Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10176. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.ch k 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 2.71863 -1.13964 -0.45115 C 1.56551 -1.5553 0.12463 C 0.5846 -0.60639 0.64638 C 0.88541 0.8155 0.5138 C 2.13048 1.19735 -0.14335 C 3.01055 0.27153 -0.59292 H -1.24717 -0.46867 1.78924 H 3.45768 -1.84902 -0.82404 H 1.33686 -2.61444 0.23611 C -0.63162 -1.04429 1.10577 C -0.04282 1.76577 0.85102 H 2.32796 2.26485 -0.24794 H 3.94754 0.55287 -1.06823 H 0.0667 2.80525 0.56457 O -1.45927 1.18646 -0.55413 S -1.98395 -0.16858 -0.6038 O -3.25496 -0.65121 -0.16745 H -0.86729 1.59279 1.53307 H -0.88971 -2.09548 1.12563 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 2.718635 -1.139636 -0.451150 2 6 0 1.565505 -1.555302 0.124630 3 6 0 0.584595 -0.606391 0.646380 4 6 0 0.885414 0.815496 0.513805 5 6 0 2.130476 1.197353 -0.143353 6 6 0 3.010551 0.271534 -0.592918 7 1 0 -1.247174 -0.468666 1.789240 8 1 0 3.457675 -1.849019 -0.824040 9 1 0 1.336865 -2.614440 0.236109 10 6 0 -0.631616 -1.044288 1.105768 11 6 0 -0.042821 1.765768 0.851016 12 1 0 2.327958 2.264852 -0.247944 13 1 0 3.947545 0.552866 -1.068230 14 1 0 0.066697 2.805254 0.564569 15 8 0 -1.459269 1.186463 -0.554129 16 16 0 -1.983948 -0.168584 -0.603801 17 8 0 -3.254963 -0.651214 -0.167452 18 1 0 -0.867286 1.592794 1.533074 19 1 0 -0.889707 -2.095478 1.125630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458261 1.461109 0.000000 4 C 2.848574 2.496930 1.459394 0.000000 5 C 2.429442 2.822785 2.503381 1.458715 0.000000 6 C 1.448004 2.437286 2.862145 2.457018 1.354172 7 H 4.604040 3.444251 2.163441 2.797094 4.233090 8 H 1.090162 2.136950 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470645 3.911978 10 C 3.695573 2.459900 1.371846 2.471962 3.770199 11 C 4.214575 3.760832 2.462248 1.370529 2.456640 12 H 3.432850 3.913275 3.476085 2.182161 1.090639 13 H 2.180728 3.397264 3.948822 3.456653 2.138340 14 H 4.860722 4.631892 3.451701 2.152211 2.710292 15 O 4.782909 4.138507 2.972024 2.603006 3.613187 16 S 4.804220 3.879718 2.889990 3.232753 4.359619 17 O 6.000242 4.913206 3.925116 4.445005 5.693920 18 H 4.925662 4.220509 2.780396 2.171420 3.457363 19 H 4.052160 2.705893 2.149564 3.463979 4.644842 6 7 8 9 10 6 C 0.000000 7 H 4.934652 0.000000 8 H 2.179469 5.556097 0.000000 9 H 3.437638 3.700516 2.491510 0.000000 10 C 4.228747 1.085074 4.592827 2.663945 0.000000 11 C 3.693340 2.706183 5.303393 4.633343 2.882359 12 H 2.135007 4.940021 4.304891 5.002405 4.641338 13 H 1.087670 6.016125 2.463464 4.306829 5.314685 14 H 4.052874 3.734251 5.923616 5.576226 3.949622 15 O 4.562662 2.876771 5.784751 4.784318 2.901124 16 S 5.013865 2.521811 5.699441 4.208973 2.349103 17 O 6.347374 2.809481 6.850209 5.010189 2.942371 18 H 4.615538 2.111765 6.008940 4.923537 2.681852 19 H 4.875261 1.792952 4.770921 2.453200 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591040 2.495361 0.000000 14 H 1.083779 2.462826 4.774962 0.000000 15 O 2.077583 3.949653 5.468032 2.490089 0.000000 16 S 3.102609 4.963947 5.993228 3.796571 1.453928 17 O 4.146919 6.299121 7.357807 4.849377 2.598287 18 H 1.083913 3.719311 5.570532 1.811184 2.207254 19 H 3.962556 5.590398 5.935129 5.024607 3.730567 16 17 18 19 16 S 0.000000 17 O 1.427870 0.000000 18 H 2.985904 3.691662 0.000000 19 H 2.810910 3.058168 3.710777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112949 0.6908575 0.5919485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155233517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778031613E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-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=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-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=5.53D-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=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221131 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543432 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089207 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638803 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801863 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633176 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852401 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055106 2 C -0.259790 3 C 0.204495 4 C -0.142507 5 C -0.069789 6 C -0.221131 7 H 0.178583 8 H 0.141274 9 H 0.160586 10 C -0.543432 11 C -0.089207 12 H 0.143324 13 H 0.154486 14 H 0.147766 15 O -0.638803 16 S 1.198137 17 O -0.633176 18 H 0.147599 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099204 3 C 0.204495 4 C -0.142507 5 C 0.073535 6 C -0.066645 10 C -0.188158 11 C 0.206158 15 O -0.638803 16 S 1.198137 17 O -0.633176 APT charges: 1 1 C -0.055106 2 C -0.259790 3 C 0.204495 4 C -0.142507 5 C -0.069789 6 C -0.221131 7 H 0.178583 8 H 0.141274 9 H 0.160586 10 C -0.543432 11 C -0.089207 12 H 0.143324 13 H 0.154486 14 H 0.147766 15 O -0.638803 16 S 1.198137 17 O -0.633176 18 H 0.147599 19 H 0.176691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099204 3 C 0.204495 4 C -0.142507 5 C 0.073535 6 C -0.066645 10 C -0.188158 11 C 0.206158 15 O -0.638803 16 S 1.198137 17 O -0.633176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5581 Z= -0.3804 Tot= 2.9002 N-N= 3.373155233517D+02 E-N=-6.031478649483D+02 KE=-3.430470255670D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.255 14.940 106.595 -18.819 -1.836 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000117 0.000000285 0.000000733 2 6 0.000000138 0.000000161 0.000000629 3 6 -0.000000501 0.000000551 0.000001789 4 6 0.000001255 -0.000002403 0.000000786 5 6 -0.000000625 -0.000000771 0.000000252 6 6 -0.000000190 -0.000000362 -0.000000359 7 1 -0.000000781 -0.000000423 -0.000002481 8 1 -0.000000155 -0.000000013 -0.000000151 9 1 -0.000000287 0.000000075 -0.000000720 10 6 0.000003886 0.000001613 -0.000001024 11 6 -0.000003902 -0.000000270 -0.000004957 12 1 -0.000000063 -0.000000079 -0.000000154 13 1 0.000000034 0.000000009 0.000000340 14 1 0.000002161 0.000000167 0.000000925 15 8 -0.000002683 0.000002843 0.000000134 16 16 0.000000731 -0.000001940 0.000001337 17 8 -0.000000268 0.000000588 -0.000000711 18 1 0.000000723 -0.000000060 0.000002955 19 1 0.000000410 0.000000028 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001440 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 0.2693 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 2.766529 -1.137297 -0.432212 2 6 0 1.612118 -1.553256 0.144122 3 6 0 0.632312 -0.603998 0.661536 4 6 0 0.931680 0.813427 0.528730 5 6 0 2.175213 1.198040 -0.124459 6 6 0 3.057738 0.272117 -0.573680 7 1 0 -1.197589 -0.470570 1.811015 8 1 0 3.505044 -1.847669 -0.804418 9 1 0 1.384166 -2.612421 0.255864 10 6 0 -0.594654 -1.039149 1.109774 11 6 0 -0.011647 1.761358 0.853709 12 1 0 2.372816 2.265488 -0.228688 13 1 0 3.994838 0.555295 -1.047520 14 1 0 0.093620 2.799074 0.557682 15 8 0 -1.399298 1.190512 -0.523316 16 16 0 -1.930277 -0.169365 -0.579499 17 8 0 -3.206387 -0.647288 -0.148179 18 1 0 -0.818506 1.591829 1.558662 19 1 0 -0.849736 -2.091262 1.130184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456740 1.459050 0.000000 4 C 2.845242 2.492410 1.454769 0.000000 5 C 2.428614 2.821142 2.499135 1.456351 0.000000 6 C 1.446120 2.436604 2.859375 2.455289 1.355722 7 H 4.603348 3.441685 2.165096 2.797622 4.231562 8 H 1.090216 2.137656 3.456635 3.934580 3.392218 9 H 2.135501 1.089165 2.182571 3.466358 3.910245 10 C 3.699311 2.463054 1.376851 2.469685 3.768357 11 C 4.215928 3.758562 2.458968 1.376245 2.460995 12 H 3.431527 3.911579 3.472147 2.181521 1.090576 13 H 2.179958 3.397551 3.946063 3.454582 2.139205 14 H 4.859974 4.628136 3.447010 2.155453 2.713237 15 O 4.772956 4.128240 2.958308 2.585044 3.596704 16 S 4.797767 3.871350 2.880267 3.222554 4.351082 17 O 5.999709 4.911641 3.923407 4.440213 5.689237 18 H 4.925868 4.219054 2.780533 2.174815 3.456923 19 H 4.053209 2.706012 2.151291 3.460117 4.641547 6 7 8 9 10 6 C 0.000000 7 H 4.934182 0.000000 8 H 2.178719 5.554426 0.000000 9 H 3.436502 3.697496 2.491419 0.000000 10 C 4.230059 1.085611 4.596233 2.668347 0.000000 11 C 3.698162 2.702664 5.304864 4.629866 2.871986 12 H 2.135806 4.939047 4.304819 5.000622 4.638748 13 H 1.087599 6.015390 2.464393 4.306837 5.315977 14 H 4.056043 3.732109 5.923289 5.571435 3.938335 15 O 4.550951 2.872104 5.775997 4.776725 2.878511 16 S 5.007518 2.518355 5.692979 4.201416 2.322511 17 O 6.345519 2.811572 6.849444 5.009809 2.925261 18 H 4.616685 2.112079 6.008942 4.921866 2.678368 19 H 4.874122 1.791975 4.771387 2.454865 1.082786 11 12 13 14 15 11 C 0.000000 12 H 2.666720 0.000000 13 H 4.595779 2.495236 0.000000 14 H 1.084236 2.469377 4.778150 0.000000 15 O 2.036575 3.933348 5.456647 2.446393 0.000000 16 S 3.076185 4.956631 5.987584 3.768418 1.460945 17 O 4.124526 6.294303 7.356131 4.823453 2.604574 18 H 1.084767 3.719270 5.570894 1.814214 2.198411 19 H 3.952406 5.586828 5.934354 5.013289 3.715659 16 17 18 19 16 S 0.000000 17 O 1.429302 0.000000 18 H 2.984891 3.691738 0.000000 19 H 2.790031 3.045173 3.708063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252953 0.6934997 0.5933576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6688460057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.089557 0.002000 0.034229 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392374697219E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-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 0.000160084 0.000281169 0.000023476 2 6 -0.000266272 0.000150635 0.000260485 3 6 0.000445543 0.000341195 -0.000525588 4 6 0.000238726 -0.000753426 -0.000499492 5 6 -0.000481779 -0.000002895 0.000211543 6 6 0.000014965 -0.000253115 0.000087453 7 1 0.000116214 -0.000116830 0.000040598 8 1 -0.000005361 0.000003299 0.000008635 9 1 -0.000004178 0.000009000 0.000009348 10 6 -0.001695368 0.000533800 -0.001636271 11 6 -0.002608763 -0.000547014 -0.001917633 12 1 -0.000025779 -0.000005746 0.000005789 13 1 -0.000005831 0.000011872 0.000018670 14 1 -0.000151550 -0.000074721 -0.000172988 15 8 0.002285350 0.001041941 0.002075907 16 16 0.001714609 -0.001075051 0.001857377 17 8 0.000128008 0.000378678 0.000182367 18 1 0.000187531 0.000057481 0.000056169 19 1 -0.000046147 0.000019729 -0.000085845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608763 RMS 0.000807816 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 = 0.000003630 at pt 43 Maximum DWI gradient std dev = 0.070917315 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 2.767117 -1.135874 -0.431808 2 6 0 1.611065 -1.552130 0.145575 3 6 0 0.633447 -0.602294 0.658378 4 6 0 0.931356 0.809656 0.525525 5 6 0 2.172544 1.197554 -0.123297 6 6 0 3.057602 0.271127 -0.572876 7 1 0 -1.193236 -0.474541 1.817460 8 1 0 3.504556 -1.847627 -0.803679 9 1 0 1.383709 -2.611340 0.257022 10 6 0 -0.605550 -1.034613 1.096249 11 6 0 -0.029074 1.755702 0.838037 12 1 0 2.370481 2.264848 -0.227608 13 1 0 3.994422 0.556522 -1.045778 14 1 0 0.075675 2.792236 0.535893 15 8 0 -1.386420 1.195032 -0.510881 16 16 0 -1.924847 -0.171660 -0.573983 17 8 0 -3.205800 -0.645220 -0.147105 18 1 0 -0.814879 1.591186 1.568502 19 1 0 -0.855539 -2.088122 1.119449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.454743 1.456329 0.000000 4 C 2.841055 2.486846 1.449139 0.000000 5 C 2.427671 2.819276 2.493850 1.453266 0.000000 6 C 1.443585 2.435757 2.855763 2.453043 1.357835 7 H 4.602278 3.438096 2.167155 2.798598 4.229765 8 H 1.090273 2.138623 3.454234 3.930559 3.392684 9 H 2.136657 1.089053 2.181799 3.461204 3.908271 10 C 3.704064 2.466776 1.383381 2.467617 3.766651 11 C 4.218104 3.756503 2.455882 1.383869 2.466336 12 H 3.429859 3.909642 3.467386 2.180796 1.090493 13 H 2.178862 3.397959 3.942481 3.451875 2.140359 14 H 4.859049 4.624207 3.442230 2.159380 2.715584 15 O 4.763533 4.118586 2.945744 2.568022 3.580007 16 S 4.792124 3.863436 2.872112 3.214000 4.343556 17 O 5.999794 4.910227 3.923068 4.436795 5.685328 18 H 4.926336 4.217862 2.781605 2.178973 3.455694 19 H 4.054233 2.705523 2.153450 3.455844 4.637819 6 7 8 9 10 6 C 0.000000 7 H 4.933493 0.000000 8 H 2.177650 5.552025 0.000000 9 H 3.435007 3.693443 2.491252 0.000000 10 C 4.231975 1.085910 4.600400 2.673484 0.000000 11 C 3.704349 2.699727 5.307141 4.626510 2.860919 12 H 2.136882 4.938282 4.304699 4.998580 4.636356 13 H 1.087528 6.014400 2.465464 4.306792 5.317868 14 H 4.059217 3.731539 5.922838 5.566629 3.927192 15 O 4.539469 2.871579 5.767595 4.769880 2.857261 16 S 5.002086 2.519125 5.686831 4.193942 2.296717 17 O 6.344381 2.817634 6.848777 5.009245 2.908411 18 H 4.617809 2.114796 6.009175 4.920873 2.676128 19 H 4.872647 1.790224 4.771445 2.455966 1.083011 11 12 13 14 15 11 C 0.000000 12 H 2.674452 0.000000 13 H 4.601664 2.494988 0.000000 14 H 1.084742 2.475319 4.780866 0.000000 15 O 1.994071 3.916511 5.444930 2.405103 0.000000 16 S 3.049997 4.950393 5.982523 3.744141 1.470283 17 O 4.102014 6.290460 7.354929 4.801111 2.613236 18 H 1.085419 3.718380 5.570849 1.817110 2.192586 19 H 3.941728 5.583020 5.933335 5.002558 3.703904 16 17 18 19 16 S 0.000000 17 O 1.430847 0.000000 18 H 2.988293 3.696123 0.000000 19 H 2.771995 3.034774 3.706832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384596 0.6958886 0.5946111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9857627885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464357807800E-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=1.00D-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=7.80D-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 0.000318685 0.000585867 0.000061643 2 6 -0.000512918 0.000377697 0.000574733 3 6 0.000803012 0.000661869 -0.001171617 4 6 0.000318982 -0.001528324 -0.001144317 5 6 -0.001004530 -0.000076996 0.000498432 6 6 0.000019555 -0.000513917 0.000222821 7 1 0.000218663 -0.000199294 0.000138141 8 1 -0.000016053 0.000003577 0.000016016 9 1 -0.000011811 0.000025497 0.000026082 10 6 -0.003887791 0.001429977 -0.004113624 11 6 -0.006153859 -0.001624069 -0.004910470 12 1 -0.000060141 -0.000016161 0.000024155 13 1 -0.000012152 0.000030943 0.000040163 14 1 -0.000425598 -0.000160536 -0.000502635 15 8 0.005686821 0.002446613 0.005284534 16 16 0.004314771 -0.002401888 0.004559670 17 8 0.000241295 0.000822192 0.000458203 18 1 0.000297420 0.000064491 0.000183817 19 1 -0.000134350 0.000072460 -0.000245748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153859 RMS 0.001968281 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 = 0.000005267 at pt 68 Maximum DWI gradient std dev = 0.038593604 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # 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 2.767892 -1.134295 -0.431562 2 6 0 1.609879 -1.550959 0.147160 3 6 0 0.635228 -0.600470 0.655089 4 6 0 0.931685 0.805547 0.522280 5 6 0 2.169889 1.197118 -0.121863 6 6 0 3.057595 0.269814 -0.572171 7 1 0 -1.187472 -0.479328 1.825412 8 1 0 3.503934 -1.847672 -0.803240 9 1 0 1.383202 -2.610262 0.257947 10 6 0 -0.616676 -1.030025 1.083335 11 6 0 -0.047085 1.750213 0.822458 12 1 0 2.368340 2.264174 -0.226625 13 1 0 3.993913 0.557688 -1.044437 14 1 0 0.059710 2.786093 0.516569 15 8 0 -1.373310 1.200629 -0.498627 16 16 0 -1.919847 -0.174300 -0.568818 17 8 0 -3.205465 -0.643526 -0.146013 18 1 0 -0.809645 1.591690 1.579395 19 1 0 -0.860379 -2.085180 1.110356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359971 0.000000 3 C 2.452353 1.453054 0.000000 4 C 2.836275 2.480682 1.443056 0.000000 5 C 2.426727 2.817430 2.488004 1.449620 0.000000 6 C 1.440562 2.434857 2.851565 2.450372 1.360401 7 H 4.600850 3.433672 2.169462 2.799979 4.227792 8 H 1.090325 2.139800 3.451335 3.925944 3.393331 9 H 2.138052 1.088935 2.180928 3.455646 3.906312 10 C 3.709594 2.470900 1.391106 2.466076 3.765317 11 C 4.221025 3.754903 2.453421 1.393015 2.472374 12 H 3.428006 3.907712 3.462266 2.180007 1.090397 13 H 2.177510 3.398516 3.938336 3.448663 2.141746 14 H 4.858255 4.620553 3.437909 2.164009 2.717589 15 O 4.754568 4.109464 2.934152 2.551733 3.563176 16 S 4.786996 3.855747 2.864957 3.206529 4.336646 17 O 6.000282 4.908862 3.923588 4.434235 5.681812 18 H 4.926836 4.216828 2.783445 2.183516 3.453634 19 H 4.055372 2.704684 2.156031 3.451613 4.634044 6 7 8 9 10 6 C 0.000000 7 H 4.932566 0.000000 8 H 2.176317 5.549006 0.000000 9 H 3.433296 3.688657 2.491017 0.000000 10 C 4.234448 1.086165 4.605121 2.679165 0.000000 11 C 3.711551 2.697638 5.310123 4.623649 2.849950 12 H 2.138210 4.937759 4.304571 4.996541 4.634443 13 H 1.087474 6.013168 2.466579 4.306730 5.320318 14 H 4.062552 3.732494 5.922529 5.562298 3.916820 15 O 4.528216 2.873665 5.759552 4.763785 2.837414 16 S 4.997217 2.522252 5.680892 4.186595 2.271592 17 O 6.343636 2.825911 6.848208 5.008702 2.891800 18 H 4.618672 2.119526 6.009419 4.920487 2.675201 19 H 4.871079 1.788032 4.771320 2.456820 1.083270 11 12 13 14 15 11 C 0.000000 12 H 2.683097 0.000000 13 H 4.608371 2.494674 0.000000 14 H 1.085367 2.480829 4.783355 0.000000 15 O 1.950944 3.899366 5.433081 2.365981 0.000000 16 S 3.024341 4.944876 5.977841 3.722988 1.481236 17 O 4.079618 6.287171 7.353988 4.781493 2.623364 18 H 1.086085 3.716656 5.570263 1.819884 2.188338 19 H 3.931230 5.579339 5.932288 4.992840 3.694383 16 17 18 19 16 S 0.000000 17 O 1.432394 0.000000 18 H 2.994343 3.703131 0.000000 19 H 2.755641 3.025930 3.707013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507954 0.6981070 0.5957397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2740591274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610457965530E-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=6.64D-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=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-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=2.68D-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=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591861 0.001038095 0.000069802 2 6 -0.000862908 0.000708634 0.001040556 3 6 0.001424991 0.001083098 -0.002069782 4 6 0.000579638 -0.002604812 -0.002014366 5 6 -0.001679624 -0.000181837 0.000980418 6 6 0.000062980 -0.000962778 0.000376794 7 1 0.000384920 -0.000323622 0.000332988 8 1 -0.000035622 0.000000437 0.000016164 9 1 -0.000025062 0.000049220 0.000039421 10 6 -0.006854665 0.002701193 -0.007310640 11 6 -0.011132405 -0.003101444 -0.009037083 12 1 -0.000103039 -0.000032931 0.000044811 13 1 -0.000024805 0.000056028 0.000055729 14 1 -0.000732685 -0.000277711 -0.000868545 15 8 0.010445250 0.004919897 0.009596906 16 16 0.007483289 -0.004550993 0.007886935 17 8 0.000233704 0.001238664 0.000859646 18 1 0.000465718 0.000104562 0.000413955 19 1 -0.000221537 0.000136298 -0.000413708 ------------------------------------------------------------------- Cartesian Forces: Max 0.011132405 RMS 0.003552396 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016229226 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # 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 2.768843 -1.132591 -0.431444 2 6 0 1.608572 -1.549768 0.148863 3 6 0 0.637511 -0.598685 0.651684 4 6 0 0.932547 0.801283 0.518971 5 6 0 2.167246 1.196749 -0.120198 6 6 0 3.057696 0.268223 -0.571543 7 1 0 -1.180673 -0.484719 1.834217 8 1 0 3.503203 -1.847790 -0.803048 9 1 0 1.382681 -2.609224 0.258652 10 6 0 -0.627919 -1.025449 1.071030 11 6 0 -0.065551 1.744875 0.806981 12 1 0 2.366365 2.263493 -0.225748 13 1 0 3.993328 0.558813 -1.043445 14 1 0 0.045445 2.780589 0.499439 15 8 0 -1.360057 1.207142 -0.486520 16 16 0 -1.915208 -0.177232 -0.563959 17 8 0 -3.205328 -0.642117 -0.144902 18 1 0 -0.803095 1.593196 1.590689 19 1 0 -0.864540 -2.082426 1.102455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362726 0.000000 3 C 2.449652 1.449257 0.000000 4 C 2.831102 2.474153 1.436861 0.000000 5 C 2.425823 2.815647 2.481829 1.445480 0.000000 6 C 1.437130 2.433934 2.846947 2.447373 1.363369 7 H 4.599090 3.428503 2.171903 2.801673 4.225593 8 H 1.090360 2.141163 3.447999 3.920918 3.394154 9 H 2.139655 1.088820 2.179913 3.449920 3.904421 10 C 3.715763 2.475317 1.399747 2.465111 3.764324 11 C 4.224605 3.753728 2.451670 1.403394 2.479009 12 H 3.426030 3.905834 3.457006 2.179105 1.090290 13 H 2.175949 3.399231 3.933798 3.445042 2.143343 14 H 4.857614 4.617170 3.434125 2.169097 2.719290 15 O 4.746071 4.100856 2.923491 2.536092 3.546289 16 S 4.782322 3.848246 2.858634 3.199990 4.330263 17 O 6.001115 4.907520 3.924774 4.432396 5.678608 18 H 4.927238 4.215830 2.785933 2.188186 3.450686 19 H 4.056661 2.703580 2.158897 3.447572 4.630291 6 7 8 9 10 6 C 0.000000 7 H 4.931366 0.000000 8 H 2.174760 5.545433 0.000000 9 H 3.431414 3.683301 2.490704 0.000000 10 C 4.237380 1.086453 4.610269 2.685296 0.000000 11 C 3.719610 2.696256 5.313703 4.621279 2.839132 12 H 2.139770 4.937368 4.304454 4.994562 4.632980 13 H 1.087447 6.011670 2.467742 4.306669 5.323233 14 H 4.066035 3.734600 5.922369 5.558441 3.907181 15 O 4.517226 2.877567 5.751877 4.758418 2.818944 16 S 4.992821 2.526923 5.675131 4.179396 2.247171 17 O 6.343201 2.835650 6.847714 5.008212 2.875495 18 H 4.619146 2.125936 6.009540 4.920598 2.675450 19 H 4.869471 1.785521 4.771077 2.457543 1.083595 11 12 13 14 15 11 C 0.000000 12 H 2.692529 0.000000 13 H 4.615768 2.494307 0.000000 14 H 1.086097 2.485951 4.785662 0.000000 15 O 1.907366 3.882022 5.421183 2.328795 0.000000 16 S 2.999200 4.939979 5.973480 3.704549 1.493546 17 O 4.057340 6.284335 7.353248 4.764202 2.634670 18 H 1.086819 3.714057 5.569047 1.822292 2.184957 19 H 3.920959 5.575830 5.931265 4.984037 3.686684 16 17 18 19 16 S 0.000000 17 O 1.433923 0.000000 18 H 3.002286 3.712091 0.000000 19 H 2.740549 3.018224 3.708416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623439 0.7001771 0.5967531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5385119743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851991685295E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=1.45D-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=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-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 0.000996520 0.001632414 0.000043563 2 6 -0.001322686 0.001101951 0.001653045 3 6 0.002308066 0.001480323 -0.003214286 4 6 0.001053372 -0.003863475 -0.003119742 5 6 -0.002479318 -0.000269751 0.001654688 6 6 0.000151801 -0.001613353 0.000546981 7 1 0.000615009 -0.000493375 0.000601294 8 1 -0.000063241 -0.000006433 0.000008827 9 1 -0.000040240 0.000075442 0.000046813 10 6 -0.010457286 0.004220422 -0.010956833 11 6 -0.017353184 -0.004865708 -0.014068438 12 1 -0.000150443 -0.000053008 0.000063675 13 1 -0.000044232 0.000086250 0.000062529 14 1 -0.001037768 -0.000401169 -0.001223764 15 8 0.016335448 0.008541256 0.014791164 16 16 0.010982284 -0.007587632 0.011616278 17 8 0.000104500 0.001617725 0.001369617 18 1 0.000708229 0.000194503 0.000707354 19 1 -0.000306830 0.000203619 -0.000582765 ------------------------------------------------------------------- Cartesian Forces: Max 0.017353184 RMS 0.005487304 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008379265 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07672 # 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 2.769938 -1.130809 -0.431409 2 6 0 1.607175 -1.548586 0.150658 3 6 0 0.640063 -0.597108 0.648183 4 6 0 0.933739 0.797100 0.515576 5 6 0 2.164630 1.196458 -0.118353 6 6 0 3.057876 0.266430 -0.570957 7 1 0 -1.173191 -0.490532 1.843304 8 1 0 3.502388 -1.847967 -0.803034 9 1 0 1.382185 -2.608261 0.259172 10 6 0 -0.639151 -1.020917 1.059246 11 6 0 -0.084324 1.739607 0.791556 12 1 0 2.364518 2.262831 -0.224975 13 1 0 3.992677 0.559921 -1.042734 14 1 0 0.032570 2.775604 0.484173 15 8 0 -1.346708 1.214423 -0.474497 16 16 0 -1.910827 -0.180415 -0.559330 17 8 0 -3.205340 -0.640897 -0.143770 18 1 0 -0.795508 1.595563 1.601783 19 1 0 -0.868314 -2.079835 1.095250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365781 0.000000 3 C 2.446777 1.445042 0.000000 4 C 2.825817 2.467575 1.430960 0.000000 5 C 2.424989 2.813964 2.475634 1.440988 0.000000 6 C 1.433408 2.433011 2.842150 2.444202 1.366635 7 H 4.597014 3.422713 2.174296 2.803571 4.223161 8 H 1.090368 2.142659 3.444354 3.915746 3.395130 9 H 2.141407 1.088718 2.178717 3.444318 3.902645 10 C 3.722367 2.479909 1.408892 2.464700 3.763600 11 C 4.228681 3.752884 2.450619 1.414545 2.486110 12 H 3.424000 3.904046 3.451869 2.178053 1.090172 13 H 2.174253 3.400089 3.929113 3.441175 2.145090 14 H 4.857112 4.614026 3.430909 2.174297 2.720739 15 O 4.738010 4.092733 2.913643 2.520881 3.529399 16 S 4.777988 3.840874 2.852851 3.194137 4.324302 17 O 6.002224 4.906209 3.926351 4.431089 5.675659 18 H 4.927411 4.214774 2.788911 2.192643 3.446821 19 H 4.058104 2.702318 2.161839 3.443860 4.626627 6 7 8 9 10 6 C 0.000000 7 H 4.929866 0.000000 8 H 2.173045 5.541369 0.000000 9 H 3.429417 3.677525 2.490299 0.000000 10 C 4.240617 1.086854 4.615673 2.691761 0.000000 11 C 3.728286 2.695427 5.317697 4.619311 2.828424 12 H 2.141511 4.937021 4.304365 4.992686 4.631874 13 H 1.087457 6.009896 2.468960 4.306623 5.326462 14 H 4.069611 3.737478 5.922326 5.555005 3.898139 15 O 4.506480 2.882565 5.744554 4.753739 2.801740 16 S 4.988769 2.532376 5.669481 4.172326 2.223374 17 O 6.342997 2.846173 6.847281 5.007820 2.859544 18 H 4.619087 2.133722 6.009405 4.921085 2.676707 19 H 4.867871 1.782812 4.770773 2.458252 1.084029 11 12 13 14 15 11 C 0.000000 12 H 2.702578 0.000000 13 H 4.623658 2.493899 0.000000 14 H 1.086940 2.490745 4.787812 0.000000 15 O 1.863417 3.864534 5.409279 2.293195 0.000000 16 S 2.974473 4.935566 5.969349 3.688324 1.506983 17 O 4.035143 6.281843 7.352656 4.748774 2.646905 18 H 1.087658 3.710533 5.567112 1.824079 2.181749 19 H 3.910883 5.572517 5.930304 4.975971 3.680367 16 17 18 19 16 S 0.000000 17 O 1.435444 0.000000 18 H 3.011385 3.722364 0.000000 19 H 2.726218 3.011213 3.710852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732049 0.7021350 0.5976692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7856097658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120220749992E-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=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-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=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-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 0.001483702 0.002270608 0.000006174 2 6 -0.001828102 0.001481864 0.002335239 3 6 0.003211724 0.001654952 -0.004485069 4 6 0.001580499 -0.004978177 -0.004376891 5 6 -0.003293019 -0.000306035 0.002435913 6 6 0.000269334 -0.002359625 0.000735144 7 1 0.000867257 -0.000682350 0.000867915 8 1 -0.000094736 -0.000016718 -0.000003379 9 1 -0.000051730 0.000097564 0.000047985 10 6 -0.014191597 0.005780082 -0.014611829 11 6 -0.024042113 -0.006766770 -0.019454564 12 1 -0.000196200 -0.000071551 0.000078885 13 1 -0.000068825 0.000119261 0.000061255 14 1 -0.001309157 -0.000513059 -0.001525581 15 8 0.022631629 0.012881192 0.020322396 16 16 0.014528010 -0.011169152 0.015413081 17 8 -0.000089416 0.001984168 0.001932142 18 1 0.000991168 0.000325060 0.000980443 19 1 -0.000398429 0.000268686 -0.000759259 ------------------------------------------------------------------- Cartesian Forces: Max 0.024042113 RMS 0.007554498 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 = 0.000001686 at pt 25 Maximum DWI gradient std dev = 0.005517027 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34595 # 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 2.771135 -1.129008 -0.431410 2 6 0 1.605740 -1.547444 0.152512 3 6 0 0.642621 -0.595878 0.644604 4 6 0 0.935023 0.793220 0.512076 5 6 0 2.162071 1.196245 -0.116384 6 6 0 3.058105 0.264528 -0.570375 7 1 0 -1.165395 -0.496573 1.852132 8 1 0 3.501511 -1.848192 -0.803132 9 1 0 1.381750 -2.607392 0.259557 10 6 0 -0.650252 -1.016431 1.047845 11 6 0 -0.103260 1.734292 0.776098 12 1 0 2.362765 2.262208 -0.224281 13 1 0 3.991969 0.561037 -1.042227 14 1 0 0.020744 2.770984 0.470389 15 8 0 -1.333304 1.222312 -0.462481 16 16 0 -1.906583 -0.183805 -0.554832 17 8 0 -3.205445 -0.639768 -0.142613 18 1 0 -0.787206 1.598614 1.612130 19 1 0 -0.872001 -2.077351 1.088254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369013 0.000000 3 C 2.443892 1.440567 0.000000 4 C 2.820715 2.461271 1.425712 0.000000 5 C 2.424253 2.812407 2.469723 1.436328 0.000000 6 C 1.429548 2.432113 2.837435 2.441043 1.370066 7 H 4.594650 3.416465 2.176444 2.805543 4.220511 8 H 1.090345 2.144213 3.440565 3.910715 3.396221 9 H 2.143232 1.088632 2.177330 3.439112 3.901011 10 C 3.729176 2.484572 1.418093 2.464747 3.763047 11 C 4.233049 3.752243 2.450167 1.425958 2.493540 12 H 3.421990 3.902372 3.447102 2.176832 1.090045 13 H 2.172507 3.401056 3.924536 3.437250 2.146905 14 H 4.856730 4.611082 3.428241 2.179265 2.722019 15 O 4.730337 4.085063 2.904432 2.505830 3.512564 16 S 4.773854 3.833570 2.847260 3.188666 4.318647 17 O 6.003521 4.904944 3.928008 4.430073 5.672905 18 H 4.927247 4.213592 2.792186 2.196554 3.442077 19 H 4.059700 2.701040 2.164640 3.440566 4.623113 6 7 8 9 10 6 C 0.000000 7 H 4.928059 0.000000 8 H 2.171261 5.536905 0.000000 9 H 3.427372 3.671485 2.489795 0.000000 10 C 4.243985 1.087429 4.621156 2.698442 0.000000 11 C 3.737302 2.694946 5.321892 4.617606 2.817716 12 H 2.143362 4.936626 4.304323 4.990941 4.630988 13 H 1.087503 6.007850 2.470243 4.306603 5.329824 14 H 4.073214 3.740731 5.922363 5.551911 3.889499 15 O 4.495938 2.887939 5.737549 4.749683 2.785608 16 S 4.984914 2.537845 5.663861 4.165350 2.200046 17 O 6.342933 2.856801 6.846885 5.007559 2.843954 18 H 4.618390 2.142530 6.008914 4.921820 2.678737 19 H 4.866331 1.780014 4.770478 2.459080 1.084600 11 12 13 14 15 11 C 0.000000 12 H 2.713068 0.000000 13 H 4.631818 2.493456 0.000000 14 H 1.087918 2.495292 4.789833 0.000000 15 O 1.819123 3.846954 5.397400 2.258779 0.000000 16 S 2.949990 4.931488 5.965338 3.673751 1.521296 17 O 4.012946 6.279578 7.352143 4.734691 2.659806 18 H 1.088641 3.706087 5.564413 1.825050 2.178035 19 H 3.900900 5.569401 5.929439 4.968411 3.674963 16 17 18 19 16 S 0.000000 17 O 1.436965 0.000000 18 H 3.020885 3.733277 0.000000 19 H 2.712122 3.004437 3.714075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835419 0.7040247 0.5985120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0232965583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165968170285E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=6.29D-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=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-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=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-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 0.001954872 0.002806968 -0.000000907 2 6 -0.002264290 0.001761047 0.002964365 3 6 0.003787489 0.001472867 -0.005699871 4 6 0.001886144 -0.005607109 -0.005633864 5 6 -0.003968766 -0.000282199 0.003184693 6 6 0.000382054 -0.003021357 0.000945818 7 1 0.001083371 -0.000852285 0.001050114 8 1 -0.000123963 -0.000029082 -0.000015752 9 1 -0.000054175 0.000109927 0.000045556 10 6 -0.017415998 0.007162850 -0.017832779 11 6 -0.030120699 -0.008640100 -0.024480879 12 1 -0.000233822 -0.000083805 0.000091030 13 1 -0.000095223 0.000151648 0.000055943 14 1 -0.001518754 -0.000601396 -0.001742465 15 8 0.028357076 0.017209898 0.025465531 16 16 0.017853852 -0.014732492 0.018934368 17 8 -0.000262517 0.002378407 0.002472708 18 1 0.001256686 0.000468432 0.001144210 19 1 -0.000503339 0.000327781 -0.000947821 ------------------------------------------------------------------- Cartesian Forces: Max 0.030120699 RMS 0.009461482 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 = 0.000004943 at pt 27 Maximum DWI gradient std dev = 0.004460296 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61519 # 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 2.772389 -1.127244 -0.431401 2 6 0 1.604318 -1.546370 0.154390 3 6 0 0.644954 -0.595064 0.640956 4 6 0 0.936177 0.789790 0.508451 5 6 0 2.159596 1.196100 -0.114337 6 6 0 3.058355 0.262607 -0.569761 7 1 0 -1.157605 -0.502679 1.860265 8 1 0 3.500598 -1.848460 -0.803285 9 1 0 1.381410 -2.606634 0.259860 10 6 0 -0.661143 -1.011977 1.036668 11 6 0 -0.122227 1.728823 0.760534 12 1 0 2.361084 2.261636 -0.223623 13 1 0 3.991211 0.562180 -1.041845 14 1 0 0.009702 2.766608 0.457756 15 8 0 -1.319893 1.230663 -0.450409 16 16 0 -1.902360 -0.187367 -0.550363 17 8 0 -3.205587 -0.638640 -0.141428 18 1 0 -0.778511 1.602164 1.621299 19 1 0 -0.875855 -2.074911 1.081075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372300 0.000000 3 C 2.441136 1.436004 0.000000 4 C 2.816029 2.455487 1.421334 0.000000 5 C 2.423628 2.810994 2.464320 1.431679 0.000000 6 C 1.425696 2.431259 2.833009 2.438053 1.373531 7 H 4.592022 3.409915 2.178180 2.807454 4.217668 8 H 1.090293 2.145759 3.436792 3.906056 3.397394 9 H 2.145054 1.088564 2.175779 3.434490 3.899536 10 C 3.735994 2.489237 1.426988 2.465118 3.762577 11 C 4.237527 3.751700 2.450167 1.437202 2.501182 12 H 3.420066 3.900832 3.442867 2.175459 1.089911 13 H 2.170789 3.402091 3.920264 3.433433 2.148707 14 H 4.856452 4.608319 3.426068 2.183743 2.723202 15 O 4.723014 4.077830 2.895683 2.490710 3.495852 16 S 4.769780 3.826271 2.841525 3.183271 4.313187 17 O 6.004915 4.903739 3.929464 4.429104 5.670290 18 H 4.926676 4.212239 2.795556 2.199667 3.436537 19 H 4.061445 2.699881 2.167144 3.437713 4.619793 6 7 8 9 10 6 C 0.000000 7 H 4.925953 0.000000 8 H 2.169497 5.532132 0.000000 9 H 3.425341 3.665313 2.489189 0.000000 10 C 4.247334 1.088197 4.626578 2.705251 0.000000 11 C 3.746409 2.694627 5.326101 4.616036 2.806896 12 H 2.145253 4.936112 4.304345 4.989345 4.630197 13 H 1.087579 6.005537 2.471599 4.306609 5.333159 14 H 4.076775 3.744045 5.922452 5.549096 3.881092 15 O 4.485581 2.893100 5.730851 4.746195 2.770340 16 S 4.981119 2.542678 5.658194 4.158420 2.176986 17 O 6.342924 2.866965 6.846506 5.007451 2.828689 18 H 4.617001 2.152017 6.008010 4.922677 2.681287 19 H 4.864901 1.777199 4.770266 2.460156 1.085312 11 12 13 14 15 11 C 0.000000 12 H 2.723837 0.000000 13 H 4.640043 2.492980 0.000000 14 H 1.089071 2.499654 4.791735 0.000000 15 O 1.774528 3.829351 5.385582 2.225245 0.000000 16 S 2.925595 4.927609 5.961339 3.660362 1.536251 17 O 3.990680 6.277434 7.351641 4.721527 2.673127 18 H 1.089801 3.700770 5.560949 1.825114 2.173265 19 H 3.890899 5.566475 5.928691 4.961153 3.670072 16 17 18 19 16 S 0.000000 17 O 1.438498 0.000000 18 H 3.030111 3.744210 0.000000 19 H 2.697800 2.997505 3.717821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935321 0.7058879 0.5993058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2590448705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220776943914E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=5.03D-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=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-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=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.002318755 0.003132238 0.000057271 2 6 -0.002537507 0.001881062 0.003435991 3 6 0.003812023 0.000962287 -0.006718790 4 6 0.001770842 -0.005621079 -0.006751212 5 6 -0.004400420 -0.000210892 0.003779131 6 6 0.000459985 -0.003449242 0.001180675 7 1 0.001218363 -0.000973634 0.001101363 8 1 -0.000145551 -0.000041427 -0.000023493 9 1 -0.000045039 0.000109976 0.000043723 10 6 -0.019685265 0.008214935 -0.020339501 11 6 -0.034679301 -0.010299773 -0.028514014 12 1 -0.000259045 -0.000087482 0.000102527 13 1 -0.000119484 0.000180153 0.000051865 14 1 -0.001646983 -0.000658879 -0.001859935 15 8 0.032669497 0.020839687 0.029569238 16 16 0.020774744 -0.017783299 0.021945604 17 8 -0.000335675 0.002833835 0.002929934 18 1 0.001451298 0.000593921 0.001152678 19 1 -0.000621238 0.000377612 -0.001143056 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679301 RMS 0.010965421 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 = 0.000006886 at pt 28 Maximum DWI gradient std dev = 0.003720703 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88444 # 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 2.773666 -1.125558 -0.431343 2 6 0 1.602947 -1.545388 0.156269 3 6 0 0.646902 -0.594672 0.637220 4 6 0 0.937032 0.786869 0.504675 5 6 0 2.157222 1.196018 -0.112246 6 6 0 3.058608 0.260738 -0.569083 7 1 0 -1.150062 -0.508743 1.867404 8 1 0 3.499675 -1.848765 -0.803444 9 1 0 1.381195 -2.605995 0.260131 10 6 0 -0.671798 -1.007537 1.025560 11 6 0 -0.141099 1.723148 0.744835 12 1 0 2.359460 2.261125 -0.222957 13 1 0 3.990406 0.563366 -1.041519 14 1 0 -0.000711 2.762412 0.446038 15 8 0 -1.306548 1.239358 -0.438258 16 16 0 -1.898053 -0.191082 -0.545829 17 8 0 -3.205714 -0.637436 -0.140209 18 1 0 -0.769705 1.606047 1.629007 19 1 0 -0.880067 -2.072461 1.073430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375546 0.000000 3 C 2.438605 1.431502 0.000000 4 C 2.811892 2.450358 1.417885 0.000000 5 C 2.423126 2.809738 2.459539 1.427185 0.000000 6 C 1.421964 2.430468 2.828996 2.435335 1.376933 7 H 4.589155 3.403186 2.179407 2.809199 4.214659 8 H 1.090219 2.147246 3.433159 3.901908 3.398623 9 H 2.146813 1.088507 2.174122 3.430541 3.898228 10 C 3.742688 2.493875 1.435352 2.465674 3.762128 11 C 4.241978 3.751191 2.450472 1.447985 2.508930 12 H 3.418277 3.899444 3.439234 2.173978 1.089776 13 H 2.169156 3.403160 3.916406 3.429835 2.150433 14 H 4.856261 4.605738 3.424319 2.187594 2.724324 15 O 4.716039 4.071049 2.887263 2.475383 3.479348 16 S 4.765638 3.818912 2.835363 3.177680 4.307817 17 O 6.006330 4.902601 3.930505 4.427963 5.667752 18 H 4.925666 4.210698 2.798853 2.201845 3.430304 19 H 4.063340 2.698954 2.169280 3.435273 4.616698 6 7 8 9 10 6 C 0.000000 7 H 4.923563 0.000000 8 H 2.167825 5.527128 0.000000 9 H 3.423371 3.659106 2.488484 0.000000 10 C 4.250568 1.089144 4.631858 2.712144 0.000000 11 C 3.755415 2.694346 5.330194 4.614520 2.795906 12 H 2.147128 4.935435 4.304445 4.987909 4.629414 13 H 1.087671 6.002971 2.473028 4.306637 5.336356 14 H 4.080229 3.747231 5.922572 5.546532 3.872818 15 O 4.475421 2.897658 5.724478 4.743253 2.755760 16 S 4.977265 2.546388 5.652410 4.151487 2.153965 17 O 6.342899 2.876243 6.846126 5.007517 2.813667 18 H 4.614914 2.161907 6.006676 4.923565 2.684131 19 H 4.863622 1.774402 4.770204 2.461589 1.086153 11 12 13 14 15 11 C 0.000000 12 H 2.734746 0.000000 13 H 4.648171 2.492472 0.000000 14 H 1.090439 2.503847 4.793500 0.000000 15 O 1.729750 3.811820 5.373882 2.192460 0.000000 16 S 2.901203 4.923818 5.957252 3.647853 1.551648 17 O 3.968315 6.275322 7.351083 4.709002 2.686638 18 H 1.091154 3.694668 5.556757 1.824266 2.167082 19 H 3.880811 5.563732 5.928077 4.954077 3.665410 16 17 18 19 16 S 0.000000 17 O 1.440047 0.000000 18 H 3.038545 3.754661 0.000000 19 H 2.682886 2.990125 3.721863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033298 0.7077584 0.6000709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987158892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281955563422E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.65D-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=8.91D-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 0.002528434 0.003213989 0.000195010 2 6 -0.002617060 0.001829758 0.003701791 3 6 0.003275841 0.000274007 -0.007493304 4 6 0.001207301 -0.005128734 -0.007652077 5 6 -0.004566049 -0.000113525 0.004158062 6 6 0.000488429 -0.003583810 0.001436507 7 1 0.001255353 -0.001035406 0.001022560 8 1 -0.000156247 -0.000051579 -0.000023321 9 1 -0.000024994 0.000098403 0.000046296 10 6 -0.020873845 0.008866547 -0.022045062 11 6 -0.037210704 -0.011541961 -0.031123651 12 1 -0.000270588 -0.000083072 0.000116138 13 1 -0.000138489 0.000202483 0.000053370 14 1 -0.001683573 -0.000680220 -0.001878376 15 8 0.035056643 0.023336826 0.032190036 16 16 0.023192537 -0.020060673 0.024336214 17 8 -0.000264463 0.003362230 0.003274847 18 1 0.001545580 0.000680228 0.001015841 19 1 -0.000744106 0.000414510 -0.001330878 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210704 RMS 0.011932285 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 = 0.000007633 at pt 19 Maximum DWI gradient std dev = 0.003119898 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15369 # 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 2.774943 -1.123975 -0.431201 2 6 0 1.601651 -1.544519 0.158133 3 6 0 0.648361 -0.594664 0.633349 4 6 0 0.937465 0.784441 0.500702 5 6 0 2.154945 1.195989 -0.110129 6 6 0 3.058848 0.258968 -0.568307 7 1 0 -1.142939 -0.514717 1.873362 8 1 0 3.498767 -1.849098 -0.803564 9 1 0 1.381132 -2.605487 0.260425 10 6 0 -0.682249 -1.003095 1.014358 11 6 0 -0.159745 1.717272 0.729030 12 1 0 2.357883 2.260682 -0.222231 13 1 0 3.989556 0.564604 -1.041181 14 1 0 -0.010546 2.758387 0.435086 15 8 0 -1.293374 1.248307 -0.426052 16 16 0 -1.893561 -0.194958 -0.541139 17 8 0 -3.205778 -0.636083 -0.138945 18 1 0 -0.761011 1.610132 1.635113 19 1 0 -0.884783 -2.069964 1.065110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378690 0.000000 3 C 2.436347 1.427170 0.000000 4 C 2.808348 2.445925 1.415312 0.000000 5 C 2.422750 2.808645 2.455401 1.422936 0.000000 6 C 1.418425 2.429754 2.825440 2.432934 1.380209 7 H 4.586066 3.396362 2.180088 2.810709 4.211507 8 H 1.090129 2.148646 3.429743 3.898321 3.399892 9 H 2.148472 1.088460 2.172425 3.427270 3.897091 10 C 3.749191 2.498492 1.443090 2.466293 3.761665 11 C 4.246317 3.750696 2.450967 1.458142 2.516688 12 H 3.416651 3.898220 3.436202 2.172442 1.089642 13 H 2.167639 3.404239 3.912996 3.426513 2.152046 14 H 4.856144 4.603355 3.422926 2.190774 2.725380 15 O 4.709453 4.064765 2.879098 2.459814 3.463156 16 S 4.761311 3.811404 2.828525 3.171650 4.302431 17 O 6.007701 4.901519 3.930972 4.426455 5.665217 18 H 4.924222 4.208974 2.801962 2.203060 3.423475 19 H 4.065395 2.698342 2.171050 3.433187 4.613847 6 7 8 9 10 6 C 0.000000 7 H 4.920910 0.000000 8 H 2.166291 5.521951 0.000000 9 H 3.421495 3.652919 2.487685 0.000000 10 C 4.253639 1.090246 4.636967 2.719120 0.000000 11 C 3.764183 2.694057 5.334094 4.613040 2.784748 12 H 2.148949 4.934582 4.304632 4.986642 4.628585 13 H 1.087769 6.000167 2.474529 4.306684 5.339353 14 H 4.083512 3.750221 5.922706 5.544224 3.864647 15 O 4.465519 2.901411 5.718483 4.740882 2.741727 16 S 4.973243 2.548626 5.646437 4.144486 2.130712 17 O 6.342792 2.884340 6.845733 5.007774 2.798751 18 H 4.612161 2.172007 6.004925 4.924427 2.687099 19 H 4.862530 1.771641 4.770350 2.463468 1.087108 11 12 13 14 15 11 C 0.000000 12 H 2.745659 0.000000 13 H 4.656071 2.491931 0.000000 14 H 1.092055 2.507834 4.795088 0.000000 15 O 1.685009 3.794486 5.362386 2.160451 0.000000 16 S 2.876816 4.920025 5.952987 3.636071 1.567318 17 O 3.945881 6.273158 7.350410 4.696962 2.700120 18 H 1.092696 3.687877 5.551897 1.822567 2.159335 19 H 3.870632 5.561171 5.927613 4.947140 3.660797 16 17 18 19 16 S 0.000000 17 O 1.441619 0.000000 18 H 3.045832 3.764260 0.000000 19 H 2.667080 2.982077 3.726034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130599 0.7096647 0.6008233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7465091841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346359709749E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-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 0.002578782 0.003079312 0.000409138 2 6 -0.002525700 0.001630212 0.003762342 3 6 0.002311696 -0.000422270 -0.008044344 4 6 0.000304039 -0.004349113 -0.008315892 5 6 -0.004504248 -0.000010689 0.004314498 6 6 0.000466389 -0.003442275 0.001706528 7 1 0.001200840 -0.001041950 0.000843852 8 1 -0.000154909 -0.000057733 -0.000013473 9 1 0.000003103 0.000077915 0.000055805 10 6 -0.021076679 0.009107239 -0.022980236 11 6 -0.037538080 -0.012163501 -0.032052609 12 1 -0.000269329 -0.000072652 0.000134038 13 1 -0.000150303 0.000217361 0.000063147 14 1 -0.001626093 -0.000661082 -0.001806203 15 8 0.035286574 0.024514087 0.033067256 16 16 0.025058809 -0.021514702 0.026062295 17 8 -0.000041226 0.003955993 0.003508279 18 1 0.001535778 0.000718754 0.000780189 19 1 -0.000859443 0.000435094 -0.001494612 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538080 RMS 0.012315621 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 = 0.000007773 at pt 29 Maximum DWI gradient std dev = 0.002780212 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42293 # 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 2.776207 -1.122504 -0.430935 2 6 0 1.600435 -1.543778 0.159980 3 6 0 0.649260 -0.594990 0.629253 4 6 0 0.937390 0.782445 0.496461 5 6 0 2.152749 1.196009 -0.107988 6 6 0 3.059065 0.257329 -0.567395 7 1 0 -1.136352 -0.520606 1.878033 8 1 0 3.497900 -1.849449 -0.803593 9 1 0 1.381247 -2.605117 0.260801 10 6 0 -0.692585 -0.998629 1.002871 11 6 0 -0.178012 1.711267 0.713205 12 1 0 2.356343 2.260309 -0.221381 13 1 0 3.988665 0.565908 -1.040759 14 1 0 -0.019775 2.754574 0.424814 15 8 0 -1.280522 1.257444 -0.413859 16 16 0 -1.888775 -0.199032 -0.536190 17 8 0 -3.205734 -0.634498 -0.137612 18 1 0 -0.752586 1.614324 1.639597 19 1 0 -0.890127 -2.067401 1.055923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381700 0.000000 3 C 2.434373 1.423077 0.000000 4 C 2.805377 2.442162 1.413499 0.000000 5 C 2.422499 2.807720 2.451873 1.418975 0.000000 6 C 1.415121 2.429128 2.822335 2.430851 1.383324 7 H 4.582765 3.389482 2.180228 2.811955 4.208234 8 H 1.090029 2.149949 3.426582 3.895281 3.401193 9 H 2.150013 1.088416 2.170754 3.424634 3.896124 10 C 3.755485 2.503117 1.450195 2.466880 3.761166 11 C 4.250497 3.750233 2.451581 1.467587 2.524341 12 H 3.415205 3.897167 3.433721 2.170900 1.089515 13 H 2.166258 3.405318 3.910019 3.423479 2.153527 14 H 4.856085 4.601201 3.421840 2.193307 2.726327 15 O 4.703349 4.059069 2.871176 2.444062 3.447416 16 S 4.756674 3.803627 2.820756 3.164945 4.296908 17 O 6.008977 4.900470 3.930728 4.424393 5.662594 18 H 4.922369 4.207087 2.804824 2.203362 3.416139 19 H 4.067627 2.698109 2.172500 3.431390 4.611250 6 7 8 9 10 6 C 0.000000 7 H 4.918010 0.000000 8 H 2.164920 5.516632 0.000000 9 H 3.419734 3.646771 2.486802 0.000000 10 C 4.256530 1.091487 4.641915 2.726216 0.000000 11 C 3.772604 2.693788 5.337762 4.611630 2.773486 12 H 2.150692 4.933552 4.304909 4.985548 4.627681 13 H 1.087866 5.997138 2.476096 4.306749 5.342126 14 H 4.086559 3.753051 5.922842 5.542207 3.856599 15 O 4.455986 2.904309 5.712967 4.739152 2.728123 16 S 4.968940 2.549122 5.640182 4.137329 2.106878 17 O 6.342537 2.891044 6.845315 5.008240 2.783740 18 H 4.608788 2.182213 6.002794 4.925242 2.690083 19 H 4.861651 1.768917 4.770753 2.465867 1.088168 11 12 13 14 15 11 C 0.000000 12 H 2.756420 0.000000 13 H 4.663629 2.491356 0.000000 14 H 1.093937 2.511533 4.796432 0.000000 15 O 1.640657 3.777509 5.351220 2.129379 0.000000 16 S 2.852532 4.916146 5.948448 3.624981 1.583117 17 O 3.923468 6.270855 7.349560 4.685347 2.713337 18 H 1.094410 3.680485 5.546435 1.820132 2.150061 19 H 3.860426 5.558790 5.927310 4.940370 3.656126 16 17 18 19 16 S 0.000000 17 O 1.443217 0.000000 18 H 3.051760 3.772746 0.000000 19 H 2.650080 2.973175 3.730240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228250 0.7116330 0.6015763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0052954946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410755042135E-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=6.79D-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=4.61D-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 0.002486627 0.002780922 0.000688580 2 6 -0.002310303 0.001321474 0.003641735 3 6 0.001093045 -0.001002257 -0.008420312 4 6 -0.000773396 -0.003493854 -0.008747863 5 6 -0.004272884 0.000080809 0.004268064 6 6 0.000400028 -0.003079660 0.001982326 7 1 0.001073324 -0.001005368 0.000603830 8 1 -0.000141596 -0.000058646 0.000007071 9 1 0.000035453 0.000051817 0.000073564 10 6 -0.020463765 0.008952868 -0.023208791 11 6 -0.035658402 -0.011983381 -0.031147512 12 1 -0.000256991 -0.000058593 0.000157663 13 1 -0.000153868 0.000224168 0.000082626 14 1 -0.001477939 -0.000599024 -0.001654394 15 8 0.033286186 0.024335948 0.032052434 16 16 0.026335668 -0.022210951 0.027086611 17 8 0.000317078 0.004597131 0.003649056 18 1 0.001435522 0.000710487 0.000504414 19 1 -0.000953790 0.000436111 -0.001619102 ------------------------------------------------------------------- Cartesian Forces: Max 0.035658402 RMS 0.012115911 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= -0.0011056882 Current lowest Hessian eigenvalue = 0.0002119817 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569609 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69217 # 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 2.777456 -1.121147 -0.430495 2 6 0 1.599292 -1.543179 0.161816 3 6 0 0.649528 -0.595599 0.624789 4 6 0 0.936732 0.780793 0.491837 5 6 0 2.150598 1.196072 -0.105811 6 6 0 3.059248 0.255842 -0.566293 7 1 0 -1.130381 -0.526479 1.881335 8 1 0 3.497104 -1.849804 -0.803458 9 1 0 1.381571 -2.604900 0.261333 10 6 0 -0.702948 -0.994110 0.990848 11 6 0 -0.195685 1.705275 0.697529 12 1 0 2.354827 2.260008 -0.220319 13 1 0 3.987737 0.567296 -1.040163 14 1 0 -0.028299 2.751061 0.415189 15 8 0 -1.268221 1.266723 -0.401811 16 16 0 -1.883555 -0.203385 -0.530860 17 8 0 -3.205526 -0.632576 -0.136169 18 1 0 -0.744520 1.618566 1.642541 19 1 0 -0.896235 -2.064763 1.045638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384562 0.000000 3 C 2.432673 1.419262 0.000000 4 C 2.802916 2.439005 1.412309 0.000000 5 C 2.422369 2.806966 2.448892 1.415313 0.000000 6 C 1.412071 2.428598 2.819641 2.429051 1.386261 7 H 4.579233 3.382534 2.179854 2.812938 4.204849 8 H 1.089925 2.151154 3.423684 3.892729 3.402521 9 H 2.151428 1.088374 2.169165 3.422562 3.895329 10 C 3.761591 2.507804 1.456709 2.467355 3.760622 11 C 4.254487 3.749851 2.452284 1.476260 2.531736 12 H 3.413942 3.896292 3.431726 2.169387 1.089395 13 H 2.165021 3.406396 3.907433 3.420708 2.154867 14 H 4.856071 4.599320 3.421040 2.195248 2.727090 15 O 4.697898 4.054116 2.863549 2.428281 3.432335 16 S 4.751566 3.795401 2.811737 3.157298 4.291099 17 O 6.010107 4.899415 3.929614 4.421572 5.659764 18 H 4.920144 4.205073 2.807440 2.202860 3.408364 19 H 4.070059 2.698304 2.173693 3.429818 4.608912 6 7 8 9 10 6 C 0.000000 7 H 4.914865 0.000000 8 H 2.163726 5.511163 0.000000 9 H 3.418100 3.640623 2.485847 0.000000 10 C 4.259247 1.092860 4.646740 2.733506 0.000000 11 C 3.780567 2.693656 5.341184 4.610381 2.762251 12 H 2.152345 4.932356 4.305276 4.984631 4.626683 13 H 1.087957 5.993883 2.477725 4.306835 5.344673 14 H 4.089299 3.755854 5.922966 5.540552 3.848745 15 O 4.447012 2.906429 5.708098 4.738208 2.714848 16 S 4.964216 2.547616 5.633516 4.129878 2.081988 17 O 6.342056 2.896170 6.844864 5.008944 2.768351 18 H 4.604847 2.192517 6.000324 4.926020 2.693049 19 H 4.861005 1.766219 4.771456 2.468862 1.089339 11 12 13 14 15 11 C 0.000000 12 H 2.766818 0.000000 13 H 4.670716 2.490745 0.000000 14 H 1.096085 2.514814 4.797439 0.000000 15 O 1.597250 3.761121 5.340579 2.099560 0.000000 16 S 2.828573 4.912089 5.943518 3.614655 1.598908 17 O 3.901248 6.268305 7.348464 4.674159 2.725995 18 H 1.096261 3.672553 5.540427 1.817116 2.139494 19 H 3.850343 5.556590 5.927182 4.933856 3.651340 16 17 18 19 16 S 0.000000 17 O 1.444850 0.000000 18 H 3.056236 3.779947 0.000000 19 H 2.631516 2.963217 3.734465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327120 0.7136931 0.6023419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2768553103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471996551602E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=7.27D-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 0.002275437 0.002373568 0.001020948 2 6 -0.002021614 0.000944781 0.003367579 3 6 -0.000223439 -0.001401374 -0.008667859 4 6 -0.001856733 -0.002713100 -0.008952845 5 6 -0.003921894 0.000147698 0.004042917 6 6 0.000298634 -0.002559929 0.002254031 7 1 0.000894677 -0.000939792 0.000338526 8 1 -0.000116771 -0.000053561 0.000039430 9 1 0.000068084 0.000023284 0.000099914 10 6 -0.019185918 0.008420041 -0.022772481 11 6 -0.031657579 -0.010867533 -0.028333509 12 1 -0.000235221 -0.000042928 0.000187822 13 1 -0.000148326 0.000222456 0.000112595 14 1 -0.001247203 -0.000494089 -0.001434414 15 8 0.029076877 0.022848630 0.029081658 16 16 0.026967954 -0.022247719 0.027338790 17 8 0.000779722 0.005263261 0.003724317 18 1 0.001267169 0.000661972 0.000243956 19 1 -0.001013855 0.000414334 -0.001691374 ------------------------------------------------------------------- Cartesian Forces: Max 0.031657579 RMS 0.011361327 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002594679 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96137 # 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 2.778688 -1.119899 -0.429800 2 6 0 1.598204 -1.542744 0.163653 3 6 0 0.649058 -0.596455 0.619724 4 6 0 0.935399 0.779382 0.486660 5 6 0 2.148445 1.196169 -0.103577 6 6 0 3.059384 0.254526 -0.564916 7 1 0 -1.125098 -0.532486 1.883164 8 1 0 3.496431 -1.850139 -0.803037 9 1 0 1.382142 -2.604856 0.262135 10 6 0 -0.713535 -0.989512 0.977951 11 6 0 -0.212414 1.699549 0.682302 12 1 0 2.353323 2.259781 -0.218908 13 1 0 3.986783 0.568795 -1.039257 14 1 0 -0.035921 2.747998 0.406240 15 8 0 -1.256852 1.276108 -0.390142 16 16 0 -1.877701 -0.208158 -0.524985 17 8 0 -3.205078 -0.630151 -0.134543 18 1 0 -0.736844 1.622841 1.644119 19 1 0 -0.903268 -2.062066 1.033936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387274 0.000000 3 C 2.431218 1.415748 0.000000 4 C 2.800871 2.436373 1.411604 0.000000 5 C 2.422355 2.806390 2.446391 1.411939 0.000000 6 C 1.409287 2.428176 2.817306 2.427467 1.389005 7 H 4.575413 3.375457 2.178991 2.813693 4.201365 8 H 1.089821 2.152266 3.421039 3.890576 3.403866 9 H 2.152722 1.088330 2.167707 3.420973 3.894709 10 C 3.767544 2.512625 1.462696 2.467658 3.760031 11 C 4.258257 3.749640 2.453097 1.484069 2.538632 12 H 3.412865 3.895607 3.430147 2.167929 1.089287 13 H 2.163936 3.407477 3.905180 3.418144 2.156057 14 H 4.856091 4.597791 3.420547 2.196675 2.727552 15 O 4.693400 4.050180 2.856364 2.412775 3.418268 16 S 4.745766 3.786457 2.801008 3.148364 4.284807 17 O 6.011030 4.898291 3.927393 4.417717 5.656555 18 H 4.917594 4.202994 2.809873 2.201711 3.400203 19 H 4.072714 2.698971 2.174696 3.428415 4.606841 6 7 8 9 10 6 C 0.000000 7 H 4.911453 0.000000 8 H 2.162712 5.505490 0.000000 9 H 3.416609 3.634378 2.484835 0.000000 10 C 4.261805 1.094379 4.651496 2.741093 0.000000 11 C 3.787916 2.693889 5.344347 4.609452 2.751287 12 H 2.153901 4.931011 4.305734 4.983902 4.625580 13 H 1.088041 5.990383 2.479412 4.306952 5.347002 14 H 4.091633 3.758881 5.923067 5.539378 3.841223 15 O 4.438926 2.907970 5.704174 4.738316 2.701834 16 S 4.958879 2.543773 5.626252 4.121929 2.055387 17 O 6.341242 2.899482 6.844376 5.009930 2.752194 18 H 4.600377 2.203024 5.997564 4.926804 2.696054 19 H 4.860610 1.763522 4.772498 2.472529 1.090644 11 12 13 14 15 11 C 0.000000 12 H 2.776517 0.000000 13 H 4.677139 2.490100 0.000000 14 H 1.098456 2.517469 4.797972 0.000000 15 O 1.555727 3.745703 5.330793 2.071558 0.000000 16 S 2.805364 4.907746 5.938039 3.605301 1.614523 17 O 3.879533 6.265353 7.347029 4.663464 2.737653 18 H 1.098182 3.664109 5.533911 1.813730 2.128109 19 H 3.840660 5.554580 5.927238 4.927779 3.646426 16 17 18 19 16 S 0.000000 17 O 1.446531 0.000000 18 H 3.059269 3.785735 0.000000 19 H 2.610887 2.951957 3.738791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427884 0.7158828 0.6031318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5616064472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527191008894E-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=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-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=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-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 0.001968374 0.001905249 0.001394743 2 6 -0.001706426 0.000538322 0.002960238 3 6 -0.001507967 -0.001601469 -0.008816706 4 6 -0.002797371 -0.002088099 -0.008919672 5 6 -0.003483226 0.000179983 0.003656964 6 6 0.000174620 -0.001945553 0.002508577 7 1 0.000686938 -0.000858906 0.000078834 8 1 -0.000080753 -0.000042243 0.000085443 9 1 0.000096991 -0.000004843 0.000134188 10 6 -0.017334339 0.007508523 -0.021657885 11 6 -0.025746464 -0.008771927 -0.023674990 12 1 -0.000205054 -0.000027262 0.000224522 13 1 -0.000132431 0.000211493 0.000153620 14 1 -0.000948267 -0.000351588 -0.001158954 15 8 0.022817935 0.020172683 0.024235556 16 16 0.026860057 -0.021701133 0.026686374 17 8 0.001306894 0.005928176 0.003764513 18 1 0.001056234 0.000582775 0.000043443 19 1 -0.001025744 0.000365819 -0.001698809 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860057 RMS 0.010119906 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 = 0.002956119 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23050 # 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 2.779905 -1.118759 -0.428715 2 6 0 1.597135 -1.542510 0.165496 3 6 0 0.647665 -0.597541 0.613686 4 6 0 0.933263 0.778096 0.480673 5 6 0 2.146237 1.196293 -0.101261 6 6 0 3.059457 0.253411 -0.563130 7 1 0 -1.120603 -0.538883 1.883341 8 1 0 3.495976 -1.850415 -0.802097 9 1 0 1.383020 -2.605022 0.263386 10 6 0 -0.724562 -0.984849 0.963758 11 6 0 -0.227579 1.694529 0.668071 12 1 0 2.351827 2.259634 -0.216924 13 1 0 3.985839 0.570430 -1.037807 14 1 0 -0.042279 2.745643 0.398111 15 8 0 -1.247091 1.285545 -0.379270 16 16 0 -1.870936 -0.213573 -0.518364 17 8 0 -3.204275 -0.626960 -0.132607 18 1 0 -0.729540 1.627165 1.644604 19 1 0 -0.911402 -2.059385 1.020386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389819 0.000000 3 C 2.429962 1.412563 0.000000 4 C 2.799130 2.434189 1.411254 0.000000 5 C 2.422442 2.806014 2.444322 1.408844 0.000000 6 C 1.406793 2.427882 2.815272 2.426008 1.391517 7 H 4.571195 3.368139 2.177667 2.814299 4.197824 8 H 1.089722 2.153286 3.418627 3.888710 3.405201 9 H 2.153896 1.088282 2.166434 3.419792 3.894286 10 C 3.773354 2.517635 1.468184 2.467738 3.759406 11 C 4.261747 3.749744 2.454097 1.490812 2.544624 12 H 3.411986 3.895139 3.428926 2.166546 1.089193 13 H 2.163014 3.408572 3.903203 3.415717 2.157071 14 H 4.856126 4.596742 3.420435 2.197667 2.727537 15 O 4.690396 4.047751 2.849926 2.398114 3.405867 16 S 4.738958 3.776407 2.787888 3.137677 4.277777 17 O 6.011651 4.897002 3.923679 4.412427 5.652717 18 H 4.914769 4.200954 2.812259 2.200129 3.391724 19 H 4.075588 2.700139 2.175564 3.427153 4.605072 6 7 8 9 10 6 C 0.000000 7 H 4.907734 0.000000 8 H 2.161883 5.499500 0.000000 9 H 3.415290 3.627852 2.483801 0.000000 10 C 4.264208 1.096069 4.656221 2.749070 0.000000 11 C 3.794374 2.694903 5.347231 4.609114 2.741074 12 H 2.155350 4.929562 4.306276 4.983389 4.624375 13 H 1.088119 5.986604 2.481132 4.307118 5.349115 14 H 4.093405 3.762553 5.923132 5.538884 3.834323 15 O 4.432319 2.909287 5.701729 4.739937 2.689136 16 S 4.952661 2.537127 5.618141 4.113197 2.026259 17 O 6.339932 2.900602 6.843860 5.011269 2.734790 18 H 4.595409 2.213976 5.994572 4.927685 2.699295 19 H 4.860480 1.760790 4.773897 2.476922 1.092128 11 12 13 14 15 11 C 0.000000 12 H 2.784940 0.000000 13 H 4.682575 2.489429 0.000000 14 H 1.100934 2.519169 4.797827 0.000000 15 O 1.517760 3.731945 5.322463 2.046406 0.000000 16 S 2.783722 4.902994 5.931804 3.597342 1.629689 17 O 3.858901 6.261773 7.345125 4.653421 2.747561 18 H 1.100054 3.655150 5.526917 1.810267 2.116750 19 H 3.831920 5.552795 5.927483 4.922488 3.641467 16 17 18 19 16 S 0.000000 17 O 1.448271 0.000000 18 H 3.060969 3.789970 0.000000 19 H 2.587562 2.939133 3.743444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530598 0.7182489 0.6039558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8570339061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574039850380E-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=6.44D-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=6.79D-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 0.001591240 0.001418902 0.001795804 2 6 -0.001409196 0.000139013 0.002430453 3 6 -0.002636349 -0.001613670 -0.008867705 4 6 -0.003471062 -0.001637561 -0.008616074 5 6 -0.002974263 0.000172094 0.003122560 6 6 0.000047476 -0.001302511 0.002725886 7 1 0.000473425 -0.000775358 -0.000145536 8 1 -0.000033696 -0.000025283 0.000147815 9 1 0.000117742 -0.000029789 0.000173751 10 6 -0.014934769 0.006191557 -0.019777038 11 6 -0.018455602 -0.005843538 -0.017571062 12 1 -0.000166880 -0.000012950 0.000265948 13 1 -0.000104148 0.000189940 0.000205928 14 1 -0.000608293 -0.000186474 -0.000847887 15 8 0.015007342 0.016575352 0.017939610 16 16 0.025855591 -0.020585942 0.024911307 17 8 0.001845452 0.006555904 0.003801754 18 1 0.000829314 0.000485069 -0.000068934 19 1 -0.000973325 0.000285247 -0.001626578 ------------------------------------------------------------------- Cartesian Forces: Max 0.025855591 RMS 0.008541882 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003683683 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 3.49941 # 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 2.781089 -1.117741 -0.427009 2 6 0 1.596029 -1.542542 0.167297 3 6 0 0.645069 -0.598845 0.606142 4 6 0 0.930154 0.776818 0.473570 5 6 0 2.143937 1.196424 -0.098880 6 6 0 3.059450 0.252549 -0.560733 7 1 0 -1.117058 -0.546069 1.881637 8 1 0 3.495939 -1.850567 -0.800184 9 1 0 1.384265 -2.605457 0.265355 10 6 0 -0.736088 -0.980322 0.947958 11 6 0 -0.240118 1.690942 0.655773 12 1 0 2.350382 2.259583 -0.214017 13 1 0 3.985020 0.572196 -1.035401 14 1 0 -0.046765 2.744393 0.391141 15 8 0 -1.240099 1.294887 -0.369903 16 16 0 -1.862955 -0.219899 -0.510859 17 8 0 -3.202944 -0.622586 -0.130148 18 1 0 -0.722587 1.631574 1.644400 19 1 0 -0.920639 -2.056992 1.004621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392129 0.000000 3 C 2.428834 1.409778 0.000000 4 C 2.797563 2.432412 1.411133 0.000000 5 C 2.422600 2.805885 2.442673 1.406072 0.000000 6 C 1.404656 2.427752 2.813486 2.424571 1.393690 7 H 4.566422 3.360471 2.175952 2.814917 4.194380 8 H 1.089635 2.154195 3.416434 3.887012 3.406449 9 H 2.154945 1.088231 2.165418 3.418970 3.894107 10 C 3.778883 2.522755 1.473078 2.467579 3.758809 11 C 4.264834 3.750396 2.455432 1.496114 2.549072 12 H 3.411332 3.894946 3.428026 2.165275 1.089120 13 H 2.162285 3.409674 3.901445 3.413367 2.157850 14 H 4.856151 4.596378 3.420833 2.198298 2.726812 15 O 4.689775 4.047619 2.844775 2.385339 3.396300 16 S 4.730782 3.764818 2.771548 3.124740 4.269764 17 O 6.011818 4.895399 3.917894 4.405145 5.647912 18 H 4.911743 4.199147 2.814824 2.198409 3.383097 19 H 4.078548 2.701738 2.176332 3.426066 4.603701 6 7 8 9 10 6 C 0.000000 7 H 4.903691 0.000000 8 H 2.161239 5.493052 0.000000 9 H 3.414215 3.620782 2.482821 0.000000 10 C 4.266407 1.097939 4.660835 2.757337 0.000000 11 C 3.799475 2.697403 5.349787 4.609782 2.732583 12 H 2.156659 4.928142 4.306881 4.983151 4.623145 13 H 1.088193 5.982543 2.482803 4.307363 5.350971 14 H 4.094377 3.767525 5.923147 5.539365 3.828670 15 O 4.428206 2.910961 5.701674 4.743788 2.677194 16 S 4.945277 2.527210 5.608969 4.103393 1.994047 17 O 6.337889 2.898975 6.843385 5.013051 2.715818 18 H 4.590003 2.225762 5.991433 4.928795 2.703186 19 H 4.860599 1.758017 4.775573 2.481917 1.093840 11 12 13 14 15 11 C 0.000000 12 H 2.791161 0.000000 13 H 4.686518 2.488772 0.000000 14 H 1.103256 2.519439 4.796744 0.000000 15 O 1.486214 3.721087 5.316675 2.025907 0.000000 16 S 2.765129 4.897770 5.924641 3.591542 1.643896 17 O 3.840367 6.257264 7.342602 4.644325 2.754441 18 H 1.101674 3.645716 5.519527 1.807141 2.106797 19 H 3.825155 5.551349 5.927884 4.918669 3.636821 16 17 18 19 16 S 0.000000 17 O 1.450058 0.000000 18 H 3.061623 3.792417 0.000000 19 H 2.561162 2.924746 3.748874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633200 0.7208276 0.6048124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1532098495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611506270662E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=5.91D-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=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001187799 0.000960411 0.002194611 2 6 -0.001175386 -0.000209672 0.001788674 3 6 -0.003447830 -0.001469163 -0.008772548 4 6 -0.003787013 -0.001321760 -0.008007524 5 6 -0.002417779 0.000127568 0.002464933 6 6 -0.000048998 -0.000716621 0.002875298 7 1 0.000284215 -0.000700883 -0.000299388 8 1 0.000023233 -0.000005233 0.000228324 9 1 0.000124973 -0.000048338 0.000211073 10 6 -0.011994122 0.004437118 -0.016995672 11 6 -0.010991797 -0.002605416 -0.011100002 12 1 -0.000121626 -0.000001642 0.000305491 13 1 -0.000061337 0.000156437 0.000267903 14 1 -0.000280219 -0.000029795 -0.000541153 15 8 0.006859375 0.012621537 0.011320327 16 16 0.023756359 -0.018836547 0.021745143 17 8 0.002314987 0.007088645 0.003865703 18 1 0.000615141 0.000385454 -0.000092112 19 1 -0.000839975 0.000167899 -0.001459080 ------------------------------------------------------------------- Cartesian Forces: Max 0.023756359 RMS 0.006893638 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 = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004421405 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 = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76788 # 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 2.782205 -1.116890 -0.424384 2 6 0 1.594809 -1.542923 0.168870 3 6 0 0.641065 -0.600317 0.596602 4 6 0 0.925975 0.775483 0.465197 5 6 0 2.141575 1.196535 -0.096560 6 6 0 3.059377 0.251997 -0.557513 7 1 0 -1.114562 -0.554519 1.878095 8 1 0 3.496681 -1.850508 -0.796538 9 1 0 1.385856 -2.606213 0.268298 10 6 0 -0.747547 -0.976610 0.931038 11 6 0 -0.248844 1.689631 0.646459 12 1 0 2.349131 2.259635 -0.209821 13 1 0 3.984610 0.573971 -1.031427 14 1 0 -0.048747 2.744656 0.385749 15 8 0 -1.237307 1.303851 -0.362797 16 16 0 -1.853714 -0.227233 -0.502748 17 8 0 -3.200902 -0.616538 -0.126887 18 1 0 -0.716013 1.636097 1.643997 19 1 0 -0.930272 -2.055576 0.987027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394046 0.000000 3 C 2.427702 1.407511 0.000000 4 C 2.796071 2.431081 1.411122 0.000000 5 C 2.422769 2.806072 2.441451 1.403759 0.000000 6 C 1.402996 2.427824 2.811876 2.423092 1.395346 7 H 4.560972 3.352474 2.174063 2.815844 4.191406 8 H 1.089573 2.154934 3.414434 3.885399 3.407455 9 H 2.155849 1.088179 2.164744 3.418498 3.894243 10 C 3.783649 2.527497 1.477054 2.467289 3.758397 11 C 4.267379 3.751873 2.457293 1.499575 2.551338 12 H 3.410940 3.895107 3.427409 2.164192 1.089077 13 H 2.161779 3.410734 3.899836 3.411120 2.158319 14 H 4.856144 4.596917 3.421863 2.198645 2.725218 15 O 4.692574 4.050638 2.841581 2.375823 3.391054 16 S 4.721162 3.751589 2.751670 3.109506 4.260803 17 O 6.011358 4.893312 3.909528 4.395384 5.641828 18 H 4.908632 4.197864 2.817844 2.196896 3.374695 19 H 4.081139 2.703373 2.176996 3.425326 4.602894 6 7 8 9 10 6 C 0.000000 7 H 4.899430 0.000000 8 H 2.160762 5.486056 0.000000 9 H 3.413502 3.612891 2.482045 0.000000 10 C 4.268247 1.099899 4.664943 2.765183 0.000000 11 C 3.802718 2.702333 5.351989 4.611890 2.727367 12 H 2.157765 4.927070 4.307480 4.983269 4.622148 13 H 1.088264 5.978325 2.484219 4.307712 5.352466 14 H 4.094329 3.774601 5.923123 5.541090 3.825374 15 O 4.427844 2.913795 5.705151 4.750565 2.667279 16 S 4.936711 2.514334 5.598934 4.092539 1.959825 17 O 6.334894 2.894238 6.843152 5.015309 2.695887 18 H 4.584316 2.238847 5.988273 4.930273 2.708420 19 H 4.860843 1.755318 4.777140 2.486809 1.095761 11 12 13 14 15 11 C 0.000000 12 H 2.794207 0.000000 13 H 4.688511 2.488231 0.000000 14 H 1.105028 2.517889 4.794604 0.000000 15 O 1.464406 3.714762 5.314905 2.012191 0.000000 16 S 2.751482 4.892261 5.916710 3.588796 1.656430 17 O 3.825066 6.251569 7.339420 4.636432 2.756674 18 H 1.102812 3.636008 5.511975 1.804810 2.099847 19 H 3.821899 5.550493 5.928300 4.917403 3.633462 16 17 18 19 16 S 0.000000 17 O 1.451808 0.000000 18 H 3.061841 3.792765 0.000000 19 H 2.532788 2.909879 3.755791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729172 0.7235808 0.6056667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279898239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640403706713E-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=7.59D-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 0.000844065 0.000580271 0.002526634 2 6 -0.001034297 -0.000456805 0.001073623 3 6 -0.003738351 -0.001224888 -0.008413310 4 6 -0.003730795 -0.001056643 -0.007132308 5 6 -0.001878582 0.000066615 0.001760749 6 6 -0.000067648 -0.000295396 0.002926144 7 1 0.000157052 -0.000643050 -0.000345627 8 1 0.000084658 0.000012120 0.000320974 9 1 0.000113917 -0.000057025 0.000229866 10 6 -0.008660925 0.002322621 -0.013337480 11 6 -0.005225552 0.000001247 -0.006007456 12 1 -0.000074378 0.000004269 0.000327934 13 1 -0.000005805 0.000112976 0.000332814 14 1 -0.000042533 0.000077066 -0.000305938 15 8 0.000330673 0.009169047 0.006191947 16 16 0.020505337 -0.016384293 0.017151893 17 8 0.002605026 0.007446384 0.003961327 18 1 0.000443220 0.000304258 -0.000064017 19 1 -0.000625083 0.000021229 -0.001197767 ------------------------------------------------------------------- Cartesian Forces: Max 0.020505337 RMS 0.005438250 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004162791 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03594 # 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 2.783275 -1.116258 -0.420609 2 6 0 1.593392 -1.543688 0.169873 3 6 0 0.635890 -0.601854 0.585048 4 6 0 0.920844 0.774143 0.455695 5 6 0 2.139219 1.196602 -0.094526 6 6 0 3.059336 0.251723 -0.553337 7 1 0 -1.112704 -0.564674 1.873581 8 1 0 3.498661 -1.850210 -0.790269 9 1 0 1.387579 -2.607273 0.272120 10 6 0 -0.757591 -0.974896 0.914722 11 6 0 -0.253831 1.690753 0.640056 12 1 0 2.348260 2.259763 -0.204296 13 1 0 3.985061 0.575506 -1.025219 14 1 0 -0.048409 2.746402 0.381702 15 8 0 -1.239239 1.312283 -0.357777 16 16 0 -1.843720 -0.235252 -0.494965 17 8 0 -3.198093 -0.608438 -0.122559 18 1 0 -0.709773 1.640827 1.643669 19 1 0 -0.938602 -2.056214 0.969227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395417 0.000000 3 C 2.426359 1.405785 0.000000 4 C 2.794668 2.430299 1.411133 0.000000 5 C 2.422903 2.806604 2.440545 1.402017 0.000000 6 C 1.401856 2.428071 2.810268 2.421614 1.396395 7 H 4.554799 3.344255 2.172390 2.817472 4.189336 8 H 1.089546 2.155430 3.412528 3.883914 3.408108 9 H 2.156610 1.088129 2.164409 3.418408 3.894721 10 C 3.786927 2.530897 1.479741 2.467182 3.758389 11 C 4.269465 3.754319 2.459812 1.501341 2.551565 12 H 3.410798 3.895647 3.426970 2.163370 1.089063 13 H 2.161460 3.411644 3.898216 3.409104 2.158491 14 H 4.856158 4.598397 3.423512 2.198803 2.722938 15 O 4.699189 4.056943 2.840589 2.370083 3.390672 16 S 4.710709 3.737345 2.729338 3.092806 4.251395 17 O 6.010281 4.890658 3.898740 4.383099 5.634346 18 H 4.905521 4.197353 2.821543 2.195754 3.366810 19 H 4.082588 2.704189 2.177563 3.425226 4.602756 6 7 8 9 10 6 C 0.000000 7 H 4.895136 0.000000 8 H 2.160385 5.478447 0.000000 9 H 3.413211 3.603928 2.481629 0.000000 10 C 4.269511 1.101724 4.667852 2.771163 0.000000 11 C 3.804217 2.710387 5.354012 4.615477 2.726701 12 H 2.158629 4.926793 4.307976 4.983765 4.621853 13 H 1.088336 5.974132 2.485132 4.308141 5.353491 14 H 4.093385 3.784396 5.923180 5.543997 3.825586 15 O 4.431792 2.918551 5.712802 4.760238 2.661283 16 S 4.927526 2.500582 5.588947 4.081200 1.927166 17 O 6.330945 2.887098 6.843563 5.017918 2.676994 18 H 4.578496 2.253763 5.985173 4.932178 2.715816 19 H 4.860894 1.752957 4.777820 2.490129 1.097718 11 12 13 14 15 11 C 0.000000 12 H 2.794205 0.000000 13 H 4.688830 2.487921 0.000000 14 H 1.106047 2.514803 4.791774 0.000000 15 O 1.452562 3.713680 5.318048 2.005393 0.000000 16 S 2.743266 4.886950 5.908738 3.589143 1.667058 17 O 3.812681 6.244621 7.335818 4.629227 2.753472 18 H 1.103456 3.626241 5.504483 1.803402 2.096202 19 H 3.823222 5.550520 5.928425 4.919629 3.632919 16 17 18 19 16 S 0.000000 17 O 1.453369 0.000000 18 H 3.062558 3.790843 0.000000 19 H 2.505793 2.897129 3.765016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809941 0.7263722 0.6064525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6580027194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662661968377E-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=5.37D-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=1.36D-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 0.000667227 0.000302542 0.002707572 2 6 -0.000943409 -0.000577650 0.000367080 3 6 -0.003413580 -0.000963590 -0.007649488 4 6 -0.003405614 -0.000783365 -0.006156464 5 6 -0.001449374 0.000017114 0.001123271 6 6 0.000018926 -0.000093242 0.002885382 7 1 0.000112330 -0.000597809 -0.000285653 8 1 0.000140284 0.000021114 0.000405124 9 1 0.000086055 -0.000055249 0.000210565 10 6 -0.005368856 0.000184109 -0.009293512 11 6 -0.002209470 0.001303798 -0.003294529 12 1 -0.000036390 0.000003224 0.000314781 13 1 0.000051991 0.000068996 0.000389483 14 1 0.000059181 0.000117609 -0.000192520 15 8 -0.003379245 0.006716667 0.003579261 16 16 0.016473215 -0.013367909 0.011784624 17 8 0.002637230 0.007573954 0.004032127 18 1 0.000328442 0.000251201 -0.000039891 19 1 -0.000368944 -0.000121511 -0.000887212 ------------------------------------------------------------------- Cartesian Forces: Max 0.016473215 RMS 0.004221454 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465895 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 = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30411 # 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 2.784536 -1.115872 -0.415600 2 6 0 1.591783 -1.544807 0.169941 3 6 0 0.630262 -0.603398 0.572016 4 6 0 0.914967 0.772912 0.445221 5 6 0 2.136844 1.196618 -0.092974 6 6 0 3.059536 0.251582 -0.548086 7 1 0 -1.110461 -0.576884 1.869485 8 1 0 3.502322 -1.849755 -0.780728 9 1 0 1.389098 -2.608563 0.276107 10 6 0 -0.764884 -0.976258 0.900931 11 6 0 -0.256745 1.693476 0.635070 12 1 0 2.347779 2.259890 -0.197966 13 1 0 3.986829 0.576635 -1.016169 14 1 0 -0.047008 2.749038 0.377715 15 8 0 -1.245200 1.320310 -0.353555 16 16 0 -1.833721 -0.243397 -0.488602 17 8 0 -3.194632 -0.598001 -0.116961 18 1 0 -0.703603 1.645967 1.643284 19 1 0 -0.943840 -2.059789 0.953067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424647 1.404435 0.000000 4 C 2.793529 2.430161 1.411157 0.000000 5 C 2.423056 2.807423 2.439685 1.400773 0.000000 6 C 1.401109 2.428348 2.808379 2.420252 1.396990 7 H 4.547871 3.335784 2.171231 2.820078 4.188263 8 H 1.089550 2.155672 3.410580 3.882749 3.408507 9 H 2.157274 1.088085 2.164273 3.418739 3.895477 10 C 3.788289 2.532090 1.481095 2.467624 3.758891 11 C 4.271502 3.757643 2.463004 1.502128 2.550723 12 H 3.410849 3.896486 3.426538 2.162809 1.089066 13 H 2.161197 3.412275 3.896326 3.407422 2.158498 14 H 4.856389 4.600643 3.425679 2.198869 2.720435 15 O 4.709310 4.065885 2.841601 2.367279 3.394323 16 S 4.700515 3.723094 2.706607 3.075743 4.242117 17 O 6.008979 4.887589 3.886455 4.368553 5.625466 18 H 4.902435 4.197687 2.826032 2.194846 3.359263 19 H 4.082281 2.703309 2.178089 3.425970 4.603151 6 7 8 9 10 6 C 0.000000 7 H 4.890796 0.000000 8 H 2.160045 5.470064 0.000000 9 H 3.413222 3.593657 2.481614 0.000000 10 C 4.270063 1.103186 4.669050 2.773890 0.000000 11 C 3.804818 2.721607 5.356263 4.620086 2.730635 12 H 2.159279 4.927582 4.308336 4.984541 4.622651 13 H 1.088409 5.969923 2.485467 4.308558 5.354020 14 H 4.092067 3.797114 5.923566 5.547667 3.829743 15 O 4.439682 2.925647 5.724575 4.772006 2.660576 16 S 4.918588 2.488954 5.580241 4.070056 1.900079 17 O 6.326317 2.879268 6.845194 5.020702 2.661364 18 H 4.572486 2.271072 5.982116 4.934531 2.725969 19 H 4.860341 1.751169 4.776873 2.490387 1.099447 11 12 13 14 15 11 C 0.000000 12 H 2.792547 0.000000 13 H 4.688480 2.487828 0.000000 14 H 1.106541 2.511111 4.788955 0.000000 15 O 1.446954 3.717058 5.325997 2.002919 0.000000 16 S 2.738790 4.882199 5.901660 3.591312 1.676239 17 O 3.801000 6.236379 7.332239 4.621138 2.745210 18 H 1.103827 3.616356 5.496937 1.802650 2.094456 19 H 3.828867 5.551510 5.927910 4.925460 3.636365 16 17 18 19 16 S 0.000000 17 O 1.454627 0.000000 18 H 3.064605 3.786698 0.000000 19 H 2.483863 2.889265 3.777135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871967 0.7290418 0.6071045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8351882346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679954592405E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=5.53D-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=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703119 0.000108761 0.002694743 2 6 -0.000791401 -0.000597968 -0.000239425 3 6 -0.002642255 -0.000760310 -0.006459287 4 6 -0.002950811 -0.000534558 -0.005236657 5 6 -0.001158737 -0.000015974 0.000602699 6 6 0.000193524 -0.000044911 0.002799640 7 1 0.000123582 -0.000548947 -0.000181225 8 1 0.000181322 0.000023285 0.000454234 9 1 0.000052050 -0.000047907 0.000147758 10 6 -0.002655101 -0.001481810 -0.005700752 11 6 -0.001186233 0.001512284 -0.002296050 12 1 -0.000018224 -0.000002535 0.000259566 13 1 0.000099089 0.000036942 0.000429371 14 1 0.000058132 0.000108782 -0.000178094 15 8 -0.004897984 0.004984879 0.002730686 16 16 0.012345418 -0.010203544 0.006828814 17 8 0.002424971 0.007467591 0.003981365 18 1 0.000258351 0.000214341 -0.000038436 19 1 -0.000138812 -0.000218403 -0.000598951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012345418 RMS 0.003226027 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003491868 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57232 # 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 2.786433 -1.115745 -0.409498 2 6 0 1.590244 -1.546205 0.168823 3 6 0 0.625116 -0.604994 0.558615 4 6 0 0.908632 0.771830 0.433985 5 6 0 2.134390 1.196568 -0.092093 6 6 0 3.060268 0.251445 -0.541652 7 1 0 -1.107025 -0.590909 1.866695 8 1 0 3.507960 -1.849234 -0.768040 9 1 0 1.390176 -2.610014 0.278986 10 6 0 -0.768809 -0.980910 0.890649 11 6 0 -0.259187 1.696666 0.630128 12 1 0 2.347373 2.259931 -0.191970 13 1 0 3.990225 0.577449 -1.003932 14 1 0 -0.045962 2.751740 0.372379 15 8 0 -1.254290 1.327787 -0.349016 16 16 0 -1.824473 -0.251065 -0.484319 17 8 0 -3.190822 -0.585172 -0.110108 18 1 0 -0.697315 1.651477 1.642587 19 1 0 -0.945157 -2.066310 0.939607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422685 1.403314 0.000000 4 C 2.792944 2.430678 1.411226 0.000000 5 C 2.423365 2.808377 2.438638 1.399872 0.000000 6 C 1.400592 2.428434 2.806072 2.419133 1.397359 7 H 4.540431 3.327254 2.170618 2.823578 4.187922 8 H 1.089569 2.155730 3.408656 3.882183 3.408887 9 H 2.157865 1.088049 2.164166 3.419471 3.896360 10 C 3.787916 2.530954 1.481414 2.468694 3.759755 11 C 4.273906 3.761571 2.466727 1.502529 2.549688 12 H 3.411052 3.897446 3.425980 2.162461 1.089071 13 H 2.160873 3.412502 3.894058 3.406113 2.158445 14 H 4.857081 4.603362 3.428220 2.198884 2.718129 15 O 4.722494 4.076686 2.844574 2.366519 3.400938 16 S 4.691878 3.710024 2.685789 3.059323 4.233447 17 O 6.008221 4.884669 3.874141 4.352358 5.615408 18 H 4.899497 4.198819 2.831162 2.193984 3.351807 19 H 4.080248 2.700533 2.178614 3.427424 4.603737 6 7 8 9 10 6 C 0.000000 7 H 4.886310 0.000000 8 H 2.159753 5.461070 0.000000 9 H 3.413298 3.582404 2.481946 0.000000 10 C 4.269897 1.104153 4.668618 2.772964 0.000000 11 C 3.805327 2.735129 5.359074 4.625061 2.738065 12 H 2.159748 4.929326 4.308602 4.985417 4.624468 13 H 1.088486 5.965527 2.485360 4.308834 5.354095 14 H 4.090916 3.812104 5.924515 5.551543 3.837159 15 O 4.450959 2.934699 5.740041 4.784754 2.665060 16 S 4.910855 2.481429 5.574001 4.059710 1.880861 17 O 6.321573 2.872281 6.848680 5.023637 2.650334 18 H 4.566226 2.290499 5.979167 4.937341 2.738610 19 H 4.858966 1.750000 4.774247 2.487131 1.100723 11 12 13 14 15 11 C 0.000000 12 H 2.790567 0.000000 13 H 4.688316 2.487768 0.000000 14 H 1.106834 2.507672 4.786709 0.000000 15 O 1.443962 3.723645 5.338246 2.002027 0.000000 16 S 2.736013 4.877998 5.896368 3.593587 1.684099 17 O 3.788037 6.226791 7.329260 4.610632 2.732517 18 H 1.104116 3.606375 5.489138 1.802295 2.093198 19 H 3.837490 5.553160 5.926619 4.933955 3.643626 16 17 18 19 16 S 0.000000 17 O 1.455532 0.000000 18 H 3.068204 3.780492 0.000000 19 H 2.468983 2.887678 3.791774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918481 0.7313883 0.6075517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9605800030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693609750598E-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-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 0.000897566 -0.000013299 0.002518860 2 6 -0.000513642 -0.000561768 -0.000663181 3 6 -0.001754715 -0.000649306 -0.005057663 4 6 -0.002455298 -0.000382784 -0.004414768 5 6 -0.000964106 -0.000049791 0.000186493 6 6 0.000417909 -0.000038977 0.002699010 7 1 0.000140303 -0.000481634 -0.000098532 8 1 0.000204087 0.000025172 0.000454817 9 1 0.000027066 -0.000042141 0.000060519 10 6 -0.000875205 -0.002326850 -0.003246062 11 6 -0.000967814 0.001191500 -0.001982653 12 1 -0.000021615 -0.000007939 0.000174516 13 1 0.000128906 0.000022942 0.000448964 14 1 0.000017920 0.000075008 -0.000199370 15 8 -0.005300383 0.003591899 0.002500288 16 16 0.008756773 -0.007418001 0.003298232 17 8 0.002036849 0.007138553 0.003758571 18 1 0.000212238 0.000177610 -0.000048237 19 1 0.000013161 -0.000250194 -0.000389805 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756773 RMS 0.002493926 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272472 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84057 # 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 2.789409 -1.115822 -0.402646 2 6 0 1.589258 -1.547780 0.166577 3 6 0 0.621164 -0.606759 0.546056 4 6 0 0.902261 0.770769 0.422418 5 6 0 2.131860 1.196410 -0.092059 6 6 0 3.061828 0.251325 -0.534075 7 1 0 -1.102482 -0.605702 1.864977 8 1 0 3.515541 -1.848622 -0.753256 9 1 0 1.390951 -2.611598 0.279601 10 6 0 -0.769827 -0.987872 0.883332 11 6 0 -0.261858 1.699414 0.624679 12 1 0 2.346495 2.259838 -0.187673 13 1 0 3.995308 0.578279 -0.988712 14 1 0 -0.046036 2.753791 0.365154 15 8 0 -1.265655 1.334248 -0.343846 16 16 0 -1.816556 -0.257835 -0.481972 17 8 0 -3.187133 -0.570364 -0.102329 18 1 0 -0.690946 1.656920 1.641430 19 1 0 -0.943204 -2.074712 0.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420840 1.402402 0.000000 4 C 2.793078 2.431685 1.411342 0.000000 5 C 2.423892 2.809250 2.437378 1.399203 0.000000 6 C 1.400205 2.428199 2.803539 2.418352 1.397643 7 H 4.533117 3.319268 2.170371 2.827480 4.187907 8 H 1.089583 2.155728 3.407030 3.882351 3.409395 9 H 2.158354 1.088029 2.164012 3.420471 3.897178 10 C 3.786591 2.528343 1.481168 2.470049 3.760620 11 C 4.276819 3.765734 2.470697 1.502819 2.548845 12 H 3.411372 3.898314 3.425274 2.162255 1.089077 13 H 2.160473 3.412315 3.891616 3.405184 2.158359 14 H 4.858309 4.606206 3.430915 2.198845 2.716193 15 O 4.738126 4.088661 2.849477 2.367389 3.409618 16 S 4.685867 3.699209 2.668533 3.044326 4.225737 17 O 6.008891 4.882783 3.863269 4.335567 5.604755 18 H 4.896857 4.200550 2.836498 2.193071 3.344441 19 H 4.077277 2.696620 2.179106 3.429106 4.604137 6 7 8 9 10 6 C 0.000000 7 H 4.881743 0.000000 8 H 2.159554 5.452167 0.000000 9 H 3.413242 3.571308 2.482500 0.000000 10 C 4.269219 1.104690 4.667300 2.769465 0.000000 11 C 3.806121 2.749282 5.362463 4.629868 2.747079 12 H 2.160051 4.931545 4.308827 4.986210 4.626677 13 H 1.088568 5.960941 2.485048 4.308898 5.353867 14 H 4.090203 3.827759 5.926034 5.555146 3.846092 15 O 4.464976 2.944305 5.758308 4.797493 2.672836 16 S 4.905159 2.477718 5.570948 4.050715 1.868864 17 O 6.317522 2.866586 6.854451 5.027063 2.643711 18 H 4.559806 2.310583 5.976443 4.940558 2.752428 19 H 4.856980 1.749312 4.770774 2.481486 1.101514 11 12 13 14 15 11 C 0.000000 12 H 2.788816 0.000000 13 H 4.688650 2.487546 0.000000 14 H 1.107088 2.504758 4.785213 0.000000 15 O 1.441872 3.732122 5.353977 2.001313 0.000000 16 S 2.733604 4.874042 5.893525 3.594754 1.690355 17 O 3.773283 6.215977 7.327518 4.597286 2.716239 18 H 1.104403 3.596551 5.481066 1.802198 2.091825 19 H 3.847162 5.554871 5.924820 4.943366 3.652972 16 17 18 19 16 S 0.000000 17 O 1.456119 0.000000 18 H 3.072804 3.772591 0.000000 19 H 2.460408 2.891570 3.807465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958782 0.7332108 0.6077282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0417967924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704727998245E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-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 0.001134067 -0.000058165 0.002267797 2 6 -0.000161267 -0.000501501 -0.000869182 3 6 -0.001017069 -0.000612928 -0.003788448 4 6 -0.001970254 -0.000342735 -0.003684349 5 6 -0.000810484 -0.000091445 -0.000132554 6 6 0.000646631 -0.000007899 0.002575099 7 1 0.000137684 -0.000400267 -0.000059441 8 1 0.000211145 0.000029469 0.000418585 9 1 0.000020360 -0.000040032 -0.000018267 10 6 0.000023595 -0.002432746 -0.001973633 11 6 -0.000907825 0.000748996 -0.001822766 12 1 -0.000037329 -0.000009660 0.000084359 13 1 0.000142530 0.000023374 0.000448038 14 1 -0.000017982 0.000036840 -0.000212497 15 8 -0.005156171 0.002451466 0.002323402 16 16 0.005948370 -0.005310716 0.001364169 17 8 0.001554516 0.006613495 0.003407825 18 1 0.000178211 0.000137777 -0.000059092 19 1 0.000081272 -0.000233321 -0.000269044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613495 RMS 0.001987398 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177705 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 = 0.26855 NET REACTION COORDINATE UP TO THIS POINT = 5.10913 # 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 2.793721 -1.115947 -0.395298 2 6 0 1.589250 -1.549442 0.163527 3 6 0 0.618573 -0.608829 0.534789 4 6 0 0.896219 0.769514 0.410891 5 6 0 2.129323 1.196103 -0.092924 6 6 0 3.064426 0.251347 -0.525487 7 1 0 -1.097366 -0.620240 1.863501 8 1 0 3.524858 -1.847781 -0.737427 9 1 0 1.391936 -2.613320 0.277704 10 6 0 -0.769008 -0.995807 0.877540 11 6 0 -0.264794 1.701262 0.618687 12 1 0 2.344719 2.259627 -0.185890 13 1 0 4.001959 0.579499 -0.971024 14 1 0 -0.047201 2.754832 0.356317 15 8 0 -1.278443 1.339412 -0.338199 16 16 0 -1.810242 -0.263656 -0.480883 17 8 0 -3.184024 -0.554177 -0.093977 18 1 0 -0.684537 1.661834 1.639782 19 1 0 -0.939401 -2.083726 0.919046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419401 1.401714 0.000000 4 C 2.793818 2.432907 1.411476 0.000000 5 C 2.424547 2.809886 2.436014 1.398697 0.000000 6 C 1.399900 2.427700 2.801122 2.417938 1.397889 7 H 4.526418 3.312285 2.170266 2.831232 4.187866 8 H 1.089585 2.155761 3.405882 3.883119 3.410005 9 H 2.158718 1.088029 2.163832 3.421555 3.897795 10 C 3.785180 2.525412 1.480747 2.471254 3.761195 11 C 4.280110 3.769843 2.474650 1.503091 2.548209 12 H 3.411737 3.898952 3.424470 2.162114 1.089092 13 H 2.160054 3.411856 3.889331 3.404617 2.158246 14 H 4.859907 4.608895 3.433558 2.198752 2.714537 15 O 4.755478 4.101325 2.855945 2.369615 3.419586 16 S 4.682969 3.691213 2.655160 3.031110 4.219191 17 O 6.011640 4.882725 3.854618 4.319193 5.594206 18 H 4.894476 4.202586 2.841657 2.192076 3.337212 19 H 4.074347 2.692646 2.179509 3.430554 4.604175 6 7 8 9 10 6 C 0.000000 7 H 4.877237 0.000000 8 H 2.159457 5.443955 0.000000 9 H 3.413013 3.561425 2.483123 0.000000 10 C 4.268383 1.104983 4.665969 2.765109 0.000000 11 C 3.807242 2.762627 5.366210 4.634289 2.755978 12 H 2.160207 4.933720 4.309028 4.986815 4.628610 13 H 1.088648 5.956259 2.484730 4.308786 5.353588 14 H 4.089895 3.842599 5.927894 5.558269 3.854863 15 O 4.481014 2.953051 5.778347 4.809818 2.681565 16 S 4.902000 2.476183 5.571226 4.043553 1.861593 17 O 6.314919 2.861857 6.862692 5.031663 2.640301 18 H 4.553306 2.329880 5.973904 4.944081 2.766080 19 H 4.854882 1.748925 4.767514 2.475262 1.101964 11 12 13 14 15 11 C 0.000000 12 H 2.787234 0.000000 13 H 4.689425 2.487108 0.000000 14 H 1.107337 2.502099 4.784308 0.000000 15 O 1.440157 3.741297 5.372205 2.000431 0.000000 16 S 2.731001 4.870080 5.893456 3.594508 1.694991 17 O 3.757233 6.204268 7.327536 4.581699 2.697510 18 H 1.104706 3.587037 5.472751 1.802256 2.090237 19 H 3.856351 5.556172 5.923021 4.952205 3.662443 16 17 18 19 16 S 0.000000 17 O 1.456495 0.000000 18 H 3.077652 3.763517 0.000000 19 H 2.455773 2.898978 3.822778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003258 0.7344026 0.6075920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0902820553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714004644540E-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 0.001321782 -0.000036127 0.002023011 2 6 0.000173774 -0.000431487 -0.000895700 3 6 -0.000507833 -0.000609879 -0.002849221 4 6 -0.001527001 -0.000365575 -0.003054495 5 6 -0.000661789 -0.000127297 -0.000347815 6 6 0.000833806 0.000055824 0.002409929 7 1 0.000123044 -0.000321536 -0.000050036 8 1 0.000208549 0.000034965 0.000370073 9 1 0.000029438 -0.000037974 -0.000067518 10 6 0.000368180 -0.002160234 -0.001442662 11 6 -0.000814349 0.000365107 -0.001664093 12 1 -0.000052573 -0.000008869 0.000011213 13 1 0.000143695 0.000030338 0.000429180 14 1 -0.000036156 0.000005321 -0.000207375 15 8 -0.004678516 0.001584264 0.002083184 16 16 0.003778810 -0.003818478 0.000513382 17 8 0.001049231 0.005938700 0.003013744 18 1 0.000152181 0.000099894 -0.000066681 19 1 0.000095729 -0.000196956 -0.000208120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938700 RMS 0.001616463 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 = 0.003645443 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.37794 # 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 2.799450 -1.115926 -0.387483 2 6 0 1.590450 -1.551123 0.160058 3 6 0 0.617156 -0.611285 0.524529 4 6 0 0.890731 0.767901 0.399537 5 6 0 2.126905 1.195657 -0.094601 6 6 0 3.068151 0.251660 -0.516056 7 1 0 -1.091986 -0.634093 1.861615 8 1 0 3.535773 -1.846554 -0.720940 9 1 0 1.393733 -2.615166 0.273856 10 6 0 -0.767249 -1.003869 0.872050 11 6 0 -0.267764 1.702106 0.612270 12 1 0 2.341983 2.259357 -0.186640 13 1 0 4.009991 0.581361 -0.951427 14 1 0 -0.049034 2.754821 0.346411 15 8 0 -1.291834 1.343285 -0.332328 16 16 0 -1.805695 -0.268629 -0.480414 17 8 0 -3.181865 -0.537182 -0.085236 18 1 0 -0.678019 1.665958 1.637674 19 1 0 -0.934885 -2.092616 0.909745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.418436 1.401226 0.000000 4 C 2.794890 2.434097 1.411602 0.000000 5 C 2.425183 2.810237 2.434687 1.398310 0.000000 6 C 1.399651 2.427088 2.799084 2.417845 1.398106 7 H 4.520384 3.306312 2.170135 2.834506 4.187603 8 H 1.089579 2.155856 3.405202 3.884210 3.410609 9 H 2.158965 1.088042 2.163665 3.422564 3.898162 10 C 3.784220 2.522928 1.480361 2.472111 3.761443 11 C 4.283528 3.773719 2.478419 1.503365 2.547664 12 H 3.412059 3.899328 3.423649 2.161984 1.089122 13 H 2.159682 3.411314 3.887438 3.404362 2.158129 14 H 4.861599 4.611268 3.436016 2.198598 2.712968 15 O 4.773821 4.114317 2.863354 2.372822 3.430173 16 S 4.683365 3.686299 2.645285 3.019838 4.214063 17 O 6.016846 4.885001 3.848359 4.303985 5.584430 18 H 4.892130 4.204630 2.846473 2.190997 3.330099 19 H 4.072098 2.689342 2.179808 3.431580 4.603912 6 7 8 9 10 6 C 0.000000 7 H 4.872845 0.000000 8 H 2.159432 5.436524 0.000000 9 H 3.412671 3.553086 2.483690 0.000000 10 C 4.267726 1.105181 4.665161 2.761151 0.000000 11 C 3.808575 2.774533 5.370040 4.638311 2.763924 12 H 2.160251 4.935539 4.309189 4.987204 4.629988 13 H 1.088720 5.951529 2.484508 4.308585 5.353507 14 H 4.089806 3.855948 5.929817 5.560899 3.862626 15 O 4.498320 2.960296 5.799300 4.821728 2.689767 16 S 4.901668 2.475488 5.574852 4.038749 1.856908 17 O 6.314316 2.857834 6.873517 5.038160 2.639047 18 H 4.546712 2.347713 5.971335 4.947745 2.778870 19 H 4.853126 1.748721 4.765129 2.469792 1.102222 11 12 13 14 15 11 C 0.000000 12 H 2.785599 0.000000 13 H 4.690458 2.486528 0.000000 14 H 1.107579 2.499318 4.783722 0.000000 15 O 1.438659 3.750339 5.391953 1.999419 0.000000 16 S 2.728184 4.866235 5.896316 3.593153 1.698307 17 O 3.740710 6.192238 7.329680 4.564891 2.677578 18 H 1.105020 3.577800 5.464177 1.802388 2.088491 19 H 3.864384 5.556941 5.921647 4.959811 3.670909 16 17 18 19 16 S 0.000000 17 O 1.456753 0.000000 18 H 3.082300 3.753864 0.000000 19 H 2.453117 2.908313 3.837023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058337 0.7349270 0.6071115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1136826767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721816797121E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=8.53D-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 0.001429138 0.000022763 0.001821567 2 6 0.000438430 -0.000357296 -0.000812848 3 6 -0.000194243 -0.000606909 -0.002234983 4 6 -0.001141530 -0.000399513 -0.002536695 5 6 -0.000504492 -0.000143636 -0.000461008 6 6 0.000951652 0.000133181 0.002201622 7 1 0.000107720 -0.000257106 -0.000052539 8 1 0.000200560 0.000040640 0.000326711 9 1 0.000045980 -0.000033758 -0.000086142 10 6 0.000447231 -0.001798474 -0.001250476 11 6 -0.000667951 0.000087842 -0.001484212 12 1 -0.000059576 -0.000007879 -0.000034986 13 1 0.000135691 0.000037830 0.000396623 14 1 -0.000039301 -0.000016276 -0.000188947 15 8 -0.003997316 0.000965523 0.001790323 16 16 0.002054780 -0.002741191 0.000213067 17 8 0.000573444 0.005166341 0.002641247 18 1 0.000132482 0.000067639 -0.000069960 19 1 0.000087301 -0.000159722 -0.000178365 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166341 RMS 0.001324523 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 = 0.004423515 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64685 # 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 2.806575 -1.115600 -0.379080 2 6 0 1.592935 -1.552763 0.156493 3 6 0 0.616629 -0.614140 0.514723 4 6 0 0.885938 0.765867 0.388323 5 6 0 2.124780 1.195132 -0.096900 6 6 0 3.072981 0.252377 -0.505971 7 1 0 -1.086365 -0.647353 1.858989 8 1 0 3.548244 -1.844823 -0.703624 9 1 0 1.396803 -2.617078 0.268915 10 6 0 -0.765080 -1.011748 0.866110 11 6 0 -0.270477 1.702020 0.605572 12 1 0 2.338549 2.259100 -0.189389 13 1 0 4.019173 0.583968 -0.930480 14 1 0 -0.051065 2.753877 0.335956 15 8 0 -1.305055 1.345992 -0.326509 16 16 0 -1.803111 -0.272816 -0.480153 17 8 0 -3.180933 -0.519941 -0.076122 18 1 0 -0.671265 1.669173 1.635162 19 1 0 -0.930249 -2.101158 0.899913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796011 2.435084 1.411709 0.000000 5 C 2.425686 2.810336 2.433529 1.398013 0.000000 6 C 1.399441 2.426505 2.797559 2.417973 1.398289 7 H 4.514775 3.301046 2.169871 2.837257 4.187087 8 H 1.089572 2.156000 3.404896 3.885348 3.411112 9 H 2.159118 1.088060 2.163529 3.423385 3.898296 10 C 3.783914 2.521208 1.480097 2.472662 3.761516 11 C 4.286814 3.777246 2.481896 1.503620 2.547088 12 H 3.412277 3.899470 3.422906 2.161845 1.089165 13 H 2.159390 3.410830 3.886049 3.404334 2.158032 14 H 4.863151 4.613251 3.438213 2.198385 2.711338 15 O 4.792463 4.127277 2.871003 2.376548 3.440821 16 S 4.687186 3.684659 2.638451 3.010664 4.210711 17 O 6.024687 4.889851 3.844405 4.290507 5.576064 18 H 4.889531 4.206416 2.850890 2.189851 3.323044 19 H 4.070750 2.686982 2.180007 3.432214 4.603517 6 7 8 9 10 6 C 0.000000 7 H 4.868543 0.000000 8 H 2.159441 5.429596 0.000000 9 H 3.412300 3.546023 2.484131 0.000000 10 C 4.267474 1.105358 4.665066 2.758164 0.000000 11 C 3.809948 2.785010 5.373706 4.641958 2.770749 12 H 2.160220 4.936938 4.309290 4.987388 4.630879 13 H 1.088778 5.946747 2.484403 4.308371 5.353795 14 H 4.089744 3.867795 5.931592 5.563090 3.869213 15 O 4.516127 2.966083 5.820484 4.833270 2.696823 16 S 4.904363 2.474993 5.581948 4.036845 1.853633 17 O 6.316066 2.854489 6.887009 5.047049 2.639322 18 H 4.539950 2.364044 5.968446 4.951312 2.790624 19 H 4.851958 1.748642 4.763816 2.465666 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.783759 0.000000 13 H 4.691544 2.485916 0.000000 14 H 1.107807 2.496207 4.783221 0.000000 15 O 1.437318 3.758779 5.412288 1.998372 0.000000 16 S 2.725389 4.862972 5.902192 3.591180 1.700649 17 O 3.724590 6.180662 7.334171 4.547940 2.657690 18 H 1.105336 3.568751 5.455309 1.802544 2.086693 19 H 3.871189 5.557290 5.920897 4.966123 3.677966 16 17 18 19 16 S 0.000000 17 O 1.456950 0.000000 18 H 3.086577 3.744215 0.000000 19 H 2.451389 2.918642 3.850074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126329 0.7347752 0.6062584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145624164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728407233573E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459384 0.000088286 0.001664649 2 6 0.000619243 -0.000282645 -0.000681024 3 6 -0.000017109 -0.000587597 -0.001852398 4 6 -0.000817945 -0.000416561 -0.002121340 5 6 -0.000342460 -0.000139932 -0.000488394 6 6 0.000998799 0.000203375 0.001965694 7 1 0.000095475 -0.000210246 -0.000058112 8 1 0.000188597 0.000045853 0.000293698 9 1 0.000062353 -0.000027961 -0.000083728 10 6 0.000420671 -0.001473268 -0.001191438 11 6 -0.000494393 -0.000089882 -0.001293972 12 1 -0.000057197 -0.000007438 -0.000055820 13 1 0.000121895 0.000042998 0.000355407 14 1 -0.000033936 -0.000028592 -0.000164028 15 8 -0.003232209 0.000541399 0.001466558 16 16 0.000675479 -0.001919713 0.000150301 17 8 0.000163427 0.004348607 0.002328403 18 1 0.000116977 0.000041738 -0.000069578 19 1 0.000072950 -0.000128422 -0.000164879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348607 RMS 0.001090479 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 = 0.005364057 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91576 # 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 2.814993 -1.114878 -0.369956 2 6 0 1.596664 -1.554298 0.153078 3 6 0 0.616738 -0.617328 0.504887 4 6 0 0.881938 0.763442 0.377210 5 6 0 2.123145 1.194603 -0.099566 6 6 0 3.078818 0.253549 -0.495434 7 1 0 -1.080456 -0.660392 1.855462 8 1 0 3.562201 -1.842540 -0.685148 9 1 0 1.401369 -2.618977 0.263667 10 6 0 -0.762786 -1.019398 0.859260 11 6 0 -0.272679 1.701142 0.598733 12 1 0 2.334852 2.258917 -0.193361 13 1 0 4.029240 0.587297 -0.908758 14 1 0 -0.052922 2.752187 0.325404 15 8 0 -1.317414 1.347686 -0.321059 16 16 0 -1.802684 -0.276190 -0.479872 17 8 0 -3.181396 -0.503072 -0.066522 18 1 0 -0.664217 1.671412 1.632293 19 1 0 -0.925735 -2.109370 0.888859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796971 2.435773 1.411792 0.000000 5 C 2.425998 2.810243 2.432636 1.397787 0.000000 6 C 1.399264 2.426038 2.796588 2.418219 1.398429 7 H 4.509276 3.296080 2.169418 2.839634 4.186430 8 H 1.089568 2.156164 3.404861 3.886330 3.411455 9 H 2.159196 1.088077 2.163431 3.423954 3.898242 10 C 3.784256 2.520281 1.479976 2.473057 3.761615 11 C 4.289760 3.780336 2.484989 1.503826 2.546404 12 H 3.412361 3.899430 3.422316 2.161702 1.089212 13 H 2.159190 3.410477 3.885187 3.404446 2.157965 14 H 4.864427 4.614828 3.440100 2.198124 2.709600 15 O 4.810759 4.139827 2.878265 2.380350 3.451078 16 S 4.694510 3.686428 2.634337 3.003767 4.209513 17 O 6.035153 4.897260 3.842576 4.279210 5.569681 18 H 4.886442 4.207715 2.854859 2.188661 3.316032 19 H 4.070218 2.685511 2.180103 3.432567 4.603139 6 7 8 9 10 6 C 0.000000 7 H 4.864315 0.000000 8 H 2.159454 5.422770 0.000000 9 H 3.411961 3.539678 2.484412 0.000000 10 C 4.267730 1.105540 4.665649 2.756257 0.000000 11 C 3.811201 2.794407 5.377019 4.645227 2.776584 12 H 2.160146 4.938053 4.309314 4.987396 4.631493 13 H 1.088819 5.941938 2.484398 4.308188 5.354519 14 H 4.089591 3.878478 5.933114 5.564906 3.874760 15 O 4.533696 2.970819 5.841297 4.844389 2.702564 16 S 4.910186 2.474471 5.592636 4.038249 1.851221 17 O 6.320342 2.851793 6.903114 5.058440 2.640708 18 H 4.532975 2.379153 5.964981 4.954516 2.801385 19 H 4.851402 1.748657 4.763430 2.462920 1.102482 11 12 13 14 15 11 C 0.000000 12 H 2.781680 0.000000 13 H 4.692514 2.485368 0.000000 14 H 1.108015 2.492769 4.782672 0.000000 15 O 1.436112 3.766390 5.432337 1.997367 0.000000 16 S 2.722893 4.860871 5.911082 3.589040 1.702259 17 O 3.709685 6.170386 7.341086 4.531851 2.639039 18 H 1.105637 3.559858 5.446171 1.802696 2.084958 19 H 3.876939 5.557388 5.920745 4.971320 3.683551 16 17 18 19 16 S 0.000000 17 O 1.457114 0.000000 18 H 3.090389 3.735044 0.000000 19 H 2.450104 2.929326 3.862047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206942 0.7339604 0.6050178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931069853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733980943810E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426574 0.000140447 0.001537118 2 6 0.000722123 -0.000211759 -0.000540535 3 6 0.000076377 -0.000548710 -0.001606563 4 6 -0.000554937 -0.000408851 -0.001784386 5 6 -0.000188246 -0.000124187 -0.000454270 6 6 0.000990752 0.000252638 0.001726511 7 1 0.000085617 -0.000179120 -0.000064351 8 1 0.000172892 0.000049921 0.000268732 9 1 0.000073953 -0.000021766 -0.000071103 10 6 0.000360381 -0.001212971 -0.001183800 11 6 -0.000325561 -0.000191599 -0.001110517 12 1 -0.000048177 -0.000007201 -0.000058719 13 1 0.000105962 0.000045083 0.000310972 14 1 -0.000025438 -0.000033719 -0.000137834 15 8 -0.002486301 0.000263301 0.001130685 16 16 -0.000391193 -0.001268827 0.000170246 17 8 -0.000157219 0.003539148 0.002095551 18 1 0.000103148 0.000021713 -0.000066592 19 1 0.000059294 -0.000103541 -0.000161147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539148 RMS 0.000909016 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 = 0.006375198 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.18461 # 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 2.824484 -1.113751 -0.360078 2 6 0 1.601482 -1.555671 0.149981 3 6 0 0.617292 -0.620722 0.494750 4 6 0 0.878801 0.760731 0.366254 5 6 0 2.122172 1.194132 -0.102311 6 6 0 3.085495 0.255150 -0.484650 7 1 0 -1.074299 -0.673633 1.850935 8 1 0 3.577389 -1.839753 -0.665385 9 1 0 1.407367 -2.620777 0.258674 10 6 0 -0.760522 -1.026830 0.851214 11 6 0 -0.274217 1.699636 0.591883 12 1 0 2.331352 2.258843 -0.197774 13 1 0 4.039898 0.591216 -0.886832 14 1 0 -0.054371 2.749965 0.315143 15 8 0 -1.328351 1.348539 -0.316349 16 16 0 -1.804501 -0.278675 -0.479473 17 8 0 -3.183260 -0.487243 -0.056237 18 1 0 -0.656984 1.672644 1.629088 19 1 0 -0.921424 -2.117310 0.875983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417748 1.400580 0.000000 4 C 2.797664 2.436137 1.411847 0.000000 5 C 2.426110 2.810016 2.432045 1.397627 0.000000 6 C 1.399119 2.425722 2.796141 2.418502 1.398522 7 H 4.503642 3.291054 2.168759 2.841879 4.185826 8 H 1.089567 2.156324 3.405014 3.887052 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898049 10 C 3.785109 2.520012 1.479987 2.473447 3.761889 11 C 4.292239 3.782928 2.487626 1.503961 2.545607 12 H 3.412318 3.899252 3.421913 2.161567 1.089256 13 H 2.159077 3.410276 3.884816 3.404629 2.157928 14 H 4.865391 4.616019 3.441645 2.197834 2.707808 15 O 4.828128 4.151604 2.884683 2.383901 3.460601 16 S 4.705221 3.691564 2.632715 2.999287 4.210721 17 O 6.047960 4.906915 3.842603 4.270395 5.565676 18 H 4.882766 4.208378 2.858327 2.187458 3.309143 19 H 4.070233 2.684691 2.180082 3.432747 4.602845 6 7 8 9 10 6 C 0.000000 7 H 4.860194 0.000000 8 H 2.159454 5.415709 0.000000 9 H 3.411686 3.533459 2.484527 0.000000 10 C 4.268472 1.105733 4.666732 2.755270 0.000000 11 C 3.812234 2.803167 5.379856 4.648088 2.781611 12 H 2.160050 4.939138 4.309263 4.987262 4.632031 13 H 1.088841 5.937190 2.484464 4.308051 5.355643 14 H 4.089320 3.888435 5.934360 5.566394 3.879459 15 O 4.550369 2.975036 5.861170 4.854923 2.707030 16 S 4.919050 2.473860 5.606805 4.043068 1.849420 17 O 6.327083 2.849519 6.921468 5.071981 2.642779 18 H 4.525852 2.393404 5.960826 4.957121 2.811222 19 H 4.851318 1.748744 4.763629 2.461263 1.102565 11 12 13 14 15 11 C 0.000000 12 H 2.779435 0.000000 13 H 4.693269 2.484936 0.000000 14 H 1.108200 2.489169 4.782048 0.000000 15 O 1.435044 3.773081 5.451338 1.996447 0.000000 16 S 2.720898 4.860415 5.922807 3.587064 1.703278 17 O 3.696625 6.162140 7.350304 4.517454 2.622679 18 H 1.105909 3.551227 5.436915 1.802835 2.083387 19 H 3.881838 5.557357 5.921008 4.975609 3.687730 16 17 18 19 16 S 0.000000 17 O 1.457260 0.000000 18 H 3.093617 3.726594 0.000000 19 H 2.449012 2.939737 3.873092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298097 0.7325348 0.6034054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0498110167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738736652326E-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 0.001347052 0.000170828 0.001422147 2 6 0.000760311 -0.000149242 -0.000415271 3 6 0.000123076 -0.000495030 -0.001431087 4 6 -0.000350301 -0.000380119 -0.001504271 5 6 -0.000055410 -0.000104614 -0.000382947 6 6 0.000946988 0.000276158 0.001507500 7 1 0.000076703 -0.000159659 -0.000070970 8 1 0.000154222 0.000052215 0.000247540 9 1 0.000079169 -0.000015990 -0.000056198 10 6 0.000296178 -0.001011635 -0.001193687 11 6 -0.000185349 -0.000240863 -0.000947888 12 1 -0.000036232 -0.000006747 -0.000051582 13 1 0.000090976 0.000044412 0.000268403 14 1 -0.000017067 -0.000033939 -0.000113659 15 8 -0.001833795 0.000092916 0.000801292 16 16 -0.001157752 -0.000754220 0.000197889 17 8 -0.000376127 0.002792137 0.001947550 18 1 0.000089176 0.000006890 -0.000061858 19 1 0.000048181 -0.000083498 -0.000162901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792137 RMS 0.000776689 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 = 0.007326762 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45342 # 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 2.834694 -1.112292 -0.349581 2 6 0 1.607118 -1.556843 0.147278 3 6 0 0.618152 -0.624161 0.484285 4 6 0 0.876531 0.757887 0.355621 5 6 0 2.121954 1.193753 -0.104842 6 6 0 3.092784 0.257080 -0.473794 7 1 0 -1.068063 -0.687376 1.845363 8 1 0 3.593326 -1.836593 -0.644577 9 1 0 1.414473 -2.622406 0.254215 10 6 0 -0.758375 -1.034032 0.841859 11 6 0 -0.275078 1.697680 0.585125 12 1 0 2.328423 2.258882 -0.201960 13 1 0 4.050841 0.595510 -0.865178 14 1 0 -0.055329 2.747428 0.305479 15 8 0 -1.337525 1.348748 -0.312745 16 16 0 -1.808436 -0.280223 -0.478963 17 8 0 -3.186316 -0.473030 -0.045035 18 1 0 -0.649859 1.672897 1.625548 19 1 0 -0.917344 -2.124993 0.860920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400545 0.000000 4 C 2.798086 2.436214 1.411868 0.000000 5 C 2.426055 2.809698 2.431729 1.397528 0.000000 6 C 1.399007 2.425542 2.796124 2.418784 1.398568 7 H 4.497760 3.285736 2.167913 2.844215 4.185469 8 H 1.089567 2.156459 3.405288 3.887506 3.411634 9 H 2.159176 1.088105 2.163341 3.424331 3.897759 10 C 3.786265 2.520185 1.480094 2.473927 3.762388 11 C 4.294218 3.785009 2.489774 1.504024 2.544752 12 H 3.412172 3.898976 3.421681 2.161452 1.089294 13 H 2.159037 3.410201 3.884843 3.404844 2.157918 14 H 4.866084 4.616872 3.442842 2.197533 2.706073 15 O 4.844119 4.162332 2.890034 2.387022 3.469185 16 S 4.718870 3.699723 2.633338 2.997207 4.214325 17 O 6.062506 4.918196 3.844086 4.264083 5.564124 18 H 4.878578 4.208378 2.861259 2.186280 3.302541 19 H 4.070463 2.684211 2.179931 3.432828 4.602620 6 7 8 9 10 6 C 0.000000 7 H 4.856247 0.000000 8 H 2.159439 5.408239 0.000000 9 H 3.411476 3.526908 2.484498 0.000000 10 C 4.269583 1.105937 4.668072 2.754910 0.000000 11 C 3.813022 2.811675 5.382175 4.650508 2.785989 12 H 2.159943 4.940454 4.309154 4.987021 4.632619 13 H 1.088847 5.932622 2.484574 4.307953 5.357045 14 H 4.088974 3.898044 5.935363 5.567590 3.883480 15 O 4.565666 2.979235 5.879609 4.864668 2.710381 16 S 4.930585 2.473139 5.623944 4.050989 1.848087 17 O 6.335929 2.847199 6.941347 5.086908 2.645033 18 H 4.518755 2.407093 5.956056 4.958996 2.820178 19 H 4.851480 1.748882 4.764015 2.460261 1.102647 11 12 13 14 15 11 C 0.000000 12 H 2.777170 0.000000 13 H 4.693797 2.484630 0.000000 14 H 1.108360 2.485648 4.781403 0.000000 15 O 1.434126 3.778861 5.468732 1.995628 0.000000 16 S 2.719480 4.861829 5.936934 3.585443 1.703799 17 O 3.685701 6.156324 7.361443 4.505251 2.609324 18 H 1.106144 3.543068 5.427804 1.802961 2.082051 19 H 3.886052 5.557255 5.921436 4.979164 3.690653 16 17 18 19 16 S 0.000000 17 O 1.457403 0.000000 18 H 3.096118 3.718799 0.000000 19 H 2.447960 2.949232 3.883319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396426 0.7306063 0.6014817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872547694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742862330569E-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=6.44D-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=8.90D-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 0.001237819 0.000180748 0.001309190 2 6 0.000749705 -0.000098664 -0.000317167 3 6 0.000144311 -0.000434680 -0.001289663 4 6 -0.000200516 -0.000339075 -0.001268831 5 6 0.000046926 -0.000085769 -0.000293968 6 6 0.000883735 0.000277193 0.001323431 7 1 0.000068005 -0.000147412 -0.000077604 8 1 0.000134424 0.000052344 0.000227010 9 1 0.000078590 -0.000011123 -0.000043442 10 6 0.000239228 -0.000857212 -0.001202433 11 6 -0.000084862 -0.000256575 -0.000814005 12 1 -0.000024379 -0.000005903 -0.000040119 13 1 0.000078517 0.000041800 0.000231366 14 1 -0.000010334 -0.000031309 -0.000093195 15 8 -0.001311353 -0.000003470 0.000496205 16 16 -0.001650296 -0.000363464 0.000203621 17 8 -0.000493839 0.002152754 0.001872116 18 1 0.000074585 -0.000003454 -0.000056207 19 1 0.000039733 -0.000066729 -0.000166306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152754 RMS 0.000684962 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 = 0.008104087 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72226 # 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 2.845212 -1.110613 -0.338726 2 6 0 1.613237 -1.557805 0.144945 3 6 0 0.619210 -0.627497 0.473622 4 6 0 0.875039 0.755061 0.345504 5 6 0 2.122471 1.193476 -0.106907 6 6 0 3.100420 0.259213 -0.462975 7 1 0 -1.061974 -0.701724 1.838781 8 1 0 3.609426 -1.833227 -0.623255 9 1 0 1.422212 -2.623828 0.250303 10 6 0 -0.756388 -1.040976 0.831264 11 6 0 -0.275386 1.695447 0.578515 12 1 0 2.326274 2.259021 -0.205421 13 1 0 4.061793 0.599958 -0.844067 14 1 0 -0.055841 2.744766 0.296574 15 8 0 -1.344867 1.348505 -0.310517 16 16 0 -1.814138 -0.280878 -0.478414 17 8 0 -3.190177 -0.460731 -0.032724 18 1 0 -0.643211 1.672280 1.621661 19 1 0 -0.913503 -2.132399 0.843649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418345 1.400568 0.000000 4 C 2.798301 2.436085 1.411852 0.000000 5 C 2.425885 2.809323 2.431614 1.397487 0.000000 6 C 1.398926 2.425456 2.796403 2.419054 1.398576 7 H 4.491639 3.280047 2.166922 2.846773 4.185472 8 H 1.089565 2.156562 3.405630 3.887750 3.411536 9 H 2.159097 1.088115 2.163336 3.424229 3.897405 10 C 3.787512 2.520569 1.480252 2.474524 3.763080 11 C 4.295746 3.786625 2.491459 1.504027 2.543914 12 H 3.411964 3.898633 3.421571 2.161364 1.089324 13 H 2.159049 3.410208 3.885142 3.405076 2.157925 14 H 4.866586 4.617459 3.443718 2.197239 2.704504 15 O 4.858479 4.171866 2.894315 2.389670 3.476770 16 S 4.734713 3.710259 2.635849 2.997279 4.220027 17 O 6.077985 4.930307 3.846508 4.259951 5.564722 18 H 4.874085 4.207814 2.863682 2.185166 3.296392 19 H 4.070625 2.683796 2.179647 3.432849 4.602405 6 7 8 9 10 6 C 0.000000 7 H 4.852525 0.000000 8 H 2.159417 5.400361 0.000000 9 H 3.411315 3.519791 2.484363 0.000000 10 C 4.270892 1.106149 4.669435 2.754856 0.000000 11 C 3.813598 2.820180 5.384009 4.652493 2.789849 12 H 2.159830 4.942165 4.309009 4.986704 4.633304 13 H 1.088842 5.928325 2.484710 4.307880 5.358570 14 H 4.088627 3.907556 5.936184 5.568534 3.886966 15 O 4.579342 2.983781 5.896291 4.873467 2.712857 16 S 4.944170 2.472298 5.643210 4.061330 1.847117 17 O 6.346262 2.844268 6.961830 5.102276 2.646977 18 H 4.511899 2.420412 5.950895 4.960155 2.828303 19 H 4.851665 1.749046 4.764263 2.459497 1.102742 11 12 13 14 15 11 C 0.000000 12 H 2.775032 0.000000 13 H 4.694141 2.484429 0.000000 14 H 1.108495 2.482422 4.780813 0.000000 15 O 1.433366 3.783828 5.484248 1.994916 0.000000 16 S 2.718588 4.865041 5.952827 3.584234 1.703906 17 O 3.676781 6.152893 7.373900 4.495298 2.599167 18 H 1.106339 3.535581 5.419111 1.803077 2.080977 19 H 3.889716 5.557091 5.921801 4.982129 3.692542 16 17 18 19 16 S 0.000000 17 O 1.457556 0.000000 18 H 3.097776 3.711302 0.000000 19 H 2.446859 2.957321 3.892806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498156 0.7283279 0.5993449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104235662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746516129483E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-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 0.001114709 0.000176916 0.001195322 2 6 0.000706833 -0.000061101 -0.000249245 3 6 0.000150617 -0.000375287 -0.001166973 4 6 -0.000098414 -0.000294456 -0.001071875 5 6 0.000116805 -0.000068974 -0.000200785 6 6 0.000812079 0.000263883 0.001177812 7 1 0.000059559 -0.000138837 -0.000083415 8 1 0.000115552 0.000050381 0.000206038 9 1 0.000073975 -0.000007386 -0.000034520 10 6 0.000192492 -0.000738852 -0.001199136 11 6 -0.000023129 -0.000252635 -0.000710213 12 1 -0.000014354 -0.000004721 -0.000027560 13 1 0.000068580 0.000038184 0.000201424 14 1 -0.000005620 -0.000027499 -0.000076906 15 8 -0.000919189 -0.000055519 0.000228272 16 16 -0.001919043 -0.000086324 0.000186978 17 8 -0.000524905 0.001644745 0.001843866 18 1 0.000059924 -0.000010125 -0.000050621 19 1 0.000033528 -0.000052394 -0.000168463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919043 RMS 0.000621219 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 = 0.008693990 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99117 # 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 2.855665 -1.108819 -0.327801 2 6 0 1.619517 -1.558577 0.142872 3 6 0 0.620381 -0.630637 0.462926 4 6 0 0.874167 0.752361 0.336035 5 6 0 2.123612 1.193296 -0.108324 6 6 0 3.108162 0.261440 -0.452220 7 1 0 -1.056219 -0.716625 1.831304 8 1 0 3.625178 -1.829792 -0.602004 9 1 0 1.430123 -2.625044 0.246758 10 6 0 -0.754572 -1.047655 0.819634 11 6 0 -0.275331 1.693076 0.572048 12 1 0 2.324941 2.259242 -0.207838 13 1 0 4.072554 0.604398 -0.823543 14 1 0 -0.056030 2.742112 0.288432 15 8 0 -1.350524 1.347955 -0.309796 16 16 0 -1.821142 -0.280783 -0.477900 17 8 0 -3.194399 -0.450300 -0.019209 18 1 0 -0.637367 1.670965 1.617408 19 1 0 -0.909890 -2.139507 0.824445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418761 1.400636 0.000000 4 C 2.798393 2.435835 1.411804 0.000000 5 C 2.425655 2.808917 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796846 2.419314 1.398556 7 H 4.485353 3.274027 2.165835 2.849586 4.185843 8 H 1.089559 2.156635 3.406003 3.887864 3.411375 9 H 2.158988 1.088124 2.163348 3.424021 3.897016 10 C 3.788689 2.520981 1.480419 2.475221 3.763895 11 C 4.296915 3.787861 2.492759 1.503993 2.543150 12 H 3.411728 3.898251 3.421527 2.161304 1.089347 13 H 2.159095 3.410251 3.885590 3.405318 2.157942 14 H 4.866968 4.617854 3.444331 2.196962 2.703162 15 O 4.871148 4.180189 2.897653 2.391878 3.483407 16 S 4.751915 3.722399 2.639808 2.999094 4.227360 17 O 6.093615 4.942503 3.849353 4.257443 5.566918 18 H 4.869529 4.206866 2.865681 2.184144 3.290793 19 H 4.070552 2.683267 2.179246 3.432827 4.602148 6 7 8 9 10 6 C 0.000000 7 H 4.849038 0.000000 8 H 2.159396 5.392180 0.000000 9 H 3.411184 3.512086 2.484168 0.000000 10 C 4.272243 1.106367 4.670653 2.754857 0.000000 11 C 3.814018 2.828811 5.385440 4.654090 2.793310 12 H 2.159715 4.944303 4.308849 4.986342 4.634077 13 H 1.088831 5.924325 2.484855 4.307817 5.360080 14 H 4.088326 3.917103 5.936874 5.569269 3.890048 15 O 4.591370 2.988882 5.911097 4.881237 2.714722 16 S 4.959103 2.471333 5.663677 4.073256 1.846418 17 O 6.357385 2.840271 6.982068 5.117270 2.648253 18 H 4.505453 2.433470 5.945618 4.960735 2.835679 19 H 4.851717 1.749219 4.764192 2.458685 1.102854 11 12 13 14 15 11 C 0.000000 12 H 2.773117 0.000000 13 H 4.694358 2.484301 0.000000 14 H 1.108606 2.479611 4.780326 0.000000 15 O 1.432759 3.788124 5.497871 1.994308 0.000000 16 S 2.718096 4.869770 5.969813 3.583403 1.703680 17 O 3.669415 6.151448 7.387012 4.487259 2.591917 18 H 1.106497 3.528861 5.411022 1.803188 2.080154 19 H 3.892950 5.556863 5.921961 4.984635 3.693650 16 17 18 19 16 S 0.000000 17 O 1.457727 0.000000 18 H 3.098541 3.703605 0.000000 19 H 2.445677 2.963807 3.901635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600130 0.7258598 0.5971028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8254666899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749814499367E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.94D-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 0.000989966 0.000166531 0.001082237 2 6 0.000646730 -0.000035013 -0.000208593 3 6 0.000147442 -0.000321606 -0.001057967 4 6 -0.000033537 -0.000252259 -0.000908235 5 6 0.000158552 -0.000054122 -0.000111462 6 6 0.000738780 0.000244800 0.001065849 7 1 0.000051760 -0.000131775 -0.000087611 8 1 0.000098848 0.000046909 0.000184918 9 1 0.000067238 -0.000004731 -0.000029449 10 6 0.000155478 -0.000647728 -0.001179477 11 6 0.000008100 -0.000238625 -0.000632740 12 1 -0.000006730 -0.000003372 -0.000015439 13 1 0.000060390 0.000034350 0.000178292 14 1 -0.000002715 -0.000023622 -0.000064489 15 8 -0.000634676 -0.000085423 0.000002448 16 16 -0.002026850 0.000092946 0.000160338 17 8 -0.000493834 0.001266984 0.001835269 18 1 0.000046032 -0.000013980 -0.000045924 19 1 0.000029025 -0.000040264 -0.000167965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026850 RMS 0.000573946 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 = 0.009180976 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26017 # 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 2.865795 -1.106977 -0.317048 2 6 0 1.625717 -1.559190 0.140909 3 6 0 0.621596 -0.633547 0.452328 4 6 0 0.873741 0.749841 0.327270 5 6 0 2.125225 1.193211 -0.108990 6 6 0 3.115829 0.263698 -0.441503 7 1 0 -1.050894 -0.731964 1.823093 8 1 0 3.640242 -1.826367 -0.581303 9 1 0 1.437863 -2.626082 0.243313 10 6 0 -0.752915 -1.054087 0.807226 11 6 0 -0.275101 1.690665 0.565680 12 1 0 2.324348 2.259540 -0.209033 13 1 0 4.083000 0.608756 -0.803496 14 1 0 -0.056031 2.739540 0.280941 15 8 0 -1.354735 1.347171 -0.310592 16 16 0 -1.829003 -0.280130 -0.477460 17 8 0 -3.198606 -0.441437 -0.004502 18 1 0 -0.632538 1.669143 1.612766 19 1 0 -0.906476 -2.146319 0.803731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798428 2.435533 1.411729 0.000000 5 C 2.425407 2.808500 2.431671 1.397538 0.000000 6 C 1.398842 2.425399 2.797353 2.419568 1.398519 7 H 4.478983 3.267766 2.164696 2.852621 4.186523 8 H 1.089550 2.156684 3.406381 3.887915 3.411189 9 H 2.158859 1.088133 2.163371 3.423761 3.896612 10 C 3.789704 2.521309 1.480570 2.475989 3.764770 11 C 4.297819 3.788813 2.493768 1.503937 2.542480 12 H 3.411491 3.897852 3.421508 2.161267 1.089365 13 H 2.159157 3.410298 3.886094 3.405566 2.157964 14 H 4.867274 4.618113 3.444745 2.196708 2.702047 15 O 4.882188 4.187348 2.900203 2.393695 3.489193 16 S 4.769753 3.735434 2.644777 3.002208 4.235850 17 O 6.108813 4.954251 3.852213 4.255963 5.570114 18 H 4.865117 4.205736 2.867377 2.183230 3.285759 19 H 4.070185 2.682546 2.178754 3.432773 4.601819 6 7 8 9 10 6 C 0.000000 7 H 4.845753 0.000000 8 H 2.159381 5.383827 0.000000 9 H 3.411066 3.503898 2.483950 0.000000 10 C 4.273531 1.106589 4.671644 2.754755 0.000000 11 C 3.814323 2.837618 5.386557 4.655370 2.796483 12 H 2.159599 4.946806 4.308689 4.985958 4.634917 13 H 1.088817 5.920588 2.485001 4.307753 5.361487 14 H 4.088082 3.926745 5.937458 5.569833 3.892844 15 O 4.601847 2.994617 5.924055 4.887960 2.716201 16 S 4.974777 2.470253 5.684565 4.086003 1.845913 17 O 6.368695 2.834991 7.001469 5.131367 2.648707 18 H 4.499506 2.446339 5.940470 4.960940 2.842423 19 H 4.851570 1.749388 4.763752 2.457675 1.102980 11 12 13 14 15 11 C 0.000000 12 H 2.771450 0.000000 13 H 4.694488 2.484217 0.000000 14 H 1.108696 2.477232 4.779940 0.000000 15 O 1.432287 3.791883 5.509734 1.993799 0.000000 16 S 2.717864 4.875685 5.987336 3.582877 1.703199 17 O 3.663038 6.151433 7.400208 4.480611 2.587020 18 H 1.106623 3.522881 5.403614 1.803294 2.079552 19 H 3.895864 5.556574 5.921865 4.986802 3.694202 16 17 18 19 16 S 0.000000 17 O 1.457917 0.000000 18 H 3.098425 3.695242 0.000000 19 H 2.444416 2.968792 3.909902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700280 0.7233343 0.5948465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7380394676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752835377156E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871427 0.000154695 0.000972709 2 6 0.000580723 -0.000017485 -0.000189294 3 6 0.000138431 -0.000275526 -0.000960891 4 6 0.000005259 -0.000215261 -0.000772249 5 6 0.000179148 -0.000040763 -0.000030056 6 6 0.000667807 0.000225684 0.000979487 7 1 0.000044956 -0.000125204 -0.000089869 8 1 0.000084616 0.000042716 0.000164380 9 1 0.000059853 -0.000002926 -0.000027474 10 6 0.000126555 -0.000576783 -0.001144087 11 6 0.000018789 -0.000220670 -0.000575503 12 1 -0.000001373 -0.000002039 -0.000004375 13 1 0.000053252 0.000030787 0.000160680 14 1 -0.000001201 -0.000020227 -0.000055264 15 8 -0.000429261 -0.000106781 -0.000182892 16 16 -0.002031499 0.000194647 0.000135771 17 8 -0.000426724 0.001001241 0.001826015 18 1 0.000033498 -0.000015833 -0.000042427 19 1 0.000025746 -0.000030270 -0.000164664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031499 RMS 0.000535662 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 = 0.009661134 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52925 # 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 2.875452 -1.105118 -0.306637 2 6 0 1.631682 -1.559674 0.138904 3 6 0 0.622805 -0.636232 0.441903 4 6 0 0.873610 0.747514 0.319213 5 6 0 2.127169 1.193224 -0.108856 6 6 0 3.123305 0.265969 -0.430779 7 1 0 -1.046009 -0.747614 1.814324 8 1 0 3.654441 -1.822982 -0.561477 9 1 0 1.445226 -2.626973 0.239697 10 6 0 -0.751397 -1.060309 0.794291 11 6 0 -0.274846 1.688269 0.559351 12 1 0 2.324364 2.259922 -0.208924 13 1 0 4.093068 0.613024 -0.783770 14 1 0 -0.055962 2.737077 0.273945 15 8 0 -1.357737 1.346172 -0.312849 16 16 0 -1.837374 -0.279118 -0.477094 17 8 0 -3.202543 -0.433739 0.011300 18 1 0 -0.628830 1.666985 1.607719 19 1 0 -0.903221 -2.152858 0.781941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419625 1.400852 0.000000 4 C 2.798447 2.435222 1.411634 0.000000 5 C 2.425164 2.808085 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797863 2.419814 1.398471 7 H 4.472598 3.261365 2.163535 2.855819 4.187425 8 H 1.089539 2.156715 3.406753 3.887941 3.411000 9 H 2.158719 1.088141 2.163403 3.423482 3.896208 10 C 3.790526 2.521501 1.480693 2.476807 3.765665 11 C 4.298526 3.789560 2.494570 1.503874 2.541898 12 H 3.411267 3.897449 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886597 3.405814 2.157985 14 H 4.867517 4.618274 3.445018 2.196477 2.701125 15 O 4.891702 4.193406 2.902090 2.395162 3.494221 16 S 4.787698 3.748816 2.650390 3.006245 4.245113 17 O 6.123222 4.965254 3.854829 4.255019 5.573802 18 H 4.860999 4.204600 2.868890 2.182430 3.281251 19 H 4.069537 2.681622 2.178195 3.432696 4.601418 6 7 8 9 10 6 C 0.000000 7 H 4.842624 0.000000 8 H 2.159376 5.375414 0.000000 9 H 3.410952 3.495381 2.483729 0.000000 10 C 4.274708 1.106816 4.672386 2.754481 0.000000 11 C 3.814541 2.846608 5.387433 4.656408 2.799461 12 H 2.159485 4.949567 4.308538 4.985567 4.635805 13 H 1.088802 5.917055 2.485142 4.307682 5.362757 14 H 4.087878 3.936500 5.937942 5.570258 3.895451 15 O 4.610909 3.000997 5.935258 4.893648 2.717455 16 S 4.990751 2.469077 5.705319 4.098984 1.845542 17 O 6.379763 2.828437 7.019708 5.144336 2.648354 18 H 4.494089 2.459068 5.935629 4.960975 2.848653 19 H 4.851219 1.749547 4.762969 2.456424 1.103116 11 12 13 14 15 11 C 0.000000 12 H 2.770005 0.000000 13 H 4.694550 2.484157 0.000000 14 H 1.108768 2.475235 4.779624 0.000000 15 O 1.431928 3.795209 5.520014 1.993380 0.000000 16 S 2.717779 4.882489 6.005007 3.582586 1.702526 17 O 3.657142 6.152317 7.413082 4.474822 2.583886 18 H 1.106722 3.517545 5.396886 1.803394 2.079137 19 H 3.898546 5.556235 5.921525 4.988725 3.694369 16 17 18 19 16 S 0.000000 17 O 1.458123 0.000000 18 H 3.097473 3.685864 0.000000 19 H 2.443094 2.972564 3.917704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797517 0.7208419 0.5926403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6523812880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755629415875E-01 A.U. after 12 cycles NFock= 11 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=1.26D-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 0.000763133 0.000144063 0.000868918 2 6 0.000515954 -0.000005701 -0.000184831 3 6 0.000126369 -0.000236969 -0.000874494 4 6 0.000027193 -0.000184044 -0.000658423 5 6 0.000185364 -0.000028592 0.000041885 6 6 0.000601376 0.000209142 0.000911008 7 1 0.000039274 -0.000118767 -0.000090327 8 1 0.000072663 0.000038425 0.000145017 9 1 0.000052721 -0.000001679 -0.000027646 10 6 0.000103978 -0.000520541 -0.001096278 11 6 0.000017271 -0.000202349 -0.000532491 12 1 0.000002139 -0.000000840 0.000005434 13 1 0.000046785 0.000027696 0.000147108 14 1 -0.000000649 -0.000017470 -0.000048469 15 8 -0.000278773 -0.000126389 -0.000332582 16 16 -0.001976234 0.000239687 0.000119708 17 8 -0.000344428 0.000822939 0.001805579 18 1 0.000022550 -0.000016379 -0.000040041 19 1 0.000023313 -0.000022232 -0.000159077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976234 RMS 0.000502501 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 = 0.010193844 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.79839 # 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 2.884565 -1.103247 -0.296681 2 6 0 1.637332 -1.560052 0.136736 3 6 0 0.623976 -0.638715 0.431696 4 6 0 0.873662 0.745371 0.311841 5 6 0 2.129327 1.193336 -0.107909 6 6 0 3.130521 0.268256 -0.420007 7 1 0 -1.041524 -0.763468 1.805161 8 1 0 3.667713 -1.819633 -0.542728 9 1 0 1.452114 -2.627746 0.235689 10 6 0 -0.749998 -1.066362 0.781044 11 6 0 -0.274665 1.685912 0.553014 12 1 0 2.324857 2.260397 -0.207489 13 1 0 4.102733 0.617227 -0.764221 14 1 0 -0.055909 2.734720 0.267292 15 8 0 -1.359726 1.344938 -0.316483 16 16 0 -1.846008 -0.277921 -0.476775 17 8 0 -3.206061 -0.426805 0.028053 18 1 0 -0.626273 1.664623 1.602261 19 1 0 -0.900085 -2.159151 0.759455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420039 1.400984 0.000000 4 C 2.798467 2.434919 1.411525 0.000000 5 C 2.424936 2.807679 2.431804 1.397697 0.000000 6 C 1.398830 2.425343 2.798351 2.420053 1.398416 7 H 4.466247 3.254913 2.162373 2.859115 4.188463 8 H 1.089527 2.156733 3.407111 3.887963 3.410819 9 H 2.158572 1.088149 2.163441 3.423204 3.895812 10 C 3.791160 2.521548 1.480787 2.477660 3.766562 11 C 4.299084 3.790159 2.495228 1.503808 2.541384 12 H 3.411060 3.897052 3.421463 2.161244 1.089388 13 H 2.159296 3.410348 3.887076 3.406058 2.158003 14 H 4.867693 4.618352 3.445190 2.196268 2.700351 15 O 4.899797 4.198421 2.903399 2.396309 3.498568 16 S 4.805405 3.762170 2.656372 3.010922 4.254874 17 O 6.136673 4.975392 3.857073 4.254254 5.577608 18 H 4.857270 4.203595 2.870316 2.181746 3.277213 19 H 4.068653 2.680520 2.177594 3.432607 4.600960 6 7 8 9 10 6 C 0.000000 7 H 4.839606 0.000000 8 H 2.159379 5.367027 0.000000 9 H 3.410838 3.486690 2.483517 0.000000 10 C 4.275764 1.107045 4.672896 2.754020 0.000000 11 C 3.814684 2.855767 5.388121 4.657264 2.802312 12 H 2.159371 4.952479 4.308398 4.985181 4.636729 13 H 1.088788 5.913664 2.485275 4.307604 5.363890 14 H 4.087684 3.946365 5.938318 5.570563 3.897938 15 O 4.618689 3.007990 5.944817 4.898323 2.718585 16 S 5.006734 2.467830 5.725587 4.111800 1.845261 17 O 6.390317 2.820758 7.036656 5.156147 2.647315 18 H 4.489200 2.471686 5.931217 4.961013 2.854468 19 H 4.850693 1.749696 4.761904 2.454945 1.103259 11 12 13 14 15 11 C 0.000000 12 H 2.768739 0.000000 13 H 4.694551 2.484110 0.000000 14 H 1.108824 2.473549 4.779340 0.000000 15 O 1.431659 3.798171 5.528878 1.993044 0.000000 16 S 2.717761 4.889958 6.022577 3.582471 1.701715 17 O 3.651334 6.153665 7.425373 4.469445 2.582002 18 H 1.106797 3.512736 5.390805 1.803487 2.078878 19 H 3.901061 5.555866 5.920984 4.990474 3.694260 16 17 18 19 16 S 0.000000 17 O 1.458342 0.000000 18 H 3.095743 3.675257 0.000000 19 H 2.441734 2.975482 3.925118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891392 0.7184370 0.5905244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5712339562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758230746231E-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 0.000666555 0.000135493 0.000772258 2 6 0.000456213 0.000002428 -0.000189494 3 6 0.000113174 -0.000204932 -0.000797505 4 6 0.000038744 -0.000158190 -0.000562221 5 6 0.000182498 -0.000017493 0.000104115 6 6 0.000540472 0.000195715 0.000854497 7 1 0.000034656 -0.000112394 -0.000089348 8 1 0.000062663 0.000034397 0.000127158 9 1 0.000046280 -0.000000752 -0.000029108 10 6 0.000086216 -0.000474944 -0.001040205 11 6 0.000009266 -0.000185466 -0.000498978 12 1 0.000004256 0.000000156 0.000013961 13 1 0.000040855 0.000025083 0.000136324 14 1 -0.000000718 -0.000015311 -0.000043422 15 8 -0.000166030 -0.000146704 -0.000451995 16 16 -0.001889496 0.000246578 0.000113409 17 8 -0.000260243 0.000708337 0.001770985 18 1 0.000013191 -0.000016141 -0.000038514 19 1 0.000021448 -0.000015859 -0.000151918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889496 RMS 0.000472733 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 = 0.010794235 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06755 # 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 2.893114 -1.101356 -0.287252 2 6 0 1.642634 -1.560340 0.134315 3 6 0 0.625088 -0.641022 0.421726 4 6 0 0.873821 0.743394 0.305125 5 6 0 2.131611 1.193553 -0.106163 6 6 0 3.137444 0.270575 -0.409165 7 1 0 -1.037382 -0.779437 1.795742 8 1 0 3.680057 -1.816307 -0.525171 9 1 0 1.458498 -2.628424 0.231130 10 6 0 -0.748697 -1.072280 0.767655 11 6 0 -0.274623 1.683600 0.546634 12 1 0 2.325708 2.260976 -0.204743 13 1 0 4.111986 0.621403 -0.744752 14 1 0 -0.055935 2.732454 0.260861 15 8 0 -1.360853 1.343439 -0.321396 16 16 0 -1.854746 -0.276673 -0.476470 17 8 0 -3.209089 -0.420295 0.045594 18 1 0 -0.624852 1.662153 1.596397 19 1 0 -0.897032 -2.165227 0.736581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420433 1.401124 0.000000 4 C 2.798491 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431861 1.397797 0.000000 6 C 1.398840 2.425299 2.798808 2.420280 1.398356 7 H 4.459966 3.248482 2.161223 2.862456 4.189565 8 H 1.089514 2.156742 3.407454 3.887984 3.410647 9 H 2.158421 1.088156 2.163485 3.422934 3.895428 10 C 3.791630 2.521465 1.480856 2.478542 3.767457 11 C 4.299524 3.790650 2.495787 1.503742 2.540916 12 H 3.410870 3.896666 3.421428 2.161249 1.089396 13 H 2.159364 3.410346 3.887524 3.406293 2.158016 14 H 4.867793 4.618357 3.445288 2.196079 2.699681 15 O 4.906569 4.202444 2.904183 2.397155 3.502299 16 S 4.822663 3.775251 2.662533 3.016041 4.264943 17 O 6.149106 4.984655 3.858900 4.253432 5.581274 18 H 4.853988 4.202813 2.871728 2.181175 3.273589 19 H 4.067587 2.679276 2.176967 3.432514 4.600468 6 7 8 9 10 6 C 0.000000 7 H 4.836664 0.000000 8 H 2.159389 5.358729 0.000000 9 H 3.410724 3.477957 2.483315 0.000000 10 C 4.276711 1.107276 4.673204 2.753389 0.000000 11 C 3.814760 2.865070 5.388656 4.657983 2.805080 12 H 2.159260 4.955445 4.308268 4.984805 4.637685 13 H 1.088774 5.910368 2.485399 4.307519 5.364902 14 H 4.087475 3.956322 5.938578 5.570763 3.900354 15 O 4.625302 3.015545 5.952839 4.902012 2.719645 16 S 5.022546 2.466537 5.745162 4.124199 1.845043 17 O 6.400202 2.812172 7.052302 5.166878 2.645749 18 H 4.484824 2.484207 5.927308 4.961185 2.859944 19 H 4.850038 1.749838 4.760621 2.453274 1.103404 11 12 13 14 15 11 C 0.000000 12 H 2.767607 0.000000 13 H 4.694494 2.484069 0.000000 14 H 1.108866 2.472104 4.779053 0.000000 15 O 1.431462 3.800817 5.536472 1.992786 0.000000 16 S 2.717757 4.897927 6.039900 3.582488 1.700806 17 O 3.645341 6.155149 7.436929 4.464140 2.580972 18 H 1.106853 3.508347 5.385329 1.803571 2.078752 19 H 3.903453 5.555486 5.920297 4.992097 3.693938 16 17 18 19 16 S 0.000000 17 O 1.458569 0.000000 18 H 3.093294 3.663313 0.000000 19 H 2.440357 2.977895 3.932201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981790 0.7161479 0.5885213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4961694465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760664141401E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000581709 0.000129005 0.000683446 2 6 0.000402918 0.000008227 -0.000198806 3 6 0.000100095 -0.000178301 -0.000728752 4 6 0.000044014 -0.000136854 -0.000480248 5 6 0.000174109 -0.000007518 0.000156961 6 6 0.000485342 0.000184837 0.000805895 7 1 0.000030933 -0.000106140 -0.000087324 8 1 0.000054309 0.000030773 0.000110944 9 1 0.000040688 0.000000029 -0.000031177 10 6 0.000072015 -0.000437098 -0.000979798 11 6 -0.000001686 -0.000170668 -0.000471695 12 1 0.000005367 0.000000926 0.000021261 13 1 0.000035409 0.000022867 0.000127417 14 1 -0.000001152 -0.000013657 -0.000039605 15 8 -0.000079907 -0.000167841 -0.000545713 16 16 -0.001788367 0.000229994 0.000115122 17 8 -0.000181073 0.000637745 0.001723543 18 1 0.000005309 -0.000015478 -0.000037607 19 1 0.000019965 -0.000010845 -0.000143864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788367 RMS 0.000445622 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 = 0.011443778 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.33674 # 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 2.901106 -1.099437 -0.278388 2 6 0 1.647583 -1.560547 0.131586 3 6 0 0.626132 -0.643180 0.412006 4 6 0 0.874034 0.741561 0.299030 5 6 0 2.133955 1.193875 -0.103645 6 6 0 3.144056 0.272939 -0.398247 7 1 0 -1.033525 -0.795451 1.786180 8 1 0 3.691510 -1.812987 -0.508863 9 1 0 1.464390 -2.629023 0.225926 10 6 0 -0.747479 -1.078092 0.754258 11 6 0 -0.274755 1.681332 0.540191 12 1 0 2.326815 2.261666 -0.200726 13 1 0 4.120825 0.625582 -0.725304 14 1 0 -0.056082 2.730259 0.254558 15 8 0 -1.361236 1.341643 -0.327483 16 16 0 -1.863478 -0.275473 -0.476144 17 8 0 -3.211598 -0.413945 0.063763 18 1 0 -0.624522 1.659641 1.590143 19 1 0 -0.894035 -2.171108 0.713556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798518 2.434362 1.411286 0.000000 5 C 2.424528 2.806908 2.431913 1.397904 0.000000 6 C 1.398859 2.425247 2.799237 2.420496 1.398291 7 H 4.453782 3.242128 2.160093 2.865799 4.190679 8 H 1.089501 2.156742 3.407784 3.888005 3.410484 9 H 2.158267 1.088164 2.163533 3.422674 3.895059 10 C 3.791963 2.521270 1.480908 2.479450 3.768354 11 C 4.299865 3.791058 2.496274 1.503677 2.540477 12 H 3.410696 3.896293 3.421388 2.161261 1.089402 13 H 2.159430 3.410329 3.887945 3.406518 2.158024 14 H 4.867809 4.618291 3.445330 2.195908 2.699083 15 O 4.912111 4.205525 2.904479 2.397717 3.505467 16 S 4.839348 3.787915 2.668740 3.021461 4.275186 17 O 6.160529 4.993089 3.860310 4.252403 5.584626 18 H 4.851182 4.202316 2.873174 2.180714 3.270329 19 H 4.066390 2.677928 2.176328 3.432425 4.599962 6 7 8 9 10 6 C 0.000000 7 H 4.833773 0.000000 8 H 2.159405 5.350566 0.000000 9 H 3.410609 3.469288 2.483121 0.000000 10 C 4.277569 1.107507 4.673346 2.752614 0.000000 11 C 3.814775 2.874487 5.389067 4.658599 2.807795 12 H 2.159150 4.958391 4.308148 4.984440 4.638670 13 H 1.088761 5.907132 2.485514 4.307428 5.365817 14 H 4.087231 3.966345 5.938716 5.570867 3.902725 15 O 4.630852 3.023597 5.959432 4.904754 2.720658 16 S 5.038077 2.465220 5.763932 4.136038 1.844868 17 O 6.409337 2.802903 7.066691 5.176653 2.643815 18 H 4.480940 2.496636 5.923944 4.961580 2.865136 19 H 4.849294 1.749976 4.759178 2.451456 1.103549 11 12 13 14 15 11 C 0.000000 12 H 2.766571 0.000000 13 H 4.694381 2.484034 0.000000 14 H 1.108897 2.470842 4.778739 0.000000 15 O 1.431323 3.803186 5.542923 1.992600 0.000000 16 S 2.717731 4.906270 6.056886 3.582602 1.699827 17 O 3.638985 6.156530 7.447662 4.458666 2.580505 18 H 1.106890 3.504289 5.380418 1.803644 2.078740 19 H 3.905747 5.555112 5.919511 4.993621 3.693435 16 17 18 19 16 S 0.000000 17 O 1.458801 0.000000 18 H 3.090181 3.650007 0.000000 19 H 2.438983 2.980093 3.938995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068737 0.7139874 0.5866426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279703267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762948946440E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.000507852 0.000124135 0.000602886 2 6 0.000356316 0.000012493 -0.000209621 3 6 0.000087750 -0.000156023 -0.000667215 4 6 0.000045438 -0.000119267 -0.000410100 5 6 0.000162550 0.000001225 0.000200925 6 6 0.000435701 0.000175730 0.000762627 7 1 0.000027921 -0.000100080 -0.000084616 8 1 0.000047319 0.000027596 0.000096410 9 1 0.000035935 0.000000751 -0.000033380 10 6 0.000060462 -0.000405021 -0.000918239 11 6 -0.000013541 -0.000157985 -0.000448544 12 1 0.000005760 0.000001447 0.000027385 13 1 0.000030442 0.000020948 0.000119772 14 1 -0.000001785 -0.000012402 -0.000036644 15 8 -0.000013386 -0.000188908 -0.000617408 16 16 -0.001682646 0.000200861 0.000122212 17 8 -0.000109593 0.000596005 0.001666136 18 1 -0.000001223 -0.000014602 -0.000037129 19 1 0.000018730 -0.000006903 -0.000135456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682646 RMS 0.000420812 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 = 0.012123482 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60593 # 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 2.908563 -1.097482 -0.270105 2 6 0 1.652192 -1.560681 0.128525 3 6 0 0.627101 -0.645211 0.402540 4 6 0 0.874263 0.739854 0.293519 5 6 0 2.136307 1.194299 -0.100397 6 6 0 3.150350 0.275357 -0.387259 7 1 0 -1.029902 -0.811455 1.776558 8 1 0 3.702122 -1.809663 -0.493813 9 1 0 1.469824 -2.629551 0.220038 10 6 0 -0.746333 -1.083816 0.740947 11 6 0 -0.275081 1.679101 0.533674 12 1 0 2.328095 2.262465 -0.195505 13 1 0 4.129252 0.629785 -0.705856 14 1 0 -0.056377 2.728118 0.248317 15 8 0 -1.360974 1.339531 -0.334632 16 16 0 -1.872136 -0.274385 -0.475771 17 8 0 -3.213582 -0.407564 0.082415 18 1 0 -0.625220 1.657135 1.583520 19 1 0 -0.891075 -2.176814 0.690550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798544 2.434103 1.411163 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799645 2.420699 1.398223 7 H 4.447713 3.235889 2.158987 2.869113 4.191765 8 H 1.089488 2.156737 3.408101 3.888022 3.410329 9 H 2.158112 1.088171 2.163584 3.422424 3.894703 10 C 3.792186 2.520988 1.480950 2.480383 3.769255 11 C 4.300124 3.791400 2.496709 1.503613 2.540054 12 H 3.410535 3.895932 3.421347 2.161276 1.089406 13 H 2.159494 3.410303 3.888344 3.406731 2.158028 14 H 4.867735 4.618155 3.445327 2.195752 2.698530 15 O 4.916517 4.207721 2.904318 2.398015 3.508124 16 S 4.855396 3.800081 2.674907 3.027077 4.285505 17 O 6.170974 5.000756 3.861322 4.251073 5.587549 18 H 4.848862 4.202136 2.874685 2.180357 3.267388 19 H 4.065103 2.676508 2.175688 3.432347 4.599461 6 7 8 9 10 6 C 0.000000 7 H 4.830918 0.000000 8 H 2.159425 5.342571 0.000000 9 H 3.410494 3.460761 2.482932 0.000000 10 C 4.278357 1.107738 4.673354 2.751726 0.000000 11 C 3.814734 2.883987 5.389374 4.659136 2.810472 12 H 2.159044 4.961266 4.308035 4.984087 4.639682 13 H 1.088748 5.903933 2.485621 4.307332 5.366656 14 H 4.086941 3.976412 5.938731 5.570881 3.905070 15 O 4.635437 3.032074 5.964705 4.906597 2.721630 16 S 5.053258 2.463897 5.781847 4.147247 1.844727 17 O 6.417679 2.793154 7.079893 5.185602 2.641648 18 H 4.477522 2.508977 5.921139 4.962254 2.870089 19 H 4.848498 1.750112 4.757623 2.449530 1.103691 11 12 13 14 15 11 C 0.000000 12 H 2.765600 0.000000 13 H 4.694215 2.484002 0.000000 14 H 1.108918 2.469720 4.778382 0.000000 15 O 1.431233 3.805312 5.548345 1.992481 0.000000 16 S 2.717659 4.914885 6.073477 3.582780 1.698803 17 O 3.632161 6.157637 7.457525 4.452862 2.580393 18 H 1.106912 3.500489 5.376030 1.803706 2.078825 19 H 3.907959 5.554759 5.918668 4.995063 3.692762 16 17 18 19 16 S 0.000000 17 O 1.459037 0.000000 18 H 3.086462 3.635370 0.000000 19 H 2.437627 2.982300 3.945534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152294 0.7119593 0.5848926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3669170229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765100945737E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=2.18D-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 0.000443918 0.000120365 0.000530682 2 6 0.000315988 0.000015695 -0.000219854 3 6 0.000076456 -0.000137280 -0.000612033 4 6 0.000044440 -0.000104744 -0.000350080 5 6 0.000149280 0.000008607 0.000236540 6 6 0.000391091 0.000167657 0.000723104 7 1 0.000025454 -0.000094288 -0.000081515 8 1 0.000041454 0.000024855 0.000083535 9 1 0.000031937 0.000001462 -0.000035406 10 6 0.000050863 -0.000377349 -0.000857879 11 6 -0.000025124 -0.000147136 -0.000428238 12 1 0.000005649 0.000001721 0.000032398 13 1 0.000025940 0.000019238 0.000112995 14 1 -0.000002497 -0.000011445 -0.000034301 15 8 0.000037929 -0.000208751 -0.000669917 16 16 -0.001577700 0.000166703 0.000132237 17 8 -0.000046199 0.000572109 0.001601757 18 1 -0.000006536 -0.000013631 -0.000036935 19 1 0.000017657 -0.000003789 -0.000127091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601757 RMS 0.000398034 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 = 0.012816522 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87514 # 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 2.915516 -1.095488 -0.262397 2 6 0 1.656481 -1.560749 0.125130 3 6 0 0.627994 -0.647133 0.393328 4 6 0 0.874483 0.738254 0.288552 5 6 0 2.138628 1.194818 -0.096474 6 6 0 3.156326 0.277831 -0.376213 7 1 0 -1.026473 -0.827413 1.766936 8 1 0 3.711957 -1.806326 -0.479993 9 1 0 1.474844 -2.630018 0.213469 10 6 0 -0.745250 -1.089470 0.727787 11 6 0 -0.275606 1.676903 0.527082 12 1 0 2.329479 2.263368 -0.189162 13 1 0 4.137271 0.634023 -0.686406 14 1 0 -0.056833 2.726016 0.242084 15 8 0 -1.360159 1.337095 -0.342723 16 16 0 -1.880672 -0.273444 -0.475335 17 8 0 -3.215046 -0.401028 0.101421 18 1 0 -0.626863 1.654670 1.576558 19 1 0 -0.888141 -2.182360 0.667680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421519 1.401573 0.000000 4 C 2.798566 2.433854 1.411040 0.000000 5 C 2.424167 2.806194 2.432017 1.398127 0.000000 6 C 1.398910 2.425131 2.800038 2.420890 1.398151 7 H 4.441771 3.229790 2.157907 2.872381 4.192801 8 H 1.089475 2.156725 3.408408 3.888034 3.410178 9 H 2.157954 1.088178 2.163639 3.422182 3.894360 10 C 3.792322 2.520636 1.480988 2.481339 3.770164 11 C 4.300313 3.791690 2.497104 1.503550 2.539637 12 H 3.410384 3.895584 3.421310 2.161295 1.089410 13 H 2.159555 3.410269 3.888729 3.406933 2.158028 14 H 4.867572 4.617951 3.445286 2.195610 2.698006 15 O 4.919889 4.209097 2.903737 2.398071 3.510327 16 S 4.870782 3.811713 2.680975 3.032810 4.295824 17 O 6.180488 5.007723 3.861960 4.249380 5.589966 18 H 4.847017 4.202287 2.876282 2.180095 3.264726 19 H 4.063759 2.675043 2.175053 3.432283 4.598977 6 7 8 9 10 6 C 0.000000 7 H 4.828091 0.000000 8 H 2.159446 5.334761 0.000000 9 H 3.410380 3.452423 2.482747 0.000000 10 C 4.279091 1.107967 4.673254 2.750750 0.000000 11 C 3.814643 2.893551 5.389596 4.659613 2.813124 12 H 2.158939 4.964037 4.307927 4.983747 4.640720 13 H 1.088736 5.900757 2.485720 4.307233 5.367437 14 H 4.086599 3.986507 5.938627 5.570812 3.907398 15 O 4.639159 3.040906 5.968777 4.907603 2.722559 16 S 5.068044 2.462583 5.798900 4.157809 1.844609 17 O 6.425213 2.783092 7.091986 5.193844 2.639352 18 H 4.474541 2.521244 5.918889 4.963238 2.874845 19 H 4.847676 1.750251 4.755991 2.447529 1.103829 11 12 13 14 15 11 C 0.000000 12 H 2.764673 0.000000 13 H 4.694000 2.483975 0.000000 14 H 1.108929 2.468704 4.777974 0.000000 15 O 1.431183 3.807228 5.552852 1.992425 0.000000 16 S 2.717522 4.923685 6.089638 3.582992 1.697750 17 O 3.624816 6.158344 7.466497 4.446627 2.580493 18 H 1.106921 3.496889 5.372122 1.803756 2.078994 19 H 3.910099 5.554435 5.917797 4.996434 3.691921 16 17 18 19 16 S 0.000000 17 O 1.459273 0.000000 18 H 3.082194 3.619477 0.000000 19 H 2.436301 2.984674 3.951851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232526 0.7100623 0.5832714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129739504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767133135463E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=4.77D-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=1.44D-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 0.000388775 0.000117261 0.000466729 2 6 0.000281247 0.000018108 -0.000228222 3 6 0.000066298 -0.000121463 -0.000562563 4 6 0.000041877 -0.000092684 -0.000298921 5 6 0.000135207 0.000014540 0.000264387 6 6 0.000351013 0.000160037 0.000686337 7 1 0.000023401 -0.000088829 -0.000078254 8 1 0.000036506 0.000022514 0.000072258 9 1 0.000028594 0.000002178 -0.000037059 10 6 0.000042788 -0.000353136 -0.000800193 11 6 -0.000035722 -0.000137738 -0.000409963 12 1 0.000005196 0.000001768 0.000036358 13 1 0.000021871 0.000017670 0.000106839 14 1 -0.000003207 -0.000010714 -0.000032418 15 8 0.000076868 -0.000226342 -0.000705544 16 16 -0.001476115 0.000132383 0.000143214 17 8 0.000009459 0.000558358 0.001532951 18 1 -0.000010744 -0.000012620 -0.000036905 19 1 0.000016689 -0.000001291 -0.000119030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532951 RMS 0.000376999 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 = 0.013517651 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14436 # 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 2.922002 -1.093456 -0.255240 2 6 0 1.660477 -1.560757 0.121418 3 6 0 0.628812 -0.648964 0.384363 4 6 0 0.874673 0.736745 0.284080 5 6 0 2.140887 1.195421 -0.091937 6 6 0 3.161989 0.280358 -0.365126 7 1 0 -1.023204 -0.843309 1.757351 8 1 0 3.721082 -1.802974 -0.467341 9 1 0 1.479496 -2.630427 0.206257 10 6 0 -0.744224 -1.095067 0.714814 11 6 0 -0.276326 1.674734 0.520414 12 1 0 2.330908 2.264363 -0.181799 13 1 0 4.144891 0.638296 -0.666962 14 1 0 -0.057454 2.723939 0.235815 15 8 0 -1.358874 1.334340 -0.351632 16 16 0 -1.889055 -0.272665 -0.474824 17 8 0 -3.215997 -0.394257 0.120673 18 1 0 -0.629355 1.652278 1.569286 19 1 0 -0.885228 -2.187758 0.645011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421856 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805856 2.432075 1.398238 0.000000 6 C 1.398940 2.425071 2.800421 2.421068 1.398077 7 H 4.435961 3.223841 2.156855 2.875593 4.193776 8 H 1.089463 2.156710 3.408705 3.888039 3.410032 9 H 2.157796 1.088185 2.163696 3.421946 3.894030 10 C 3.792390 2.520232 1.481025 2.482316 3.771080 11 C 4.300444 3.791939 2.497470 1.503487 2.539219 12 H 3.410240 3.895248 3.421277 2.161314 1.089412 13 H 2.159614 3.410233 3.889104 3.407124 2.158025 14 H 4.867320 4.617682 3.445214 2.195479 2.697498 15 O 4.922336 4.209732 2.902772 2.397912 3.512132 16 S 4.885509 3.822809 2.686906 3.038591 4.306079 17 O 6.189122 5.014052 3.862249 4.247287 5.591823 18 H 4.845626 4.202766 2.877975 2.179921 3.262303 19 H 4.062382 2.673554 2.174429 3.432236 4.598517 6 7 8 9 10 6 C 0.000000 7 H 4.825285 0.000000 8 H 2.159469 5.327143 0.000000 9 H 3.410269 3.444298 2.482563 0.000000 10 C 4.279785 1.108195 4.673069 2.749707 0.000000 11 C 3.814508 2.903167 5.389747 4.660044 2.815762 12 H 2.158837 4.966688 4.307824 4.983418 4.641779 13 H 1.088724 5.897596 2.485812 4.307132 5.368174 14 H 4.086200 3.996623 5.938409 5.570666 3.909718 15 O 4.642118 3.050023 5.971774 4.907847 2.723439 16 S 5.082412 2.461287 5.815113 4.167739 1.844511 17 O 6.431937 2.772851 7.103049 5.201484 2.637006 18 H 4.471957 2.533464 5.917171 4.964541 2.879448 19 H 4.846848 1.750395 4.754310 2.445481 1.103961 11 12 13 14 15 11 C 0.000000 12 H 2.763771 0.000000 13 H 4.693742 2.483951 0.000000 14 H 1.108933 2.467769 4.777511 0.000000 15 O 1.431168 3.808973 5.556558 1.992429 0.000000 16 S 2.717307 4.932592 6.105348 3.583212 1.696683 17 O 3.616930 6.158563 7.474570 4.439910 2.580703 18 H 1.106918 3.493437 5.368648 1.803794 2.079233 19 H 3.912177 5.554144 5.916920 4.997741 3.690910 16 17 18 19 16 S 0.000000 17 O 1.459512 0.000000 18 H 3.077440 3.602430 0.000000 19 H 2.435012 2.987317 3.957984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309490 0.7082922 0.5817757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658914960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769056028719E-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 0.000341294 0.000114445 0.000410729 2 6 0.000251401 0.000019921 -0.000234060 3 6 0.000057268 -0.000108079 -0.000518165 4 6 0.000038314 -0.000082632 -0.000255641 5 6 0.000120935 0.000019003 0.000285049 6 6 0.000314971 0.000152527 0.000651685 7 1 0.000021674 -0.000083737 -0.000075009 8 1 0.000032300 0.000020529 0.000062491 9 1 0.000025799 0.000002891 -0.000038243 10 6 0.000035889 -0.000331691 -0.000746054 11 6 -0.000044933 -0.000129423 -0.000393190 12 1 0.000004511 0.000001615 0.000039325 13 1 0.000018200 0.000016199 0.000101146 14 1 -0.000003859 -0.000010142 -0.000030894 15 8 0.000105411 -0.000240940 -0.000726266 16 16 -0.001379436 0.000100735 0.000154089 17 8 0.000058427 0.000549598 0.001461364 18 1 -0.000013959 -0.000011588 -0.000036936 19 1 0.000015794 0.000000770 -0.000111422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461364 RMS 0.000357410 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 = 0.014240535 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.41358 # 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 2.928062 -1.091389 -0.248593 2 6 0 1.664210 -1.560711 0.117416 3 6 0 0.629557 -0.650718 0.375633 4 6 0 0.874817 0.735310 0.280050 5 6 0 2.143059 1.196094 -0.086856 6 6 0 3.167348 0.282930 -0.354011 7 1 0 -1.020070 -0.859138 1.747819 8 1 0 3.729569 -1.799606 -0.455765 9 1 0 1.483831 -2.630784 0.198458 10 6 0 -0.743250 -1.100619 0.702040 11 6 0 -0.277230 1.672593 0.513668 12 1 0 2.332333 2.265434 -0.173525 13 1 0 4.152122 0.642598 -0.647531 14 1 0 -0.058235 2.721878 0.229471 15 8 0 -1.357202 1.331282 -0.361233 16 16 0 -1.897270 -0.272048 -0.474233 17 8 0 -3.216446 -0.387214 0.140081 18 1 0 -0.632593 1.649985 1.561735 19 1 0 -0.882332 -2.193023 0.622567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401881 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800797 2.421236 1.398002 7 H 4.430277 3.218039 2.155830 2.878752 4.194687 8 H 1.089452 2.156691 3.408994 3.888038 3.409887 9 H 2.157637 1.088191 2.163755 3.421716 3.893710 10 C 3.792403 2.519788 1.481064 2.483315 3.772006 11 C 4.300527 3.792157 2.497817 1.503425 2.538795 12 H 3.410101 3.894922 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889472 3.407305 2.158019 14 H 4.866983 4.617352 3.445116 2.195358 2.696994 15 O 4.923973 4.209710 2.901466 2.397569 3.513601 16 S 4.899598 3.833384 2.692678 3.044368 4.316220 17 O 6.196928 5.019802 3.862209 4.244771 5.593090 18 H 4.844655 4.203561 2.879774 2.179824 3.260079 19 H 4.060988 2.672054 2.173819 3.432204 4.598085 6 7 8 9 10 6 C 0.000000 7 H 4.822498 0.000000 8 H 2.159491 5.319712 0.000000 9 H 3.410159 3.436388 2.482379 0.000000 10 C 4.280447 1.108420 4.672816 2.748615 0.000000 11 C 3.814334 2.912834 5.389842 4.660444 2.818397 12 H 2.158738 4.969218 4.307723 4.983099 4.642859 13 H 1.088712 5.894446 2.485898 4.307030 5.368875 14 H 4.085744 4.006767 5.938083 5.570450 3.912039 15 O 4.644422 3.059362 5.973830 4.907411 2.724266 16 S 5.096352 2.460014 5.830531 4.177079 1.844427 17 O 6.437861 2.762535 7.113158 5.208610 2.634662 18 H 4.469729 2.545676 5.915948 4.966161 2.883946 19 H 4.846025 1.750546 4.752601 2.443405 1.104086 11 12 13 14 15 11 C 0.000000 12 H 2.762881 0.000000 13 H 4.693445 2.483930 0.000000 14 H 1.108930 2.466894 4.776991 0.000000 15 O 1.431183 3.810584 5.559578 1.992487 0.000000 16 S 2.717003 4.941536 6.120600 3.583411 1.695614 17 O 3.608512 6.158234 7.481754 4.432689 2.580955 18 H 1.106905 3.490085 5.365555 1.803820 2.079528 19 H 3.914203 5.553888 5.916048 4.998990 3.689727 16 17 18 19 16 S 0.000000 17 O 1.459751 0.000000 18 H 3.072261 3.584352 0.000000 19 H 2.433765 2.990288 3.963977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383249 0.7066427 0.5804002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252819722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770877846536E-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=4.71D-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 0.000300385 0.000111597 0.000362202 2 6 0.000225816 0.000021270 -0.000237098 3 6 0.000049311 -0.000096683 -0.000478265 4 6 0.000034164 -0.000074270 -0.000219353 5 6 0.000106887 0.000022039 0.000299076 6 6 0.000282490 0.000144972 0.000618733 7 1 0.000020202 -0.000079012 -0.000071906 8 1 0.000028689 0.000018850 0.000054130 9 1 0.000023459 0.000003585 -0.000038925 10 6 0.000029908 -0.000312475 -0.000695811 11 6 -0.000052545 -0.000121863 -0.000377538 12 1 0.000003681 0.000001294 0.000041383 13 1 0.000014888 0.000014797 0.000095813 14 1 -0.000004417 -0.000009676 -0.000029654 15 8 0.000125082 -0.000252044 -0.000733874 16 16 -0.001287927 0.000073189 0.000164101 17 8 0.000101258 0.000542431 0.001388243 18 1 -0.000016285 -0.000010543 -0.000036923 19 1 0.000014953 0.000002541 -0.000104333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388243 RMS 0.000338945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014992747 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.68281 # 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 2.933739 -1.089290 -0.242406 2 6 0 1.667710 -1.560616 0.113158 3 6 0 0.630231 -0.652409 0.367116 4 6 0 0.874903 0.733936 0.276405 5 6 0 2.145126 1.196824 -0.081300 6 6 0 3.172418 0.285538 -0.342877 7 1 0 -1.017049 -0.874916 1.738343 8 1 0 3.737492 -1.796223 -0.445157 9 1 0 1.487896 -2.631091 0.190143 10 6 0 -0.742323 -1.106139 0.689462 11 6 0 -0.278303 1.670479 0.506842 12 1 0 2.333716 2.266565 -0.164455 13 1 0 4.158981 0.646923 -0.628120 14 1 0 -0.059166 2.719825 0.223015 15 8 0 -1.355223 1.327942 -0.371401 16 16 0 -1.905306 -0.271581 -0.473562 17 8 0 -3.216404 -0.379883 0.159577 18 1 0 -0.636466 1.647816 1.553935 19 1 0 -0.879454 -2.198165 0.600341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433138 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 4.424708 3.212373 2.154832 2.881865 4.195540 8 H 1.089441 2.156670 3.409277 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421492 3.893400 10 C 3.792373 2.519312 1.481108 2.484333 3.772940 11 C 4.300571 3.792352 2.498152 1.503363 2.538360 12 H 3.409966 3.894606 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889837 3.407478 2.158012 14 H 4.866564 4.616963 3.444995 2.195242 2.696487 15 O 4.924921 4.209120 2.899866 2.397073 3.514797 16 S 4.913088 3.843474 2.698280 3.050094 4.326209 17 O 6.203959 5.025023 3.861858 4.241820 5.593750 18 H 4.844063 4.204652 2.881682 2.179792 3.258012 19 H 4.059589 2.670554 2.173224 3.432188 4.597681 6 7 8 9 10 6 C 0.000000 7 H 4.819726 0.000000 8 H 2.159513 5.312451 0.000000 9 H 3.410050 3.428677 2.482195 0.000000 10 C 4.281084 1.108643 4.672507 2.747485 0.000000 11 C 3.814127 2.922563 5.389892 4.660822 2.821040 12 H 2.158640 4.971636 4.307625 4.982789 4.643955 13 H 1.088701 5.891301 2.485979 4.306927 5.369546 14 H 4.085232 4.016954 5.937656 5.570168 3.914368 15 O 4.646176 3.068870 5.975081 4.906383 2.725037 16 S 5.109867 2.458768 5.845213 4.185882 1.844354 17 O 6.443003 2.752222 7.122387 5.215296 2.632357 18 H 4.467806 2.557934 5.915174 4.968087 2.888388 19 H 4.845214 1.750705 4.750875 2.441318 1.104205 11 12 13 14 15 11 C 0.000000 12 H 2.761993 0.000000 13 H 4.693112 2.483912 0.000000 14 H 1.108921 2.466062 4.776412 0.000000 15 O 1.431223 3.812101 5.562027 1.992594 0.000000 16 S 2.716602 4.950459 6.135399 3.583569 1.694551 17 O 3.599585 6.157314 7.488064 4.424971 2.581201 18 H 1.106886 3.486788 5.362785 1.803836 2.079867 19 H 3.916188 5.553664 5.915189 5.000187 3.688369 16 17 18 19 16 S 0.000000 17 O 1.459991 0.000000 18 H 3.066722 3.565372 0.000000 19 H 2.432563 2.993620 3.969881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453868 0.7051065 0.5791376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906620894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772604740096E-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=4.68D-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 0.000265108 0.000108573 0.000320542 2 6 0.000203835 0.000022250 -0.000237306 3 6 0.000042346 -0.000086988 -0.000442337 4 6 0.000029773 -0.000067234 -0.000189264 5 6 0.000093267 0.000023758 0.000307123 6 6 0.000253191 0.000137229 0.000587127 7 1 0.000018943 -0.000074642 -0.000069033 8 1 0.000025559 0.000017423 0.000047046 9 1 0.000021497 0.000004244 -0.000039107 10 6 0.000024674 -0.000295048 -0.000649442 11 6 -0.000058448 -0.000114810 -0.000362676 12 1 0.000002769 0.000000847 0.000042606 13 1 0.000011885 0.000013444 0.000090766 14 1 -0.000004856 -0.000009276 -0.000028634 15 8 0.000137127 -0.000259449 -0.000730081 16 16 -0.001201665 0.000050292 0.000172972 17 8 0.000138666 0.000534729 0.001314257 18 1 -0.000017823 -0.000009489 -0.000036789 19 1 0.000014154 0.000004146 -0.000097769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314257 RMS 0.000321318 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 = 0.015801574 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95206 # 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 2.939075 -1.087164 -0.236620 2 6 0 1.671008 -1.560480 0.108680 3 6 0 0.630838 -0.654048 0.358790 4 6 0 0.874921 0.732608 0.273085 5 6 0 2.147075 1.197595 -0.075338 6 6 0 3.177214 0.288171 -0.331731 7 1 0 -1.014118 -0.890665 1.728913 8 1 0 3.744923 -1.792827 -0.435392 9 1 0 1.491739 -2.631351 0.181383 10 6 0 -0.741438 -1.111639 0.677060 11 6 0 -0.279529 1.668394 0.499934 12 1 0 2.335025 2.267738 -0.154704 13 1 0 4.165487 0.651258 -0.608727 14 1 0 -0.060230 2.717774 0.216410 15 8 0 -1.353011 1.324350 -0.382019 16 16 0 -1.913164 -0.271249 -0.472810 17 8 0 -3.215883 -0.372267 0.179106 18 1 0 -0.640864 1.645792 1.545910 19 1 0 -0.876591 -2.203197 0.578299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798589 2.432906 1.410580 0.000000 5 C 2.423510 2.804903 2.432288 1.398566 0.000000 6 C 1.399036 2.424897 2.801540 2.421544 1.397847 7 H 4.419239 3.206822 2.153858 2.884948 4.196343 8 H 1.089431 2.156647 3.409555 3.888016 3.409601 9 H 2.157318 1.088204 2.163874 3.421271 3.893096 10 C 3.792307 2.518811 1.481158 2.485370 3.773881 11 C 4.300584 3.792532 2.498484 1.503300 2.537912 12 H 3.409832 3.894296 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890201 3.407644 2.158003 14 H 4.866069 4.616519 3.444855 2.195132 2.695971 15 O 4.925296 4.208054 2.898019 2.396456 3.515782 16 S 4.926026 3.853120 2.703709 3.055734 4.336016 17 O 6.210267 5.029762 3.861211 4.238427 5.593794 18 H 4.843804 4.206015 2.883703 2.179816 3.256061 19 H 4.058192 2.669060 2.172645 3.432186 4.597301 6 7 8 9 10 6 C 0.000000 7 H 4.816967 0.000000 8 H 2.159535 5.305336 0.000000 9 H 3.409944 3.421134 2.482009 0.000000 10 C 4.281701 1.108864 4.672152 2.746325 0.000000 11 C 3.813890 2.932370 5.389907 4.661188 2.823706 12 H 2.158543 4.973960 4.307527 4.982485 4.645067 13 H 1.088689 5.888158 2.486055 4.306823 5.370193 14 H 4.084663 4.027208 5.937133 5.569827 3.916714 15 O 4.647487 3.078502 5.975665 4.904854 2.725750 16 S 5.122968 2.457549 5.859227 4.194212 1.844288 17 O 6.447389 2.741971 7.130807 5.221606 2.630115 18 H 4.466139 2.570297 5.914794 4.970301 2.892827 19 H 4.844419 1.750876 4.749143 2.439230 1.104318 11 12 13 14 15 11 C 0.000000 12 H 2.761097 0.000000 13 H 4.692746 2.483896 0.000000 14 H 1.108908 2.465259 4.775775 0.000000 15 O 1.431283 3.813563 5.564016 1.992744 0.000000 16 S 2.716102 4.959310 6.149756 3.583664 1.693503 17 O 3.590182 6.155780 7.493525 4.416774 2.581407 18 H 1.106860 3.483507 5.360278 1.803843 2.080238 19 H 3.918142 5.553469 5.914346 5.001336 3.686838 16 17 18 19 16 S 0.000000 17 O 1.460231 0.000000 18 H 3.060887 3.545623 0.000000 19 H 2.431406 2.997323 3.975746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521419 0.7036755 0.5779800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614945427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774241081792E-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=9.32D-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=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-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=1.01D-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 0.000234567 0.000105215 0.000285066 2 6 0.000184941 0.000022930 -0.000234829 3 6 0.000036268 -0.000078673 -0.000409858 4 6 0.000025386 -0.000061281 -0.000164595 5 6 0.000080262 0.000024297 0.000309815 6 6 0.000226698 0.000129306 0.000556584 7 1 0.000017863 -0.000070593 -0.000066441 8 1 0.000022814 0.000016194 0.000041100 9 1 0.000019843 0.000004852 -0.000038816 10 6 0.000020050 -0.000279032 -0.000606695 11 6 -0.000062638 -0.000108081 -0.000348311 12 1 0.000001821 0.000000311 0.000043077 13 1 0.000009146 0.000012125 0.000085949 14 1 -0.000005166 -0.000008913 -0.000027774 15 8 0.000142678 -0.000263134 -0.000716540 16 16 -0.001120402 0.000032034 0.000180618 17 8 0.000171159 0.000525192 0.001239814 18 1 -0.000018679 -0.000008430 -0.000036468 19 1 0.000013390 0.000005682 -0.000091696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239814 RMS 0.000304281 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 = 0.016692819 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22130 # 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 2.944113 -1.085018 -0.231175 2 6 0 1.674132 -1.560306 0.104020 3 6 0 0.631383 -0.655646 0.350627 4 6 0 0.874866 0.731315 0.270029 5 6 0 2.148897 1.198393 -0.069038 6 6 0 3.181753 0.290818 -0.320573 7 1 0 -1.011261 -0.906419 1.719510 8 1 0 3.751929 -1.789419 -0.426343 9 1 0 1.495402 -2.631567 0.172253 10 6 0 -0.740593 -1.117132 0.664805 11 6 0 -0.280888 1.666339 0.492938 12 1 0 2.336233 2.268935 -0.144381 13 1 0 4.171662 0.655594 -0.589347 14 1 0 -0.061411 2.715721 0.209625 15 8 0 -1.350636 1.320536 -0.392980 16 16 0 -1.920849 -0.271031 -0.471978 17 8 0 -3.214894 -0.364383 0.198629 18 1 0 -0.645682 1.643934 1.537687 19 1 0 -0.873742 -2.208128 0.556391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423133 1.402338 0.000000 4 C 2.798581 2.432676 1.410475 0.000000 5 C 2.423350 2.804598 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801909 2.421689 1.397768 7 H 4.413847 3.201361 2.152906 2.888017 4.197110 8 H 1.089422 2.156622 3.409829 3.887998 3.409458 9 H 2.157158 1.088210 2.163935 3.421053 3.892798 10 C 3.792211 2.518289 1.481214 2.486426 3.774829 11 C 4.300573 3.792704 2.498820 1.503238 2.537448 12 H 3.409700 3.893991 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890563 3.407804 2.157993 14 H 4.865500 4.616023 3.444700 2.195024 2.695440 15 O 4.925214 4.206600 2.895970 2.395750 3.516615 16 S 4.938462 3.862369 2.708966 3.061257 4.345618 17 O 6.215900 5.034061 3.860283 4.234594 5.593225 18 H 4.843829 4.207623 2.885840 2.179884 3.254188 19 H 4.056802 2.667579 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 4.814217 0.000000 8 H 2.159554 5.298335 0.000000 9 H 3.409838 3.413723 2.481823 0.000000 10 C 4.282300 1.109083 4.671758 2.745140 0.000000 11 C 3.813626 2.942279 5.389894 4.661549 2.826408 12 H 2.158447 4.976211 4.307428 4.982186 4.646191 13 H 1.088678 5.885014 2.486128 4.306719 5.370819 14 H 4.084039 4.037557 5.936523 5.569430 3.919087 15 O 4.648453 3.088222 5.975709 4.902911 2.726406 16 S 5.135674 2.456357 5.872648 4.202134 1.844225 17 O 6.451043 2.731827 7.138484 5.227591 2.627950 18 H 4.464674 2.582829 5.914754 4.972782 2.897313 19 H 4.843639 1.751058 4.747412 2.437151 1.104424 11 12 13 14 15 11 C 0.000000 12 H 2.760184 0.000000 13 H 4.692350 2.483881 0.000000 14 H 1.108891 2.464474 4.775080 0.000000 15 O 1.431360 3.815005 5.565652 1.992931 0.000000 16 S 2.715500 4.968047 6.163692 3.583683 1.692474 17 O 3.580341 6.153620 7.498165 4.408131 2.581552 18 H 1.106832 3.480200 5.357975 1.803843 2.080630 19 H 3.920076 5.553297 5.913520 5.002441 3.685132 16 17 18 19 16 S 0.000000 17 O 1.460473 0.000000 18 H 3.054815 3.525233 0.000000 19 H 2.430292 3.001397 3.981624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585978 0.7023414 0.5769187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372190170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775789802157E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207991 0.000101468 0.000255027 2 6 0.000168636 0.000023358 -0.000229883 3 6 0.000030986 -0.000071491 -0.000380319 4 6 0.000021211 -0.000056175 -0.000144588 5 6 0.000067959 0.000023824 0.000307795 6 6 0.000202687 0.000121198 0.000526854 7 1 0.000016935 -0.000066824 -0.000064156 8 1 0.000020381 0.000015113 0.000036150 9 1 0.000018440 0.000005400 -0.000038092 10 6 0.000015918 -0.000264098 -0.000567195 11 6 -0.000065177 -0.000101545 -0.000334175 12 1 0.000000871 -0.000000278 0.000042880 13 1 0.000006630 0.000010832 0.000081311 14 1 -0.000005344 -0.000008565 -0.000027019 15 8 0.000142784 -0.000263238 -0.000694830 16 16 -0.001043747 0.000018103 0.000187046 17 8 0.000199139 0.000513073 0.001165170 18 1 -0.000018953 -0.000007375 -0.000035918 19 1 0.000012654 0.000007222 -0.000086057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165170 RMS 0.000287640 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 = 0.017693605 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.49056 # 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 2.948891 -1.082857 -0.226006 2 6 0 1.677112 -1.560101 0.099212 3 6 0 0.631870 -0.657212 0.342598 4 6 0 0.874731 0.730046 0.267181 5 6 0 2.150584 1.199205 -0.062461 6 6 0 3.186054 0.293470 -0.309402 7 1 0 -1.008460 -0.922214 1.710108 8 1 0 3.758575 -1.786003 -0.417881 9 1 0 1.498923 -2.631743 0.162823 10 6 0 -0.739781 -1.122630 0.652662 11 6 0 -0.282360 1.664317 0.485848 12 1 0 2.337322 2.270141 -0.133591 13 1 0 4.177526 0.659919 -0.569968 14 1 0 -0.062688 2.713663 0.202629 15 8 0 -1.348161 1.316532 -0.404188 16 16 0 -1.928369 -0.270906 -0.471068 17 8 0 -3.213449 -0.356251 0.218118 18 1 0 -0.650819 1.642258 1.529286 19 1 0 -0.870906 -2.212966 0.534556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423442 1.402489 0.000000 4 C 2.798569 2.432448 1.410374 0.000000 5 C 2.423189 2.804297 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802278 2.421830 1.397688 7 H 4.408510 3.195963 2.151973 2.891091 4.197854 8 H 1.089413 2.156596 3.410100 3.887978 3.409314 9 H 2.156998 1.088216 2.163995 3.420838 3.892502 10 C 3.792089 2.517749 1.481276 2.487500 3.775783 11 C 4.300544 3.792873 2.499166 1.503176 2.536965 12 H 3.409567 3.893690 3.421216 2.161407 1.089419 13 H 2.159890 3.410039 3.890925 3.407960 2.157982 14 H 4.864863 4.615480 3.444532 2.194916 2.694890 15 O 4.924781 4.204843 2.893765 2.394985 3.517352 16 S 4.950452 3.871270 2.714057 3.066641 4.355002 17 O 6.220903 5.037954 3.859087 4.230327 5.592050 18 H 4.844090 4.209450 2.888093 2.179986 3.252355 19 H 4.055422 2.666112 2.171533 3.432210 4.596602 6 7 8 9 10 6 C 0.000000 7 H 4.811471 0.000000 8 H 2.159573 5.291417 0.000000 9 H 3.409733 3.406398 2.481636 0.000000 10 C 4.282884 1.109300 4.671331 2.743932 0.000000 11 C 3.813337 2.952316 5.389860 4.661914 2.829158 12 H 2.158352 4.978414 4.307329 4.981891 4.647327 13 H 1.088667 5.881866 2.486199 4.306615 5.371427 14 H 4.083361 4.048033 5.935830 5.568983 3.921496 15 O 4.649166 3.098004 5.975338 4.900639 2.727008 16 S 5.148007 2.455191 5.885548 4.209714 1.844164 17 O 6.453996 2.721824 7.145474 5.233295 2.625871 18 H 4.463361 2.595596 5.914997 4.975509 2.901894 19 H 4.842873 1.751253 4.745685 2.435087 1.104525 11 12 13 14 15 11 C 0.000000 12 H 2.759250 0.000000 13 H 4.691924 2.483867 0.000000 14 H 1.108872 2.463697 4.774326 0.000000 15 O 1.431450 3.816461 5.567032 1.993149 0.000000 16 S 2.714797 4.976638 6.177230 3.583613 1.691471 17 O 3.570106 6.150828 7.502013 4.399080 2.581621 18 H 1.106802 3.476835 5.355817 1.803836 2.081034 19 H 3.922000 5.553143 5.912708 5.003506 3.683256 16 17 18 19 16 S 0.000000 17 O 1.460717 0.000000 18 H 3.048564 3.504322 0.000000 19 H 2.429219 3.005833 3.987566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647612 0.7010962 0.5759452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172785299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777252733162E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=2.23D-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 0.000184694 0.000097287 0.000229686 2 6 0.000154490 0.000023573 -0.000222743 3 6 0.000026401 -0.000065217 -0.000353240 4 6 0.000017399 -0.000051717 -0.000128509 5 6 0.000056424 0.000022510 0.000301691 6 6 0.000180858 0.000112948 0.000497710 7 1 0.000016135 -0.000063283 -0.000062184 8 1 0.000018199 0.000014136 0.000032053 9 1 0.000017239 0.000005879 -0.000036986 10 6 0.000012186 -0.000249960 -0.000530493 11 6 -0.000066179 -0.000095117 -0.000320027 12 1 -0.000000055 -0.000000893 0.000042099 13 1 0.000004302 0.000009558 0.000076809 14 1 -0.000005398 -0.000008220 -0.000026316 15 8 0.000138448 -0.000259991 -0.000666450 16 16 -0.000971257 0.000008024 0.000192311 17 8 0.000222915 0.000497997 0.001090493 18 1 -0.000018745 -0.000006336 -0.000035121 19 1 0.000011942 0.000008821 -0.000080784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090493 RMS 0.000271251 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 = 0.018833992 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75982 # 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 2.953445 -1.080685 -0.221053 2 6 0 1.679970 -1.559869 0.094291 3 6 0 0.632303 -0.658755 0.334675 4 6 0 0.874515 0.728793 0.264487 5 6 0 2.152135 1.200018 -0.055665 6 6 0 3.190134 0.296117 -0.298214 7 1 0 -1.005700 -0.938091 1.700678 8 1 0 3.764917 -1.782582 -0.409881 9 1 0 1.502338 -2.631880 0.153160 10 6 0 -0.739001 -1.128144 0.640594 11 6 0 -0.283928 1.662329 0.478660 12 1 0 2.338275 2.271340 -0.122429 13 1 0 4.183101 0.664223 -0.550578 14 1 0 -0.064042 2.711597 0.195399 15 8 0 -1.345644 1.312372 -0.415557 16 16 0 -1.935734 -0.270854 -0.470080 17 8 0 -3.211558 -0.347899 0.237553 18 1 0 -0.656185 1.640777 1.520727 19 1 0 -0.868082 -2.217719 0.512726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423749 1.402639 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803997 2.432549 1.398879 0.000000 6 C 1.399128 2.424735 2.802647 2.421968 1.397608 7 H 4.403204 3.190597 2.151057 2.894193 4.198592 8 H 1.089404 2.156570 3.410369 3.887955 3.409169 9 H 2.156838 1.088222 2.164054 3.420625 3.892209 10 C 3.791945 2.517192 1.481346 2.488595 3.776742 11 C 4.300501 3.793045 2.499528 1.503114 2.536461 12 H 3.409433 3.893391 3.421219 2.161423 1.089420 13 H 2.159941 3.410000 3.891287 3.408114 2.157971 14 H 4.864162 4.614892 3.444353 2.194807 2.694318 15 O 4.924096 4.202862 2.891446 2.394187 3.518040 16 S 4.962047 3.879870 2.718990 3.071869 4.364158 17 O 6.225316 5.041472 3.857633 4.225634 5.590280 18 H 4.844541 4.211469 2.890461 2.180114 3.250529 19 H 4.054053 2.664663 2.170997 3.432230 4.596271 6 7 8 9 10 6 C 0.000000 7 H 4.808727 0.000000 8 H 2.159591 5.284544 0.000000 9 H 3.409628 3.399115 2.481448 0.000000 10 C 4.283455 1.109516 4.670874 2.742702 0.000000 11 C 3.813027 2.962510 5.389811 4.662288 2.831970 12 H 2.158256 4.980595 4.307229 4.981597 4.648475 13 H 1.088657 5.878709 2.486268 4.306511 5.372016 14 H 4.082629 4.058671 5.935060 5.568490 3.923949 15 O 4.649712 3.107828 5.974663 4.898118 2.727560 16 S 5.159992 2.454049 5.897996 4.217014 1.844101 17 O 6.456273 2.711987 7.151831 5.238750 2.623883 18 H 4.462155 2.608659 5.915469 4.978459 2.906616 19 H 4.842119 1.751461 4.743967 2.433045 1.104621 11 12 13 14 15 11 C 0.000000 12 H 2.758287 0.000000 13 H 4.691470 2.483852 0.000000 14 H 1.108851 2.462919 4.773516 0.000000 15 O 1.431550 3.817958 5.568245 1.993390 0.000000 16 S 2.713995 4.985054 6.190395 3.583449 1.690498 17 O 3.559518 6.147410 7.505100 4.389664 2.581606 18 H 1.106772 3.473379 5.353751 1.803825 2.081442 19 H 3.923923 5.552999 5.911908 5.004532 3.681211 16 17 18 19 16 S 0.000000 17 O 1.460961 0.000000 18 H 3.042185 3.483002 0.000000 19 H 2.428182 3.010619 3.993615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706380 0.6999322 0.5750511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011375621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778630926534E-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 0.000164100 0.000092681 0.000208294 2 6 0.000142112 0.000023610 -0.000213687 3 6 0.000022428 -0.000059669 -0.000328175 4 6 0.000014067 -0.000047740 -0.000115654 5 6 0.000045688 0.000020533 0.000292106 6 6 0.000160946 0.000104593 0.000468966 7 1 0.000015445 -0.000059920 -0.000060514 8 1 0.000016218 0.000013228 0.000028676 9 1 0.000016197 0.000006286 -0.000035546 10 6 0.000008764 -0.000236379 -0.000496136 11 6 -0.000065811 -0.000088742 -0.000305672 12 1 -0.000000940 -0.000001508 0.000040817 13 1 0.000002133 0.000008302 0.000072406 14 1 -0.000005338 -0.000007869 -0.000025617 15 8 0.000130620 -0.000253703 -0.000632782 16 16 -0.000902495 0.000001249 0.000196479 17 8 0.000242762 0.000479855 0.001015915 18 1 -0.000018145 -0.000005327 -0.000034074 19 1 0.000011251 0.000010519 -0.000075801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015915 RMS 0.000255022 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 = 0.020148311 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02908 # 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 2.957808 -1.078510 -0.216259 2 6 0 1.682731 -1.559614 0.089289 3 6 0 0.632687 -0.660281 0.326829 4 6 0 0.874216 0.727546 0.261896 5 6 0 2.153547 1.200822 -0.048702 6 6 0 3.194009 0.298750 -0.287003 7 1 0 -1.002967 -0.954091 1.691187 8 1 0 3.771005 -1.779160 -0.402226 9 1 0 1.505676 -2.631982 0.143325 10 6 0 -0.738248 -1.133682 0.628562 11 6 0 -0.285572 1.660379 0.471369 12 1 0 2.339082 2.272520 -0.110982 13 1 0 4.188405 0.668496 -0.531163 14 1 0 -0.065454 2.709524 0.187915 15 8 0 -1.343134 1.308086 -0.427015 16 16 0 -1.942955 -0.270854 -0.469015 17 8 0 -3.209230 -0.339357 0.256921 18 1 0 -0.661698 1.639503 1.512029 19 1 0 -0.865269 -2.222389 0.490830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431993 1.410183 0.000000 5 C 2.422863 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803016 2.422106 1.397528 7 H 4.397904 3.185233 2.150154 2.897342 4.199339 8 H 1.089396 2.156543 3.410637 3.887932 3.409023 9 H 2.156678 1.088228 2.164113 3.420413 3.891915 10 C 3.791780 2.516619 1.481424 2.489709 3.777708 11 C 4.300449 3.793226 2.499911 1.503052 2.535936 12 H 3.409297 3.893091 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891649 3.408267 2.157959 14 H 4.863401 4.614262 3.444166 2.194696 2.693721 15 O 4.923247 4.200730 2.889052 2.393380 3.518722 16 S 4.973296 3.888214 2.723776 3.076928 4.373080 17 O 6.229173 5.044641 3.855931 4.220525 5.587927 18 H 4.845141 4.213654 2.892946 2.180259 3.248680 19 H 4.052696 2.663232 2.170473 3.432249 4.595946 6 7 8 9 10 6 C 0.000000 7 H 4.805981 0.000000 8 H 2.159608 5.277681 0.000000 9 H 3.409522 3.391825 2.481259 0.000000 10 C 4.284013 1.109730 4.670389 2.741451 0.000000 11 C 3.812696 2.972889 5.389751 4.662676 2.834855 12 H 2.158160 4.982783 4.307126 4.981303 4.649634 13 H 1.088646 5.875540 2.486336 4.306405 5.372590 14 H 4.081848 4.069500 5.934219 5.567954 3.926455 15 O 4.650165 3.117682 5.973786 4.895420 2.728068 16 S 5.171652 2.452930 5.910058 4.224091 1.844035 17 O 6.457902 2.702335 7.157596 5.243983 2.621987 18 H 4.461010 2.622078 5.916120 4.981610 2.911516 19 H 4.841374 1.751684 4.742260 2.431029 1.104712 11 12 13 14 15 11 C 0.000000 12 H 2.757292 0.000000 13 H 4.690989 2.483836 0.000000 14 H 1.108829 2.462134 4.772650 0.000000 15 O 1.431657 3.819519 5.569367 1.993648 0.000000 16 S 2.713098 4.993274 6.203211 3.583186 1.689556 17 O 3.548620 6.143372 7.507453 4.379927 2.581501 18 H 1.106743 3.469806 5.351727 1.803810 2.081846 19 H 3.925853 5.552860 5.911117 5.005520 3.679001 16 17 18 19 16 S 0.000000 17 O 1.461207 0.000000 18 H 3.035724 3.461373 0.000000 19 H 2.427180 3.015738 3.999812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762325 0.6988425 0.5742289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882960203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779924929678E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145677 0.000087646 0.000190175 2 6 0.000131197 0.000023489 -0.000203002 3 6 0.000018981 -0.000054667 -0.000304713 4 6 0.000011254 -0.000044116 -0.000105375 5 6 0.000035798 0.000018053 0.000279611 6 6 0.000142713 0.000096211 0.000440450 7 1 0.000014843 -0.000056687 -0.000059134 8 1 0.000014397 0.000012365 0.000025883 9 1 0.000015278 0.000006622 -0.000033829 10 6 0.000005602 -0.000223158 -0.000463665 11 6 -0.000064239 -0.000082400 -0.000290949 12 1 -0.000001766 -0.000002104 0.000039124 13 1 0.000000102 0.000007065 0.000068066 14 1 -0.000005180 -0.000007511 -0.000024882 15 8 0.000120169 -0.000244728 -0.000595094 16 16 -0.000837020 -0.000002781 0.000199581 17 8 0.000258860 0.000458718 0.000941584 18 1 -0.000017240 -0.000004360 -0.000032790 19 1 0.000010576 0.000012344 -0.000071039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941584 RMS 0.000238899 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 = 0.021673042 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29835 # 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 2.962006 -1.076337 -0.211569 2 6 0 1.685411 -1.559342 0.084233 3 6 0 0.633027 -0.661794 0.319037 4 6 0 0.873833 0.726300 0.259366 5 6 0 2.154820 1.201608 -0.041617 6 6 0 3.197694 0.301360 -0.275767 7 1 0 -1.000250 -0.970254 1.681603 8 1 0 3.776882 -1.775741 -0.394809 9 1 0 1.508962 -2.632051 0.133376 10 6 0 -0.737520 -1.139252 0.616527 11 6 0 -0.287278 1.658470 0.463971 12 1 0 2.339734 2.273670 -0.099328 13 1 0 4.193455 0.672729 -0.511713 14 1 0 -0.066904 2.707442 0.180161 15 8 0 -1.340675 1.303705 -0.438499 16 16 0 -1.950046 -0.270887 -0.467874 17 8 0 -3.206472 -0.330656 0.276214 18 1 0 -0.667286 1.638444 1.503208 19 1 0 -0.862464 -2.226978 0.468799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424362 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399084 0.000000 6 C 1.399185 2.424626 2.803386 2.422245 1.397447 7 H 4.392588 3.179842 2.149262 2.900560 4.200112 8 H 1.089388 2.156516 3.410905 3.887910 3.408876 9 H 2.156518 1.088234 2.164172 3.420202 3.891619 10 C 3.791595 2.516030 1.481508 2.490845 3.778678 11 C 4.300392 3.793418 2.500319 1.502991 2.535386 12 H 3.409159 3.892790 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892011 3.408419 2.157947 14 H 4.862585 4.613595 3.443972 2.194580 2.693098 15 O 4.922312 4.198510 2.886616 2.392584 3.519435 16 S 4.984244 3.896342 2.728425 3.081810 4.381764 17 O 6.232503 5.047479 3.853991 4.215013 5.585007 18 H 4.845850 4.215983 2.895544 2.180413 3.246782 19 H 4.051351 2.661822 2.169959 3.432265 4.595621 6 7 8 9 10 6 C 0.000000 7 H 4.803232 0.000000 8 H 2.159624 5.270796 0.000000 9 H 3.409415 3.384482 2.481070 0.000000 10 C 4.284560 1.109943 4.669876 2.740176 0.000000 11 C 3.812347 2.983480 5.389685 4.663083 2.837823 12 H 2.158063 4.985003 4.307021 4.981007 4.650804 13 H 1.088635 5.872360 2.486404 4.306299 5.373148 14 H 4.081017 4.080553 5.933313 5.567380 3.929020 15 O 4.650588 3.127557 5.972795 4.892611 2.728538 16 S 5.183010 2.451831 5.921792 4.230996 1.843963 17 O 6.458906 2.692883 7.162805 5.249013 2.620184 18 H 4.459890 2.635905 5.916905 4.984940 2.916630 19 H 4.840635 1.751922 4.740566 2.429044 1.104799 11 12 13 14 15 11 C 0.000000 12 H 2.756259 0.000000 13 H 4.690481 2.483819 0.000000 14 H 1.108808 2.461337 4.771730 0.000000 15 O 1.431767 3.821162 5.570466 1.993918 0.000000 16 S 2.712112 5.001280 6.215701 3.582822 1.688649 17 O 3.537453 6.138725 7.509097 4.369915 2.581308 18 H 1.106716 3.466094 5.349703 1.803793 2.082242 19 H 3.927795 5.552718 5.910332 5.006469 3.676629 16 17 18 19 16 S 0.000000 17 O 1.461454 0.000000 18 H 3.029221 3.439526 0.000000 19 H 2.426207 3.021175 4.006193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815469 0.6978208 0.5734714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782960735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781135007980E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-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 0.000129031 0.000082238 0.000174660 2 6 0.000121423 0.000023242 -0.000190987 3 6 0.000015989 -0.000050103 -0.000282498 4 6 0.000009026 -0.000040722 -0.000097089 5 6 0.000026728 0.000015222 0.000264769 6 6 0.000125962 0.000087841 0.000412036 7 1 0.000014313 -0.000053540 -0.000058022 8 1 0.000012701 0.000011525 0.000023568 9 1 0.000014450 0.000006885 -0.000031874 10 6 0.000002655 -0.000210151 -0.000432644 11 6 -0.000061659 -0.000076086 -0.000275742 12 1 -0.000002522 -0.000002667 0.000037086 13 1 -0.000001804 0.000005850 0.000063769 14 1 -0.000004938 -0.000007145 -0.000024079 15 8 0.000107902 -0.000233458 -0.000554504 16 16 -0.000774437 -0.000004597 0.000201615 17 8 0.000271368 0.000434792 0.000867657 18 1 -0.000016108 -0.000003445 -0.000031293 19 1 0.000009918 0.000014316 -0.000066428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867657 RMS 0.000222861 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 = 0.023454646 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56761 # 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 2.966063 -1.074170 -0.206937 2 6 0 1.688029 -1.559055 0.079152 3 6 0 0.633326 -0.663300 0.311276 4 6 0 0.873368 0.725051 0.256856 5 6 0 2.155954 1.202368 -0.034453 6 6 0 3.201200 0.303940 -0.264499 7 1 0 -0.997541 -0.986618 1.671892 8 1 0 3.782584 -1.772330 -0.387534 9 1 0 1.512218 -2.632090 0.123364 10 6 0 -0.736813 -1.144861 0.604453 11 6 0 -0.289029 1.656605 0.456465 12 1 0 2.340225 2.274781 -0.087539 13 1 0 4.198265 0.676914 -0.492217 14 1 0 -0.068375 2.705353 0.172128 15 8 0 -1.338303 1.299259 -0.449959 16 16 0 -1.957015 -0.270936 -0.466657 17 8 0 -3.203293 -0.321829 0.295427 18 1 0 -0.672890 1.637608 1.494280 19 1 0 -0.859667 -2.231483 0.446566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431541 1.410000 0.000000 5 C 2.422530 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803756 2.422385 1.397366 7 H 4.387234 3.174396 2.148380 2.903866 4.200929 8 H 1.089380 2.156489 3.411174 3.887890 3.408727 9 H 2.156358 1.088240 2.164230 3.419992 3.891319 10 C 3.791391 2.515424 1.481599 2.492003 3.779655 11 C 4.300333 3.793625 2.500756 1.502931 2.534812 12 H 3.409018 3.892486 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892373 3.408573 2.157935 14 H 4.861719 4.612893 3.443773 2.194460 2.692449 15 O 4.921361 4.196260 2.884170 2.391818 3.520209 16 S 4.994931 3.904292 2.732946 3.086507 4.390209 17 O 6.235330 5.050003 3.851818 4.209110 5.581534 18 H 4.846634 4.218433 2.898254 2.180571 3.244814 19 H 4.050019 2.660433 2.169453 3.432272 4.595289 6 7 8 9 10 6 C 0.000000 7 H 4.800477 0.000000 8 H 2.159640 5.263855 0.000000 9 H 3.409306 3.377041 2.480880 0.000000 10 C 4.285097 1.110156 4.669337 2.738875 0.000000 11 C 3.811980 2.994308 5.389616 4.663512 2.840884 12 H 2.157964 4.987284 4.306914 4.980708 4.651985 13 H 1.088625 5.869166 2.486473 4.306193 5.373691 14 H 4.080141 4.091857 5.932349 5.566772 3.931649 15 O 4.651037 3.137452 5.971770 4.889752 2.728973 16 S 5.194086 2.450751 5.933248 4.237776 1.843885 17 O 6.459306 2.683644 7.167487 5.253851 2.618473 18 H 4.458761 2.650190 5.917782 4.988429 2.921988 19 H 4.839899 1.752176 4.738886 2.427094 1.104884 11 12 13 14 15 11 C 0.000000 12 H 2.755187 0.000000 13 H 4.689947 2.483800 0.000000 14 H 1.108787 2.460523 4.770759 0.000000 15 O 1.431879 3.822899 5.571597 1.994194 0.000000 16 S 2.711041 5.009059 6.227885 3.582360 1.687778 17 O 3.526056 6.133485 7.510056 4.359673 2.581029 18 H 1.106694 3.462225 5.347640 1.803776 2.082623 19 H 3.929752 5.552566 5.909549 5.007376 3.674096 16 17 18 19 16 S 0.000000 17 O 1.461701 0.000000 18 H 3.022712 3.417541 0.000000 19 H 2.425260 3.026913 4.012786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865816 0.6968620 0.5727726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707262147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782261317765E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.72D-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 0.000113809 0.000076499 0.000161167 2 6 0.000112562 0.000022887 -0.000177912 3 6 0.000013380 -0.000045864 -0.000261228 4 6 0.000007379 -0.000037479 -0.000090258 5 6 0.000018504 0.000012175 0.000248075 6 6 0.000110520 0.000079564 0.000383650 7 1 0.000013840 -0.000050436 -0.000057155 8 1 0.000011099 0.000010701 0.000021625 9 1 0.000013687 0.000007079 -0.000029739 10 6 -0.000000124 -0.000197237 -0.000402705 11 6 -0.000058260 -0.000069814 -0.000259986 12 1 -0.000003199 -0.000003184 0.000034778 13 1 -0.000003595 0.000004662 0.000059490 14 1 -0.000004632 -0.000006772 -0.000023184 15 8 0.000094520 -0.000220301 -0.000512008 16 16 -0.000714423 -0.000004726 0.000202652 17 8 0.000280472 0.000408396 0.000794257 18 1 -0.000014813 -0.000002594 -0.000029615 19 1 0.000009273 0.000016444 -0.000061904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794257 RMS 0.000206915 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 = 0.025556869 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83688 # 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 2.969998 -1.072017 -0.202318 2 6 0 1.690596 -1.558758 0.074070 3 6 0 0.633587 -0.664801 0.303527 4 6 0 0.872821 0.723795 0.254335 5 6 0 2.156951 1.203094 -0.027247 6 6 0 3.204538 0.306483 -0.253199 7 1 0 -0.994832 -1.003218 1.662021 8 1 0 3.788140 -1.768935 -0.380312 9 1 0 1.515460 -2.632102 0.113339 10 6 0 -0.736127 -1.150513 0.592306 11 6 0 -0.290812 1.654787 0.448849 12 1 0 2.340551 2.275845 -0.075678 13 1 0 4.202847 0.681041 -0.472670 14 1 0 -0.069851 2.703260 0.163809 15 8 0 -1.336051 1.294773 -0.461350 16 16 0 -1.963872 -0.270986 -0.465363 17 8 0 -3.199697 -0.312908 0.314557 18 1 0 -0.678454 1.636998 1.485260 19 1 0 -0.856877 -2.235899 0.424067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409911 0.000000 5 C 2.422360 2.802781 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804126 2.422529 1.397285 7 H 4.381823 3.168870 2.147506 2.907281 4.201806 8 H 1.089372 2.156462 3.411444 3.887873 3.408576 9 H 2.156197 1.088247 2.164288 3.419781 3.891016 10 C 3.791168 2.514799 1.481697 2.493184 3.780637 11 C 4.300275 3.793851 2.501224 1.502872 2.534213 12 H 3.408874 3.892177 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892735 3.408729 2.157923 14 H 4.860807 4.612160 3.443570 2.194335 2.691773 15 O 4.920452 4.194032 2.881743 2.391095 3.521066 16 S 5.005389 3.912095 2.737349 3.091017 4.398414 17 O 6.237672 5.052222 3.849419 4.202831 5.577524 18 H 4.847462 4.220985 2.901073 2.180728 3.242757 19 H 4.048698 2.659067 2.168955 3.432266 4.594945 6 7 8 9 10 6 C 0.000000 7 H 4.797718 0.000000 8 H 2.159655 5.256830 0.000000 9 H 3.409196 3.369457 2.480689 0.000000 10 C 4.285622 1.110367 4.668771 2.737546 0.000000 11 C 3.811597 3.005399 5.389548 4.663968 2.844045 12 H 2.157863 4.989652 4.306804 4.980406 4.653179 13 H 1.088614 5.865961 2.486542 4.306085 5.374219 14 H 4.079223 4.103439 5.931331 5.566133 3.934348 15 O 4.651558 3.147364 5.970779 4.886894 2.729382 16 S 5.204897 2.449688 5.944470 4.244469 1.843798 17 O 6.459120 2.674625 7.171661 5.258503 2.616850 18 H 4.457594 2.664974 5.918716 4.992058 2.927612 19 H 4.839163 1.752445 4.737221 2.425183 1.104965 11 12 13 14 15 11 C 0.000000 12 H 2.754072 0.000000 13 H 4.689387 2.483778 0.000000 14 H 1.108768 2.459690 4.769740 0.000000 15 O 1.431989 3.824740 5.572807 1.994472 0.000000 16 S 2.709892 5.016599 6.239779 3.581803 1.686944 17 O 3.514466 6.127665 7.510348 4.349245 2.580669 18 H 1.106676 3.458185 5.345507 1.803758 2.082988 19 H 3.931727 5.552398 5.908763 5.008236 3.671405 16 17 18 19 16 S 0.000000 17 O 1.461949 0.000000 18 H 3.016229 3.395490 0.000000 19 H 2.424336 3.032934 4.019614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913350 0.6959614 0.5721271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652237159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783304034488E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=5.87D-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 0.000099760 0.000070514 0.000149181 2 6 0.000104363 0.000022456 -0.000164047 3 6 0.000011100 -0.000041908 -0.000240637 4 6 0.000006313 -0.000034301 -0.000084450 5 6 0.000011106 0.000009033 0.000230027 6 6 0.000096257 0.000071416 0.000355232 7 1 0.000013414 -0.000047349 -0.000056509 8 1 0.000009570 0.000009885 0.000019958 9 1 0.000012967 0.000007207 -0.000027470 10 6 -0.000002760 -0.000184318 -0.000373521 11 6 -0.000054229 -0.000063614 -0.000243663 12 1 -0.000003792 -0.000003649 0.000032264 13 1 -0.000005281 0.000003509 0.000055210 14 1 -0.000004279 -0.000006395 -0.000022181 15 8 0.000080648 -0.000205651 -0.000468447 16 16 -0.000656664 -0.000003663 0.000202688 17 8 0.000286281 0.000379912 0.000721565 18 1 -0.000013414 -0.000001817 -0.000027789 19 1 0.000008639 0.000018732 -0.000057410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721565 RMS 0.000191082 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 = 0.028059929 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10615 # 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 2.973826 -1.069883 -0.197675 2 6 0 1.693124 -1.558453 0.069013 3 6 0 0.633814 -0.666298 0.295776 4 6 0 0.872195 0.722529 0.251774 5 6 0 2.157812 1.203783 -0.020030 6 6 0 3.207716 0.308983 -0.241864 7 1 0 -0.992118 -1.020087 1.651959 8 1 0 3.793572 -1.765561 -0.373069 9 1 0 1.518703 -2.632089 0.103345 10 6 0 -0.735458 -1.156211 0.580055 11 6 0 -0.292616 1.653020 0.441123 12 1 0 2.340710 2.276856 -0.063800 13 1 0 4.207209 0.685103 -0.453069 14 1 0 -0.071316 2.701163 0.155201 15 8 0 -1.333942 1.290274 -0.472637 16 16 0 -1.970627 -0.271023 -0.463994 17 8 0 -3.195690 -0.303927 0.333603 18 1 0 -0.683936 1.636621 1.476160 19 1 0 -0.854094 -2.240220 0.401245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425290 1.403389 0.000000 4 C 2.798499 2.431091 1.409823 0.000000 5 C 2.422188 2.802465 2.433003 1.399391 0.000000 6 C 1.399260 2.424449 2.804497 2.422676 1.397203 7 H 4.376338 3.163239 2.146638 2.910823 4.202761 8 H 1.089364 2.156435 3.411715 3.887861 3.408424 9 H 2.156035 1.088254 2.164346 3.419571 3.890706 10 C 3.790924 2.514155 1.481802 2.494390 3.781625 11 C 4.300222 3.794099 2.501726 1.502814 2.533589 12 H 3.408727 3.891863 3.421248 2.161494 1.089428 13 H 2.160192 3.409799 3.893096 3.408889 2.157911 14 H 4.859855 4.611399 3.443364 2.194204 2.691071 15 O 4.919635 4.191868 2.879357 2.390428 3.522028 16 S 5.015648 3.919776 2.741643 3.095336 4.406378 17 O 6.239541 5.054142 3.846797 4.196188 5.572991 18 H 4.848310 4.223621 2.903999 2.180878 3.240596 19 H 4.047390 2.657725 2.168461 3.432243 4.594584 6 7 8 9 10 6 C 0.000000 7 H 4.794956 0.000000 8 H 2.159670 5.249695 0.000000 9 H 3.409082 3.361692 2.480499 0.000000 10 C 4.286137 1.110577 4.668176 2.736185 0.000000 11 C 3.811198 3.016774 5.389484 4.664454 2.847313 12 H 2.157760 4.992134 4.306691 4.980098 4.654386 13 H 1.088604 5.862747 2.486614 4.305975 5.374731 14 H 4.078264 4.115320 5.930266 5.565467 3.937120 15 O 4.652188 3.157296 5.969878 4.884083 2.729768 16 S 5.215457 2.448640 5.955494 4.251109 1.843702 17 O 6.458362 2.665836 7.175343 5.262971 2.615314 18 H 4.456365 2.680294 5.919676 4.995811 2.933525 19 H 4.838422 1.752730 4.735574 2.423318 1.105044 11 12 13 14 15 11 C 0.000000 12 H 2.752912 0.000000 13 H 4.688802 2.483753 0.000000 14 H 1.108750 2.458834 4.768675 0.000000 15 O 1.432097 3.826690 5.574134 1.994746 0.000000 16 S 2.708671 5.023890 6.251396 3.581155 1.686147 17 O 3.502719 6.121282 7.509990 4.338675 2.580234 18 H 1.106663 3.453963 5.343277 1.803742 2.083333 19 H 3.933721 5.552207 5.907973 5.009045 3.668557 16 17 18 19 16 S 0.000000 17 O 1.462198 0.000000 18 H 3.009797 3.373436 0.000000 19 H 2.423431 3.039224 4.026697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958040 0.6951154 0.5715302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614736193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784263442209E-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=6.17D-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 0.000086633 0.000064321 0.000138234 2 6 0.000096714 0.000021954 -0.000149662 3 6 0.000009105 -0.000038132 -0.000220551 4 6 0.000005782 -0.000031170 -0.000079270 5 6 0.000004558 0.000005881 0.000211035 6 6 0.000083042 0.000063512 0.000326778 7 1 0.000013025 -0.000044232 -0.000056059 8 1 0.000008098 0.000009072 0.000018491 9 1 0.000012272 0.000007274 -0.000025102 10 6 -0.000005313 -0.000171389 -0.000344798 11 6 -0.000049707 -0.000057505 -0.000226751 12 1 -0.000004294 -0.000004056 0.000029598 13 1 -0.000006854 0.000002395 0.000050936 14 1 -0.000003898 -0.000006018 -0.000021064 15 8 0.000066783 -0.000189946 -0.000424581 16 16 -0.000600974 -0.000001785 0.000201816 17 8 0.000288973 0.000349761 0.000649697 18 1 -0.000011969 -0.000001119 -0.000025846 19 1 0.000008024 0.000021180 -0.000052899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649697 RMS 0.000175403 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 = 0.031067870 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37542 # 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 2.977558 -1.067772 -0.192974 2 6 0 1.695621 -1.558143 0.064000 3 6 0 0.634009 -0.667792 0.288009 4 6 0 0.871491 0.721252 0.249150 5 6 0 2.158538 1.204429 -0.012832 6 6 0 3.210741 0.311434 -0.230496 7 1 0 -0.989395 -1.037252 1.641675 8 1 0 3.798898 -1.762215 -0.365739 9 1 0 1.521954 -2.632055 0.093424 10 6 0 -0.734807 -1.161956 0.567672 11 6 0 -0.294430 1.651308 0.433289 12 1 0 2.340701 2.277809 -0.051956 13 1 0 4.211357 0.689093 -0.433416 14 1 0 -0.072758 2.699066 0.146306 15 8 0 -1.331999 1.285784 -0.483793 16 16 0 -1.977286 -0.271035 -0.462549 17 8 0 -3.191276 -0.294915 0.352563 18 1 0 -0.689299 1.636478 1.466994 19 1 0 -0.851316 -2.244435 0.378045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403541 0.000000 4 C 2.798500 2.430867 1.409734 0.000000 5 C 2.422012 2.802143 2.433086 1.399495 0.000000 6 C 1.399283 2.424384 2.804866 2.422829 1.397121 7 H 4.370765 3.157483 2.145776 2.914509 4.203810 8 H 1.089357 2.156408 3.411990 3.887854 3.408270 9 H 2.155872 1.088261 2.164403 3.419360 3.890391 10 C 3.790661 2.513490 1.481914 2.495621 3.782620 11 C 4.300175 3.794371 2.502264 1.502758 2.532938 12 H 3.408576 3.891543 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893457 3.409052 2.157898 14 H 4.858868 4.610614 3.443156 2.194066 2.690343 15 O 4.918951 4.189807 2.877033 2.389826 3.523105 16 S 5.025728 3.927359 2.745836 3.099464 4.414101 17 O 6.240948 5.055767 3.843958 4.189197 5.567950 18 H 4.849155 4.226327 2.907028 2.181020 3.238322 19 H 4.046093 2.656408 2.167971 3.432197 4.594199 6 7 8 9 10 6 C 0.000000 7 H 4.792194 0.000000 8 H 2.159686 5.242427 0.000000 9 H 3.408966 3.353708 2.480308 0.000000 10 C 4.286642 1.110787 4.667553 2.734790 0.000000 11 C 3.810786 3.028453 5.389427 4.664971 2.850692 12 H 2.157655 4.994753 4.306576 4.979784 4.655607 13 H 1.088593 5.859530 2.486687 4.305864 5.375230 14 H 4.077269 4.127520 5.929160 5.564777 3.939968 15 O 4.652956 3.167252 5.969115 4.881361 2.730137 16 S 5.225777 2.447606 5.966347 4.257723 1.843597 17 O 6.457046 2.657283 7.178542 5.267250 2.613862 18 H 4.455056 2.696184 5.920637 4.999671 2.939742 19 H 4.837674 1.753031 4.733946 2.421501 1.105121 11 12 13 14 15 11 C 0.000000 12 H 2.751705 0.000000 13 H 4.688192 2.483724 0.000000 14 H 1.108735 2.457956 4.767568 0.000000 15 O 1.432200 3.828749 5.575605 1.995013 0.000000 16 S 2.707385 5.030925 6.262747 3.580423 1.685387 17 O 3.490848 6.114354 7.508995 4.328004 2.579731 18 H 1.106656 3.449553 5.340929 1.803727 2.083656 19 H 3.935732 5.551987 5.907174 5.009796 3.665551 16 17 18 19 16 S 0.000000 17 O 1.462446 0.000000 18 H 3.003440 3.351437 0.000000 19 H 2.422543 3.045766 4.034048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999841 0.6943211 0.5709782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592065303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785139995131E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-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 0.000074278 0.000058011 0.000127942 2 6 0.000089451 0.000021405 -0.000134978 3 6 0.000007354 -0.000034534 -0.000200801 4 6 0.000005745 -0.000028036 -0.000074389 5 6 -0.000001164 0.000002807 0.000191462 6 6 0.000070807 0.000055874 0.000298322 7 1 0.000012667 -0.000041068 -0.000055792 8 1 0.000006663 0.000008272 0.000017144 9 1 0.000011589 0.000007289 -0.000022682 10 6 -0.000007755 -0.000158406 -0.000316312 11 6 -0.000044869 -0.000051535 -0.000209334 12 1 -0.000004705 -0.000004401 0.000026854 13 1 -0.000008324 0.000001331 0.000046663 14 1 -0.000003501 -0.000005648 -0.000019826 15 8 0.000053368 -0.000173503 -0.000380977 16 16 -0.000547194 0.000000459 0.000199997 17 8 0.000288676 0.000318404 0.000578854 18 1 -0.000010508 -0.000000509 -0.000023826 19 1 0.000007420 0.000023789 -0.000048320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578854 RMS 0.000159923 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 = 0.034723627 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64469 # 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 2.981202 -1.065691 -0.188189 2 6 0 1.698092 -1.557832 0.059053 3 6 0 0.634174 -0.669282 0.280218 4 6 0 0.870713 0.719965 0.246445 5 6 0 2.159133 1.205030 -0.005678 6 6 0 3.213616 0.313832 -0.219097 7 1 0 -0.986663 -1.054740 1.631139 8 1 0 3.804130 -1.758904 -0.358268 9 1 0 1.525222 -2.632002 0.083612 10 6 0 -0.734172 -1.167748 0.555133 11 6 0 -0.296244 1.649655 0.425351 12 1 0 2.340525 2.278702 -0.040188 13 1 0 4.215296 0.693004 -0.413714 14 1 0 -0.074163 2.696971 0.137126 15 8 0 -1.330236 1.281322 -0.494794 16 16 0 -1.983854 -0.271011 -0.461026 17 8 0 -3.186459 -0.285904 0.371437 18 1 0 -0.694512 1.636573 1.457773 19 1 0 -0.848542 -2.248533 0.354421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425920 1.403694 0.000000 4 C 2.798507 2.430644 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805236 2.422987 1.397038 7 H 4.365092 3.151582 2.144919 2.918356 4.204969 8 H 1.089350 2.156382 3.412267 3.887854 3.408114 9 H 2.155709 1.088268 2.164460 3.419148 3.890068 10 C 3.790376 2.512802 1.482031 2.496878 3.783622 11 C 4.300138 3.794670 2.502840 1.502703 2.532262 12 H 3.408421 3.891216 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893816 3.409219 2.157886 14 H 4.857851 4.609809 3.442946 2.193923 2.689590 15 O 4.918433 4.187878 2.874789 2.389296 3.524309 16 S 5.035647 3.934860 2.749934 3.103402 4.421582 17 O 6.241898 5.057097 3.840903 4.181870 5.562414 18 H 4.849979 4.229089 2.910156 2.181150 3.235924 19 H 4.044809 2.655119 2.167484 3.432124 4.593787 6 7 8 9 10 6 C 0.000000 7 H 4.789437 0.000000 8 H 2.159702 5.235006 0.000000 9 H 3.408847 3.345470 2.480116 0.000000 10 C 4.287136 1.110995 4.666900 2.733356 0.000000 11 C 3.810361 3.040453 5.389378 4.665523 2.854187 12 H 2.157547 4.997535 4.306458 4.979463 4.656843 13 H 1.088582 5.856314 2.486762 4.305751 5.375714 14 H 4.076241 4.140057 5.928019 5.564068 3.942892 15 O 4.653884 3.177235 5.968529 4.878760 2.730492 16 S 5.235864 2.446585 5.977052 4.264332 1.843481 17 O 6.455181 2.648973 7.181263 5.271334 2.612490 18 H 4.453650 2.712669 5.921575 5.003625 2.946276 19 H 4.836917 1.753347 4.732338 2.419741 1.105198 11 12 13 14 15 11 C 0.000000 12 H 2.750451 0.000000 13 H 4.687558 2.483692 0.000000 14 H 1.108723 2.457053 4.766421 0.000000 15 O 1.432298 3.830917 5.577242 1.995271 0.000000 16 S 2.706040 5.037698 6.273837 3.579613 1.684665 17 O 3.478885 6.106897 7.507377 4.317271 2.579170 18 H 1.106655 3.444948 5.338446 1.803715 2.083955 19 H 3.937757 5.551732 5.906364 5.010478 3.662386 16 17 18 19 16 S 0.000000 17 O 1.462694 0.000000 18 H 2.997177 3.329541 0.000000 19 H 2.421669 3.052549 4.041677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038696 0.6935760 0.5704680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581973499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785934355525E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000062589 0.000051662 0.000118008 2 6 0.000082474 0.000020831 -0.000120246 3 6 0.000005791 -0.000031085 -0.000181295 4 6 0.000006166 -0.000024897 -0.000069584 5 6 -0.000006074 -0.000000115 0.000171669 6 6 0.000059478 0.000048557 0.000269902 7 1 0.000012334 -0.000037834 -0.000055681 8 1 0.000005261 0.000007486 0.000015868 9 1 0.000010906 0.000007251 -0.000020251 10 6 -0.000010096 -0.000145386 -0.000287853 11 6 -0.000039849 -0.000045744 -0.000191459 12 1 -0.000005024 -0.000004688 0.000024079 13 1 -0.000009684 0.000000320 0.000042391 14 1 -0.000003103 -0.000005288 -0.000018473 15 8 0.000040749 -0.000156678 -0.000338146 16 16 -0.000495163 0.000002761 0.000197234 17 8 0.000285479 0.000286290 0.000509234 18 1 -0.000009068 0.000000012 -0.000021755 19 1 0.000006833 0.000026546 -0.000043642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509234 RMS 0.000144695 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 = 0.039207425 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91395 # 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 2.984764 -1.063645 -0.183296 2 6 0 1.700542 -1.557521 0.054189 3 6 0 0.634311 -0.670769 0.272398 4 6 0 0.869863 0.718667 0.243646 5 6 0 2.159598 1.205583 0.001413 6 6 0 3.216345 0.316170 -0.207669 7 1 0 -0.983922 -1.072570 1.620324 8 1 0 3.809275 -1.755637 -0.350611 9 1 0 1.528510 -2.631932 0.073943 10 6 0 -0.733553 -1.173585 0.542417 11 6 0 -0.298050 1.648064 0.417310 12 1 0 2.340185 2.279532 -0.028534 13 1 0 4.219030 0.696831 -0.393973 14 1 0 -0.075523 2.694884 0.127665 15 8 0 -1.328668 1.276909 -0.505624 16 16 0 -1.990336 -0.270944 -0.459427 17 8 0 -3.181242 -0.276922 0.390222 18 1 0 -0.699552 1.636907 1.448508 19 1 0 -0.845774 -2.252499 0.330333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426240 1.403850 0.000000 4 C 2.798521 2.430422 1.409554 0.000000 5 C 2.421654 2.801474 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805604 2.423152 1.396955 7 H 4.359311 3.145521 2.144068 2.922378 4.206254 8 H 1.089342 2.156355 3.412547 3.887861 3.407958 9 H 2.155544 1.088276 2.164518 3.418936 3.889737 10 C 3.790069 2.512089 1.482155 2.498164 3.784633 11 C 4.300112 3.794997 2.503454 1.502651 2.531560 12 H 3.408264 3.890881 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894174 3.409392 2.157873 14 H 4.856808 4.608985 3.442735 2.193773 2.688814 15 O 4.918107 4.186107 2.872638 2.388844 3.525645 16 S 5.045418 3.942292 2.753942 3.107149 4.428821 17 O 6.242393 5.058128 3.837634 4.174222 5.556398 18 H 4.850768 4.231896 2.913381 2.181266 3.233398 19 H 4.043539 2.653861 2.166997 3.432018 4.593341 6 7 8 9 10 6 C 0.000000 7 H 4.786690 0.000000 8 H 2.159718 5.227419 0.000000 9 H 3.408724 3.336947 2.479925 0.000000 10 C 4.287621 1.111203 4.666216 2.731881 0.000000 11 C 3.809923 3.052788 5.389342 4.666111 2.857799 12 H 2.157437 5.000500 4.306337 4.979136 4.658096 13 H 1.088572 5.853108 2.486841 4.305636 5.376184 14 H 4.075183 4.152942 5.926848 5.563342 3.945893 15 O 4.654990 3.187249 5.968150 4.876310 2.730837 16 S 5.245723 2.445576 5.987624 4.270951 1.843355 17 O 6.452778 2.640913 7.183506 5.275212 2.611197 18 H 4.452136 2.729772 5.922474 5.007661 2.953137 19 H 4.836147 1.753680 4.730755 2.418043 1.105273 11 12 13 14 15 11 C 0.000000 12 H 2.749147 0.000000 13 H 4.686900 2.483656 0.000000 14 H 1.108713 2.456126 4.765238 0.000000 15 O 1.432388 3.833190 5.579059 1.995515 0.000000 16 S 2.704642 5.044205 6.284671 3.578731 1.683979 17 O 3.466857 6.098931 7.505143 4.306513 2.578558 18 H 1.106661 3.440148 5.335815 1.803705 2.084230 19 H 3.939791 5.551434 5.905540 5.011083 3.659061 16 17 18 19 16 S 0.000000 17 O 1.462941 0.000000 18 H 2.991025 3.307793 0.000000 19 H 2.420806 3.059558 4.049589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074545 0.6928787 0.5699972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582605090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786647415318E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000051488 0.000045345 0.000108160 2 6 0.000075701 0.000020247 -0.000105670 3 6 0.000004396 -0.000027790 -0.000161976 4 6 0.000006996 -0.000021735 -0.000064667 5 6 -0.000010204 -0.000002841 0.000151956 6 6 0.000049014 0.000041610 0.000241601 7 1 0.000012022 -0.000034515 -0.000055706 8 1 0.000003888 0.000006719 0.000014619 9 1 0.000010217 0.000007170 -0.000017838 10 6 -0.000012348 -0.000132354 -0.000259299 11 6 -0.000034761 -0.000040173 -0.000173212 12 1 -0.000005252 -0.000004916 0.000021313 13 1 -0.000010930 -0.000000629 0.000038134 14 1 -0.000002714 -0.000004943 -0.000017010 15 8 0.000029186 -0.000139784 -0.000296490 16 16 -0.000444833 0.000004844 0.000193582 17 8 0.000279547 0.000253865 0.000441003 18 1 -0.000007674 0.000000441 -0.000019666 19 1 0.000006263 0.000029437 -0.000038835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444833 RMS 0.000129783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044790675 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18322 # 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 2.988245 -1.061638 -0.178277 2 6 0 1.702972 -1.557212 0.049427 3 6 0 0.634420 -0.672250 0.264545 4 6 0 0.868944 0.717359 0.240742 5 6 0 2.159937 1.206086 0.008421 6 6 0 3.218930 0.318447 -0.196218 7 1 0 -0.981172 -1.090760 1.609204 8 1 0 3.814337 -1.752418 -0.342732 9 1 0 1.531818 -2.631848 0.064450 10 6 0 -0.732949 -1.179464 0.529507 11 6 0 -0.299842 1.646541 0.409170 12 1 0 2.339682 2.280297 -0.017025 13 1 0 4.222558 0.700568 -0.374201 14 1 0 -0.076827 2.692805 0.117928 15 8 0 -1.327301 1.272559 -0.516268 16 16 0 -1.996733 -0.270826 -0.457751 17 8 0 -3.175627 -0.267995 0.408917 18 1 0 -0.704401 1.637483 1.439207 19 1 0 -0.843011 -2.256317 0.305745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426563 1.404007 0.000000 4 C 2.798543 2.430201 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805971 2.423324 1.396871 7 H 4.353414 3.139285 2.143221 2.926588 4.207681 8 H 1.089335 2.156329 3.412831 3.887876 3.407800 9 H 2.155378 1.088284 2.164575 3.418724 3.889398 10 C 3.789740 2.511350 1.482285 2.499477 3.785653 11 C 4.300098 3.795354 2.504107 1.502600 2.530832 12 H 3.408103 3.890538 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894530 3.409570 2.157860 14 H 4.855744 4.608147 3.442523 2.193616 2.688017 15 O 4.917993 4.184515 2.870593 2.388473 3.527116 16 S 5.055046 3.949662 2.757865 3.110708 4.435819 17 O 6.242435 5.058858 3.834153 4.166265 5.549915 18 H 4.851509 4.234738 2.916700 2.181366 3.230739 19 H 4.042283 2.652635 2.166510 3.431875 4.592856 6 7 8 9 10 6 C 0.000000 7 H 4.783960 0.000000 8 H 2.159736 5.219651 0.000000 9 H 3.408597 3.328113 2.479735 0.000000 10 C 4.288095 1.111409 4.665499 2.730361 0.000000 11 C 3.809473 3.065470 5.389318 4.666736 2.861532 12 H 2.157323 5.003671 4.306215 4.978800 4.659367 13 H 1.088561 5.849921 2.486921 4.305519 5.376641 14 H 4.074098 4.166187 5.925654 5.562601 3.948970 15 O 4.656284 3.197298 5.968002 4.874033 2.731175 16 S 5.255357 2.444577 5.998072 4.277592 1.843217 17 O 6.449842 2.633109 7.185269 5.278873 2.609980 18 H 4.450505 2.747511 5.923320 5.011768 2.960331 19 H 4.835363 1.754028 4.729199 2.416415 1.105348 11 12 13 14 15 11 C 0.000000 12 H 2.747795 0.000000 13 H 4.686218 2.483615 0.000000 14 H 1.108705 2.455176 4.764023 0.000000 15 O 1.432470 3.835563 5.581066 1.995744 0.000000 16 S 2.703199 5.050441 6.295250 3.577787 1.683330 17 O 3.454792 6.090472 7.502303 4.295763 2.577903 18 H 1.106673 3.435150 5.333028 1.803699 2.084480 19 H 3.941830 5.551088 5.904700 5.011599 3.655572 16 17 18 19 16 S 0.000000 17 O 1.463186 0.000000 18 H 2.984998 3.286230 0.000000 19 H 2.419953 3.066785 4.057786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107321 0.6922278 0.5695638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592479855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787280304733E-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=8.99D-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 0.000040919 0.000039124 0.000098213 2 6 0.000069108 0.000019663 -0.000091443 3 6 0.000003131 -0.000024627 -0.000142823 4 6 0.000008171 -0.000018576 -0.000059495 5 6 -0.000013561 -0.000005333 0.000132568 6 6 0.000039376 0.000035084 0.000213524 7 1 0.000011730 -0.000031098 -0.000055850 8 1 0.000002543 0.000005978 0.000013359 9 1 0.000009518 0.000007049 -0.000015481 10 6 -0.000014507 -0.000119349 -0.000230563 11 6 -0.000029699 -0.000034869 -0.000154685 12 1 -0.000005393 -0.000005087 0.000018590 13 1 -0.000012058 -0.000001513 0.000033907 14 1 -0.000002346 -0.000004616 -0.000015448 15 8 0.000018864 -0.000123092 -0.000256332 16 16 -0.000396177 0.000006492 0.000189071 17 8 0.000271021 0.000221546 0.000374349 18 1 -0.000006349 0.000000778 -0.000017585 19 1 0.000005710 0.000032448 -0.000033876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396177 RMS 0.000115253 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 = 0.051858148 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45249 # 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 2.991646 -1.059675 -0.173118 2 6 0 1.705381 -1.556907 0.044780 3 6 0 0.634503 -0.673724 0.256658 4 6 0 0.867959 0.716044 0.237726 5 6 0 2.160150 1.206540 0.015333 6 6 0 3.221372 0.320658 -0.184749 7 1 0 -0.978417 -1.109324 1.597755 8 1 0 3.819314 -1.749257 -0.334604 9 1 0 1.535146 -2.631753 0.055159 10 6 0 -0.732361 -1.185381 0.516388 11 6 0 -0.301614 1.645088 0.400936 12 1 0 2.339020 2.280998 -0.005688 13 1 0 4.225883 0.704211 -0.354412 14 1 0 -0.078068 2.690740 0.107923 15 8 0 -1.326143 1.268286 -0.526718 16 16 0 -2.003047 -0.270653 -0.455997 17 8 0 -3.169620 -0.259148 0.427519 18 1 0 -0.709044 1.638303 1.429879 19 1 0 -0.840252 -2.259969 0.280631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426889 1.404167 0.000000 4 C 2.798575 2.429982 1.409367 0.000000 5 C 2.421287 2.800772 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806337 2.423503 1.396786 7 H 4.347397 3.132864 2.142382 2.930998 4.209262 8 H 1.089327 2.156303 3.413119 3.887900 3.407641 9 H 2.155211 1.088293 2.164633 3.418511 3.889050 10 C 3.789387 2.510585 1.482421 2.500820 3.786683 11 C 4.300099 3.795741 2.504799 1.502552 2.530079 12 H 3.407939 3.890187 3.421196 2.161561 1.089447 13 H 2.160440 3.409536 3.894884 3.409754 2.157846 14 H 4.854662 4.607297 3.442310 2.193454 2.687200 15 O 4.918104 4.183117 2.868661 2.388186 3.528721 16 S 5.064537 3.956977 2.761705 3.114081 4.442574 17 O 6.242020 5.059279 3.830459 4.158013 5.542977 18 H 4.852195 4.237607 2.920108 2.181451 3.227946 19 H 4.041044 2.651447 2.166022 3.431688 4.592329 6 7 8 9 10 6 C 0.000000 7 H 4.781254 0.000000 8 H 2.159755 5.211693 0.000000 9 H 3.408467 3.318944 2.479544 0.000000 10 C 4.288561 1.111613 4.664750 2.728793 0.000000 11 C 3.809012 3.078509 5.389308 4.667399 2.865384 12 H 2.157206 5.007064 4.306089 4.978457 4.660657 13 H 1.088550 5.846760 2.487005 4.305400 5.377085 14 H 4.072990 4.179798 5.924440 5.561850 3.952121 15 O 4.657771 3.207386 5.968098 4.871946 2.731507 16 S 5.264767 2.443590 6.008402 4.284259 1.843068 17 O 6.446381 2.625571 7.186547 5.282303 2.608838 18 H 4.448750 2.765899 5.924102 5.015936 2.967862 19 H 4.834563 1.754392 4.727673 2.414865 1.105423 11 12 13 14 15 11 C 0.000000 12 H 2.746393 0.000000 13 H 4.685514 2.483570 0.000000 14 H 1.108701 2.454202 4.762777 0.000000 15 O 1.432543 3.838030 5.583267 1.995955 0.000000 16 S 2.701716 5.056406 6.305573 3.576786 1.682716 17 O 3.442713 6.081539 7.498863 4.285052 2.577214 18 H 1.106692 3.429956 5.330078 1.803696 2.084705 19 H 3.943865 5.550687 5.903843 5.012013 3.651915 16 17 18 19 16 S 0.000000 17 O 1.463429 0.000000 18 H 2.979108 3.264886 0.000000 19 H 2.419109 3.074218 4.066265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136960 0.6916225 0.5691664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610457373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787834396274E-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=9.69D-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 0.000030876 0.000033069 0.000088027 2 6 0.000062653 0.000019092 -0.000077728 3 6 0.000001983 -0.000021619 -0.000123844 4 6 0.000009647 -0.000015418 -0.000053996 5 6 -0.000016195 -0.000007569 0.000113721 6 6 0.000030549 0.000028992 0.000185781 7 1 0.000011456 -0.000027574 -0.000056095 8 1 0.000001228 0.000005269 0.000012067 9 1 0.000008808 0.000006896 -0.000013206 10 6 -0.000016566 -0.000106432 -0.000201603 11 6 -0.000024745 -0.000029867 -0.000135987 12 1 -0.000005451 -0.000005205 0.000015945 13 1 -0.000013066 -0.000002326 0.000029725 14 1 -0.000002005 -0.000004314 -0.000013800 15 8 0.000009905 -0.000106836 -0.000217912 16 16 -0.000349221 0.000007546 0.000183739 17 8 0.000260075 0.000189715 0.000309454 18 1 -0.000005105 0.000001021 -0.000015535 19 1 0.000005175 0.000035560 -0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349221 RMS 0.000101187 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 = 0.060987430 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72176 # 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 2.994967 -1.057760 -0.167809 2 6 0 1.707769 -1.556608 0.040262 3 6 0 0.634560 -0.675188 0.248739 4 6 0 0.866912 0.714724 0.234596 5 6 0 2.160243 1.206944 0.022137 6 6 0 3.223671 0.322802 -0.173268 7 1 0 -0.975659 -1.128268 1.585954 8 1 0 3.824205 -1.746158 -0.326208 9 1 0 1.538489 -2.631648 0.046093 10 6 0 -0.731790 -1.191332 0.503049 11 6 0 -0.303362 1.643709 0.392613 12 1 0 2.338204 2.281634 0.005456 13 1 0 4.229004 0.707755 -0.334619 14 1 0 -0.079240 2.688691 0.097656 15 8 0 -1.325196 1.264102 -0.536967 16 16 0 -2.009277 -0.270421 -0.454164 17 8 0 -3.163223 -0.250402 0.446025 18 1 0 -0.713472 1.639369 1.420531 19 1 0 -0.837498 -2.263436 0.254968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427219 1.404329 0.000000 4 C 2.798615 2.429764 1.409270 0.000000 5 C 2.421100 2.800407 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806700 2.423689 1.396700 7 H 4.341258 3.126248 2.141549 2.935619 4.211011 8 H 1.089320 2.156276 3.413411 3.887933 3.407481 9 H 2.155042 1.088302 2.164691 3.418297 3.888694 10 C 3.789011 2.509790 1.482562 2.502191 3.787724 11 C 4.300114 3.796160 2.505530 1.502506 2.529301 12 H 3.407772 3.889828 3.421167 2.161576 1.089453 13 H 2.160490 3.409472 3.895236 3.409944 2.157832 14 H 4.853567 4.606436 3.442095 2.193285 2.686365 15 O 4.918447 4.181922 2.866849 2.387983 3.530460 16 S 5.073890 3.964236 2.765463 3.117269 4.449086 17 O 6.241147 5.059385 3.826555 4.149476 5.535596 18 H 4.852818 4.240497 2.923604 2.181519 3.225017 19 H 4.039824 2.650300 2.165531 3.431452 4.591753 6 7 8 9 10 6 C 0.000000 7 H 4.778581 0.000000 8 H 2.159774 5.203541 0.000000 9 H 3.408332 3.309420 2.479354 0.000000 10 C 4.289018 1.111815 4.663967 2.727175 0.000000 11 C 3.808540 3.091910 5.389315 4.668101 2.869356 12 H 2.157086 5.010698 4.305962 4.978106 4.661968 13 H 1.088539 5.843637 2.487091 4.305279 5.377517 14 H 4.071861 4.193778 5.923211 5.561089 3.955343 15 O 4.659454 3.217515 5.968451 4.870063 2.731834 16 S 5.273951 2.442612 6.018612 4.290955 1.842907 17 O 6.442398 2.618306 7.187334 5.285486 2.607770 18 H 4.446868 2.784945 5.924812 5.020158 2.975730 19 H 4.833746 1.754771 4.726183 2.413404 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.744942 0.000000 13 H 4.684786 2.483520 0.000000 14 H 1.108700 2.453208 4.761505 0.000000 15 O 1.432608 3.840585 5.585660 1.996148 0.000000 16 S 2.700199 5.062097 6.315637 3.575737 1.682137 17 O 3.430643 6.072149 7.494830 4.274410 2.576497 18 H 1.106718 3.424568 5.326962 1.803698 2.084905 19 H 3.945888 5.550225 5.902968 5.012311 3.648086 16 17 18 19 16 S 0.000000 17 O 1.463670 0.000000 18 H 2.973364 3.243790 0.000000 19 H 2.418273 3.081851 4.075022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163401 0.6910626 0.5688042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635703881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788311301481E-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=9.77D-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=8.84D-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=7.74D-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 0.000021365 0.000027246 0.000077518 2 6 0.000056326 0.000018543 -0.000064666 3 6 0.000000935 -0.000018780 -0.000105087 4 6 0.000011374 -0.000012276 -0.000048131 5 6 -0.000018150 -0.000009530 0.000095592 6 6 0.000022523 0.000023351 0.000158490 7 1 0.000011201 -0.000023940 -0.000056427 8 1 -0.000000049 0.000004597 0.000010725 9 1 0.000008090 0.000006718 -0.000011034 10 6 -0.000018524 -0.000093669 -0.000172423 11 6 -0.000019966 -0.000025206 -0.000117225 12 1 -0.000005430 -0.000005276 0.000013404 13 1 -0.000013952 -0.000003068 0.000025610 14 1 -0.000001698 -0.000004040 -0.000012078 15 8 0.000002378 -0.000091204 -0.000181413 16 16 -0.000304013 0.000007902 0.000177637 17 8 0.000246882 0.000158711 0.000246501 18 1 -0.000003953 0.000001172 -0.000013534 19 1 0.000004661 0.000038750 -0.000023461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304013 RMS 0.000087681 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 = 0.073071224 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99103 # 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 2.998203 -1.055896 -0.162344 2 6 0 1.710133 -1.556315 0.035884 3 6 0 0.634592 -0.676640 0.240791 4 6 0 0.865804 0.713400 0.231349 5 6 0 2.160216 1.207298 0.028824 6 6 0 3.225826 0.324875 -0.161784 7 1 0 -0.972901 -1.147600 1.573782 8 1 0 3.829004 -1.743128 -0.317532 9 1 0 1.541843 -2.631535 0.037273 10 6 0 -0.731235 -1.197309 0.489484 11 6 0 -0.305081 1.642409 0.384204 12 1 0 2.337238 2.282208 0.016391 13 1 0 4.231919 0.711198 -0.314838 14 1 0 -0.080338 2.686660 0.087135 15 8 0 -1.324460 1.260015 -0.547011 16 16 0 -2.015424 -0.270130 -0.452253 17 8 0 -3.156439 -0.241778 0.464430 18 1 0 -0.717679 1.640681 1.411169 19 1 0 -0.834748 -2.266698 0.228741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420912 2.800033 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807061 2.423883 1.396613 7 H 4.334998 3.119431 2.140724 2.940457 4.212940 8 H 1.089312 2.156250 3.413706 3.887975 3.407320 9 H 2.154871 1.088312 2.164750 3.418083 3.888329 10 C 3.788612 2.508967 1.482709 2.503593 3.788777 11 C 4.300145 3.796610 2.506300 1.502463 2.528499 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895585 3.410140 2.157817 14 H 4.852461 4.605568 3.441878 2.193112 2.685516 15 O 4.919027 4.180938 2.865161 2.387863 3.532327 16 S 5.083103 3.971439 2.769141 3.120276 4.455356 17 O 6.239812 5.059168 3.822438 4.140668 5.527784 18 H 4.853375 4.243403 2.927183 2.181569 3.221953 19 H 4.038626 2.649199 2.165038 3.431162 4.591124 6 7 8 9 10 6 C 0.000000 7 H 4.775948 0.000000 8 H 2.159796 5.195191 0.000000 9 H 3.408194 3.299524 2.479165 0.000000 10 C 4.289467 1.112014 4.663150 2.725506 0.000000 11 C 3.808058 3.105677 5.389337 4.668842 2.873446 12 H 2.156962 5.014585 4.305833 4.977746 4.663301 13 H 1.088528 5.840562 2.487180 4.305155 5.377939 14 H 4.070714 4.208128 5.921970 5.560320 3.958632 15 O 4.661329 3.227688 5.969064 4.868393 2.732157 16 S 5.282907 2.441644 6.028699 4.297676 1.842735 17 O 6.437899 2.611324 7.187623 5.288408 2.606776 18 H 4.444858 2.804656 5.925445 5.024427 2.983936 19 H 4.832910 1.755164 4.724734 2.412043 1.105574 11 12 13 14 15 11 C 0.000000 12 H 2.743443 0.000000 13 H 4.684035 2.483466 0.000000 14 H 1.108702 2.452195 4.760210 0.000000 15 O 1.432662 3.843219 5.588243 1.996321 0.000000 16 S 2.698655 5.067516 6.325440 3.574647 1.681593 17 O 3.418602 6.062320 7.490211 4.263859 2.575760 18 H 1.106751 3.418988 5.323680 1.803703 2.085080 19 H 3.947889 5.549696 5.902072 5.012479 3.644079 16 17 18 19 16 S 0.000000 17 O 1.463907 0.000000 18 H 2.967774 3.222967 0.000000 19 H 2.417443 3.089676 4.084048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186587 0.6905479 0.5684765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667650477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712863750E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=9.26D-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 0.000012398 0.000021702 0.000066667 2 6 0.000050146 0.000018020 -0.000052373 3 6 -0.000000022 -0.000016121 -0.000086593 4 6 0.000013299 -0.000009174 -0.000041897 5 6 -0.000019465 -0.000011216 0.000078309 6 6 0.000015293 0.000018175 0.000131760 7 1 0.000010969 -0.000020196 -0.000056829 8 1 -0.000001284 0.000003968 0.000009318 9 1 0.000007365 0.000006519 -0.000008990 10 6 -0.000020389 -0.000081121 -0.000143085 11 6 -0.000015419 -0.000020922 -0.000098522 12 1 -0.000005341 -0.000005302 0.000010975 13 1 -0.000014714 -0.000003737 0.000021604 14 1 -0.000001428 -0.000003795 -0.000010294 15 8 -0.000003723 -0.000076389 -0.000146952 16 16 -0.000260556 0.000007539 0.000170803 17 8 0.000231601 0.000128828 0.000185695 18 1 -0.000002896 0.000001227 -0.000011600 19 1 0.000004165 0.000041995 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260556 RMS 0.000074857 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 = 0.089574835 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26030 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 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 2.765841 -1.139777 -0.433622 2 6 0 1.613991 -1.555149 0.141603 3 6 0 0.631978 -0.606586 0.667689 4 6 0 0.934249 0.819763 0.535345 5 6 0 2.180838 1.198864 -0.125782 6 6 0 3.058465 0.273150 -0.575690 7 1 0 -1.201659 -0.464562 1.803931 8 1 0 3.505406 -1.848171 -0.807197 9 1 0 1.384663 -2.614260 0.252819 10 6 0 -0.573477 -1.047228 1.138228 11 6 0 0.021106 1.772377 0.884788 12 1 0 2.378200 2.266414 -0.230735 13 1 0 3.995351 0.552636 -1.052475 14 1 0 0.134874 2.813633 0.607920 15 8 0 -1.424139 1.184612 -0.548477 16 16 0 -1.942518 -0.165605 -0.591637 17 8 0 -3.208439 -0.652942 -0.150260 18 1 0 -0.820967 1.595958 1.543953 19 1 0 -0.834578 -2.097495 1.157542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352840 0.000000 3 C 2.459786 1.463178 0.000000 4 C 2.851916 2.501458 1.464019 0.000000 5 C 2.430275 2.824429 2.507630 1.461092 0.000000 6 C 1.449888 2.437969 2.864920 2.458755 1.352624 7 H 4.604738 3.446825 2.161814 2.796588 4.234626 8 H 1.090109 2.136243 3.460262 3.940957 3.391641 9 H 2.133765 1.089346 2.183897 3.474939 3.913712 10 C 3.691927 2.456881 1.367003 2.474340 3.772121 11 C 4.213362 3.763249 2.465717 1.365069 2.452470 12 H 3.434177 3.914971 3.480026 2.182813 1.090702 13 H 2.181499 3.396978 3.951586 3.458739 2.137482 14 H 4.861712 4.635892 3.456672 2.149368 2.707723 15 O 4.792902 4.148824 2.985811 2.621026 3.629701 16 S 4.810678 3.888089 2.899724 3.242965 4.368164 17 O 6.000776 4.914773 3.926830 4.449806 5.698604 18 H 4.925468 4.221976 2.780303 2.168075 3.457821 19 H 4.051177 2.705875 2.147918 3.467891 4.648185 6 7 8 9 10 6 C 0.000000 7 H 4.935126 0.000000 8 H 2.180219 5.557772 0.000000 9 H 3.438775 3.703540 2.491601 0.000000 10 C 4.227519 1.085021 4.589497 2.659671 0.000000 11 C 3.688662 2.709959 5.302031 4.636945 2.892738 12 H 2.134211 4.941001 4.304964 5.004190 4.643994 13 H 1.087746 6.016865 2.462536 4.306822 5.313468 14 H 4.049984 3.736753 5.924142 5.581226 3.960964 15 O 4.574411 2.881509 5.793542 4.791959 2.923989 16 S 5.020218 2.525271 5.705907 4.216533 2.375703 17 O 6.349229 2.807403 6.850975 5.010571 2.959507 18 H 4.614401 2.111459 6.008946 4.925217 2.685572 19 H 4.876457 1.794167 4.770516 2.451652 1.082408 11 12 13 14 15 11 C 0.000000 12 H 2.654121 0.000000 13 H 4.586434 2.495490 0.000000 14 H 1.083426 2.456685 4.772033 0.000000 15 O 2.118596 3.965985 5.479442 2.534065 0.000000 16 S 3.129125 4.971275 5.998878 3.824965 1.446951 17 O 4.169347 6.303939 7.359483 4.875420 2.592086 18 H 1.083839 3.719368 5.570177 1.809011 2.216141 19 H 3.972719 5.594011 5.935956 5.035980 3.745706 16 17 18 19 16 S 0.000000 17 O 1.426487 0.000000 18 H 2.986926 3.691602 0.000000 19 H 2.831847 3.071204 3.713636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973453 0.6881993 0.5905288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9622980945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= -0.008558 0.007193 0.006250 Rot= 0.999979 0.005717 -0.002458 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387195799880E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-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=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-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 0.000077917 0.000009293 -0.000123163 2 6 -0.000055570 -0.000053452 -0.000015521 3 6 0.000386825 0.000073379 0.000137508 4 6 0.000485920 -0.000074129 0.000210224 5 6 0.000124360 0.000080778 0.000060150 6 6 0.000089934 -0.000130076 -0.000125896 7 1 0.000080091 -0.000062282 -0.000022002 8 1 -0.000001755 -0.000001287 -0.000015780 9 1 0.000000280 -0.000007178 -0.000017243 10 6 0.000572109 -0.000325544 0.001380264 11 6 0.000916874 0.000625506 0.001401172 12 1 0.000022536 0.000002255 -0.000011888 13 1 -0.000001189 -0.000012092 -0.000024528 14 1 0.000209253 0.000050037 0.000267123 15 8 -0.001262327 0.000169339 -0.001506882 16 16 -0.001738149 0.000017683 -0.001566016 17 8 -0.000160664 -0.000418559 -0.000115561 18 1 0.000165064 0.000089663 -0.000069175 19 1 0.000088491 -0.000033331 0.000157216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738149 RMS 0.000527699 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 = 0.000003348 at pt 18 Maximum DWI gradient std dev = 0.072023905 at pt 20 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 2.765696 -1.140880 -0.434703 2 6 0 1.614846 -1.555870 0.140539 3 6 0 0.632764 -0.607388 0.670771 4 6 0 0.936498 0.822339 0.538825 5 6 0 2.183907 1.199141 -0.125863 6 6 0 3.059091 0.273203 -0.576921 7 1 0 -1.201341 -0.462155 1.803371 8 1 0 3.505187 -1.848685 -0.809396 9 1 0 1.384655 -2.614942 0.251000 10 6 0 -0.563201 -1.050485 1.153014 11 6 0 0.036331 1.777500 0.900019 12 1 0 2.381401 2.266651 -0.231433 13 1 0 3.995488 0.551175 -1.055705 14 1 0 0.157422 2.820907 0.635586 15 8 0 -1.436049 1.183109 -0.561071 16 16 0 -1.949350 -0.164033 -0.598228 17 8 0 -3.209877 -0.656668 -0.151306 18 1 0 -0.819801 1.599069 1.539399 19 1 0 -0.825366 -2.100270 1.174114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460912 1.464666 0.000000 4 C 2.854462 2.504928 1.467577 0.000000 5 C 2.430958 2.825753 2.510819 1.462812 0.000000 6 C 1.451185 2.438463 2.866921 2.460049 1.351577 7 H 4.605109 3.448497 2.160513 2.796311 4.235770 8 H 1.090058 2.135768 3.461578 3.943378 3.391495 9 H 2.133149 1.089415 2.184450 3.478303 3.915106 10 C 3.689251 2.454466 1.363534 2.476650 3.773982 11 C 4.212821 3.765617 2.469004 1.361284 2.449288 12 H 3.435152 3.916330 3.483074 2.183365 1.090747 13 H 2.181989 3.396777 3.953593 3.460271 2.136889 14 H 4.862547 4.639539 3.461270 2.147229 2.704915 15 O 4.803286 4.159594 3.000551 2.639869 3.646059 16 S 4.817949 3.896983 2.911054 3.254833 4.377805 17 O 6.001854 4.916471 3.929902 4.456026 5.704172 18 H 4.925464 4.223500 2.780812 2.165420 3.457644 19 H 4.050241 2.705418 2.146671 3.471225 4.650997 6 7 8 9 10 6 C 0.000000 7 H 4.935364 0.000000 8 H 2.180700 5.558814 0.000000 9 H 3.439560 3.705634 2.491635 0.000000 10 C 4.226798 1.084583 4.586933 2.656181 0.000000 11 C 3.685287 2.713656 5.301346 4.640340 2.901887 12 H 2.133650 4.941948 4.304988 5.005617 4.646587 13 H 1.087815 6.017323 2.461785 4.306764 5.312758 14 H 4.047301 3.740114 5.924574 5.585916 3.971738 15 O 4.586334 2.890081 5.802521 4.800107 2.947693 16 S 5.027535 2.532997 5.712671 4.224184 2.402927 17 O 6.351832 2.809416 6.851720 5.010630 2.976783 18 H 4.613300 2.112794 6.009107 4.927219 2.689846 19 H 4.877346 1.794643 4.769832 2.449739 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649303 0.000000 13 H 4.582974 2.495508 0.000000 14 H 1.083183 2.450511 4.768951 0.000000 15 O 2.157774 3.981915 5.490500 2.579442 0.000000 16 S 3.155507 4.979776 6.005156 3.856248 1.442099 17 O 4.191458 6.309881 7.361664 4.904225 2.588272 18 H 1.083332 3.718765 5.569529 1.806857 2.228174 19 H 3.981803 5.597225 5.936572 5.047164 3.763559 16 17 18 19 16 S 0.000000 17 O 1.425257 0.000000 18 H 2.992300 3.695848 0.000000 19 H 2.855442 3.086522 3.717334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828931 0.6852975 0.5889747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5795086412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422926091943E-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=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-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 0.000043664 -0.000073819 -0.000187348 2 6 0.000023009 -0.000080392 -0.000084400 3 6 0.000354311 0.000025706 0.000338342 4 6 0.000534828 0.000119990 0.000422529 5 6 0.000333126 0.000067023 0.000062473 6 6 0.000119669 -0.000100197 -0.000188794 7 1 0.000065861 -0.000028550 -0.000001336 8 1 -0.000004245 -0.000005112 -0.000028159 9 1 -0.000000509 -0.000007786 -0.000022938 10 6 0.001163445 -0.000417154 0.002061081 11 6 0.001749051 0.000803540 0.002083058 12 1 0.000038659 0.000001827 -0.000009310 13 1 -0.000001053 -0.000018482 -0.000038996 14 1 0.000285363 0.000047763 0.000369054 15 8 -0.002053703 -0.000005660 -0.002299924 16 16 -0.002647225 0.000337261 -0.002445599 17 8 -0.000259594 -0.000714984 -0.000192138 18 1 0.000129933 0.000087317 -0.000062355 19 1 0.000125409 -0.000038291 0.000224763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647225 RMS 0.000819999 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038889354 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 2.765582 -1.141938 -0.436003 2 6 0 1.615655 -1.556453 0.139568 3 6 0 0.633956 -0.607912 0.673915 4 6 0 0.939189 0.824663 0.542446 5 6 0 2.187144 1.199334 -0.125637 6 6 0 3.059834 0.273062 -0.578260 7 1 0 -1.199955 -0.459890 1.804238 8 1 0 3.504704 -1.849335 -0.812050 9 1 0 1.384499 -2.615468 0.249136 10 6 0 -0.553083 -1.053232 1.167883 11 6 0 0.051043 1.782329 0.915021 12 1 0 2.384917 2.266770 -0.231803 13 1 0 3.995583 0.549639 -1.059254 14 1 0 0.180420 2.827797 0.663875 15 8 0 -1.447729 1.182100 -0.573627 16 16 0 -1.956500 -0.162538 -0.605009 17 8 0 -3.211444 -0.660848 -0.152367 18 1 0 -0.817539 1.602567 1.536300 19 1 0 -0.815495 -2.102728 1.191818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465943 0.000000 4 C 2.856676 2.507914 1.470620 0.000000 5 C 2.431558 2.826888 2.513526 1.464277 0.000000 6 C 1.452256 2.438864 2.868613 2.461176 1.350717 7 H 4.605362 3.449818 2.159346 2.796093 4.236731 8 H 1.090011 2.135384 3.462718 3.945478 3.391388 9 H 2.132627 1.089472 2.184956 3.481211 3.916300 10 C 3.686985 2.452364 1.360653 2.478817 3.775724 11 C 4.212521 3.767865 2.472079 1.358211 2.446585 12 H 3.435971 3.917489 3.485684 2.183865 1.090783 13 H 2.182379 3.396595 3.955292 3.461593 2.136397 14 H 4.863290 4.642892 3.465529 2.145465 2.702251 15 O 4.813740 4.170449 3.015613 2.659090 3.662416 16 S 4.825541 3.906109 2.923092 3.267450 4.387969 17 O 6.003061 4.918152 3.933528 4.462875 5.710144 18 H 4.925551 4.225010 2.781504 2.163093 3.457275 19 H 4.049325 2.704836 2.145602 3.474222 4.653509 6 7 8 9 10 6 C 0.000000 7 H 4.935517 0.000000 8 H 2.181086 5.559617 0.000000 9 H 3.440194 3.707325 2.491655 0.000000 10 C 4.226256 1.084180 4.584709 2.653093 0.000000 11 C 3.682472 2.717215 5.300900 4.643504 2.910209 12 H 2.133171 4.942819 4.304990 5.006834 4.649020 13 H 1.087876 6.017670 2.461128 4.306686 5.312221 14 H 4.044823 3.743628 5.924929 5.590254 3.981763 15 O 4.598315 2.900305 5.811458 4.808324 2.971525 16 S 5.035282 2.542685 5.719519 4.231867 2.430239 17 O 6.354723 2.813321 6.852323 5.010433 2.993979 18 H 4.612264 2.114654 6.009340 4.929258 2.694241 19 H 4.878087 1.794933 4.769048 2.447759 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645157 0.000000 13 H 4.580030 2.495487 0.000000 14 H 1.082965 2.444749 4.765988 0.000000 15 O 2.196057 3.997816 5.501408 2.624995 0.000000 16 S 3.181702 4.988860 6.011723 3.888264 1.438014 17 O 4.213343 6.316369 7.364031 4.933724 2.585461 18 H 1.082930 3.717941 5.568815 1.805058 2.241812 19 H 3.990135 5.600165 5.937074 5.057731 3.782409 16 17 18 19 16 S 0.000000 17 O 1.424108 0.000000 18 H 2.999671 3.702083 0.000000 19 H 2.880072 3.102648 3.721274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684712 0.6822957 0.5873755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1895057555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470609503861E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031138 -0.000112655 -0.000254090 2 6 0.000059065 -0.000075324 -0.000106473 3 6 0.000397135 0.000034007 0.000456559 4 6 0.000627575 0.000191435 0.000556284 5 6 0.000471758 0.000047931 0.000109544 6 6 0.000154440 -0.000113688 -0.000238844 7 1 0.000072264 -0.000012389 0.000022696 8 1 -0.000009089 -0.000008896 -0.000040651 9 1 -0.000003021 -0.000006194 -0.000027111 10 6 0.001456511 -0.000391307 0.002443229 11 6 0.002116381 0.000856478 0.002420361 12 1 0.000051387 0.000000169 -0.000003865 13 1 -0.000001299 -0.000022822 -0.000050539 14 1 0.000329361 0.000044318 0.000427498 15 8 -0.002433982 0.000010885 -0.002717822 16 16 -0.003260325 0.000467639 -0.002990344 17 8 -0.000340120 -0.000963620 -0.000237452 18 1 0.000128726 0.000088758 -0.000041826 19 1 0.000152097 -0.000034726 0.000272846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260325 RMS 0.000986629 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021728093 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80757 # 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 2.765475 -1.142978 -0.437575 2 6 0 1.616436 -1.556891 0.138698 3 6 0 0.635581 -0.608150 0.677189 4 6 0 0.942364 0.826764 0.546249 5 6 0 2.190632 1.199426 -0.125055 6 6 0 3.060723 0.272717 -0.579718 7 1 0 -1.197505 -0.457517 1.806475 8 1 0 3.503889 -1.850157 -0.815285 9 1 0 1.384173 -2.615818 0.247242 10 6 0 -0.543107 -1.055334 1.182813 11 6 0 0.065212 1.786774 0.929735 12 1 0 2.388872 2.266757 -0.231700 13 1 0 3.995671 0.548003 -1.063125 14 1 0 0.203436 2.834132 0.692344 15 8 0 -1.459207 1.181570 -0.586095 16 16 0 -1.964001 -0.161079 -0.611984 17 8 0 -3.213130 -0.665568 -0.153476 18 1 0 -0.814151 1.606223 1.534789 19 1 0 -0.805113 -2.104683 1.210551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858588 2.510435 1.473172 0.000000 5 C 2.432071 2.827817 2.515772 1.465503 0.000000 6 C 1.453123 2.439170 2.870027 2.462157 1.350025 7 H 4.605521 3.450851 2.158282 2.795815 4.237421 8 H 1.089965 2.135080 3.463705 3.947289 3.391315 9 H 2.132188 1.089520 2.185401 3.483672 3.917278 10 C 3.685112 2.450585 1.358284 2.480752 3.777273 11 C 4.212411 3.769898 2.474825 1.355757 2.444375 12 H 3.436642 3.918435 3.487864 2.184301 1.090810 13 H 2.182685 3.396427 3.956714 3.462727 2.136000 14 H 4.863966 4.645878 3.469335 2.144035 2.699880 15 O 4.824263 4.181396 3.031026 2.678737 3.678885 16 S 4.833476 3.915527 2.935927 3.280899 4.398755 17 O 6.004361 4.919810 3.937750 4.470436 5.716612 18 H 4.925651 4.226359 2.782201 2.161044 3.456773 19 H 4.048493 2.704228 2.144688 3.476831 4.655692 6 7 8 9 10 6 C 0.000000 7 H 4.935551 0.000000 8 H 2.181394 5.560232 0.000000 9 H 3.440685 3.708710 2.491665 0.000000 10 C 4.225852 1.083779 4.582828 2.650436 0.000000 11 C 3.680204 2.720288 5.300647 4.646318 2.917478 12 H 2.132768 4.943473 4.304976 5.007828 4.651197 13 H 1.087931 6.017869 2.460578 4.306594 5.311821 14 H 4.042658 3.746849 5.925243 5.594123 3.990719 15 O 4.610403 2.911956 5.820328 4.816577 2.995332 16 S 5.043518 2.554278 5.726442 4.239609 2.457627 17 O 6.357931 2.819120 6.852706 5.009915 3.011081 18 H 4.611293 2.116553 6.009565 4.931129 2.698377 19 H 4.878707 1.795063 4.768259 2.445853 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641725 0.000000 13 H 4.577615 2.495433 0.000000 14 H 1.082783 2.439652 4.763309 0.000000 15 O 2.233354 4.013843 5.512228 2.670159 0.000000 16 S 3.207607 4.998651 6.018640 3.920504 1.434641 17 O 4.234957 6.323533 7.366616 4.963490 2.583665 18 H 1.082574 3.717007 5.568067 1.803595 2.257117 19 H 3.997469 5.602777 5.937497 5.067307 3.802004 16 17 18 19 16 S 0.000000 17 O 1.423047 0.000000 18 H 3.009011 3.710306 0.000000 19 H 2.905555 3.119321 3.725054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541596 0.6791870 0.5857303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7938606398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524208394955E-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=9.78D-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=7.66D-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 0.000016967 -0.000134904 -0.000313813 2 6 0.000078189 -0.000057273 -0.000107879 3 6 0.000442098 0.000057068 0.000535439 4 6 0.000703717 0.000221135 0.000642411 5 6 0.000571339 0.000025127 0.000166588 6 6 0.000182729 -0.000132417 -0.000271306 7 1 0.000079405 0.000001498 0.000045856 8 1 -0.000014936 -0.000012141 -0.000051879 9 1 -0.000005809 -0.000003605 -0.000028488 10 6 0.001585596 -0.000300501 0.002594828 11 6 0.002242722 0.000824057 0.002522027 12 1 0.000061513 -0.000001785 0.000004154 13 1 -0.000001254 -0.000025641 -0.000057851 14 1 0.000341397 0.000033683 0.000445276 15 8 -0.002579840 0.000055453 -0.002874801 16 16 -0.003612923 0.000539932 -0.003266230 17 8 -0.000384213 -0.001149397 -0.000266938 18 1 0.000127656 0.000085448 -0.000015150 19 1 0.000165648 -0.000025737 0.000297756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612923 RMS 0.001063092 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015052776 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07679 # 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 2.765333 -1.144018 -0.439437 2 6 0 1.617195 -1.557194 0.137931 3 6 0 0.637613 -0.608122 0.680646 4 6 0 0.946012 0.828691 0.550263 5 6 0 2.194407 1.199424 -0.124116 6 6 0 3.061752 0.272188 -0.581286 7 1 0 -1.194122 -0.454884 1.809884 8 1 0 3.502697 -1.851151 -0.819151 9 1 0 1.383681 -2.616000 0.245366 10 6 0 -0.533264 -1.056763 1.197720 11 6 0 0.078897 1.790820 0.944139 12 1 0 2.393324 2.266622 -0.231040 13 1 0 3.995783 0.546250 -1.067263 14 1 0 0.226084 2.839816 0.720499 15 8 0 -1.470546 1.181410 -0.598447 16 16 0 -1.971831 -0.159622 -0.619118 17 8 0 -3.214891 -0.670820 -0.154648 18 1 0 -0.809753 1.609875 1.534781 19 1 0 -0.794435 -2.106045 1.229983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860248 2.512559 1.475311 0.000000 5 C 2.432510 2.828565 2.517632 1.466533 0.000000 6 C 1.453832 2.439397 2.871213 2.463017 1.349466 7 H 4.605609 3.451669 2.157294 2.795422 4.237832 8 H 1.089920 2.134839 3.464566 3.948859 3.391269 9 H 2.131818 1.089560 2.185786 3.485744 3.918067 10 C 3.683563 2.449093 1.356318 2.482418 3.778600 11 C 4.212421 3.771674 2.477199 1.353779 2.442601 12 H 3.437192 3.919194 3.489677 2.184672 1.090831 13 H 2.182929 3.396269 3.957911 3.463707 2.135677 14 H 4.864584 4.648470 3.472639 2.142872 2.697880 15 O 4.834829 4.192415 3.046775 2.698833 3.695565 16 S 4.841698 3.925230 2.949532 3.295151 4.410167 17 O 6.005672 4.921413 3.942516 4.478677 5.723569 18 H 4.925719 4.227480 2.782791 2.159221 3.456210 19 H 4.047765 2.703659 2.143900 3.479059 4.657562 6 7 8 9 10 6 C 0.000000 7 H 4.935463 0.000000 8 H 2.181646 5.560710 0.000000 9 H 3.441062 3.709880 2.491670 0.000000 10 C 4.225532 1.083391 4.581245 2.648184 0.000000 11 C 3.678395 2.722734 5.300523 4.648742 2.923658 12 H 2.132425 4.943859 4.304955 5.008626 4.653081 13 H 1.087978 6.017920 2.460126 4.306494 5.311503 14 H 4.040838 3.749506 5.925529 5.597474 3.998460 15 O 4.622630 2.924710 5.829089 4.824827 3.018962 16 S 5.052213 2.567501 5.733388 4.247421 2.485002 17 O 6.361409 2.826574 6.852790 5.009052 3.028031 18 H 4.610390 2.118172 6.009736 4.932724 2.702039 19 H 4.879228 1.795096 4.767522 2.444118 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638940 0.000000 13 H 4.575662 2.495360 0.000000 14 H 1.082623 2.435346 4.761005 0.000000 15 O 2.269742 4.030157 5.523040 2.714495 0.000000 16 S 3.233185 5.009176 6.025903 3.952472 1.431810 17 O 4.256294 6.331388 7.369392 4.993070 2.582721 18 H 1.082266 3.716066 5.567325 1.802434 2.273960 19 H 4.003745 5.605053 5.937861 5.075685 3.821995 16 17 18 19 16 S 0.000000 17 O 1.422059 0.000000 18 H 3.020071 3.720273 0.000000 19 H 2.931552 3.136189 3.728431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400417 0.6759847 0.5840467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3955544504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579754334689E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000552 -0.000146775 -0.000365034 2 6 0.000086279 -0.000035641 -0.000096883 3 6 0.000483450 0.000084706 0.000587887 4 6 0.000762757 0.000226601 0.000694431 5 6 0.000641488 0.000003809 0.000223193 6 6 0.000203935 -0.000150685 -0.000289014 7 1 0.000085419 0.000013448 0.000064500 8 1 -0.000021139 -0.000014658 -0.000061604 9 1 -0.000008384 -0.000000854 -0.000027782 10 6 0.001606478 -0.000182768 0.002592753 11 6 0.002222990 0.000747541 0.002478011 12 1 0.000069609 -0.000003607 0.000013311 13 1 -0.000000831 -0.000027439 -0.000061486 14 1 0.000331733 0.000021997 0.000434314 15 8 -0.002586211 0.000102943 -0.002863999 16 16 -0.003774262 0.000574641 -0.003351461 17 8 -0.000397889 -0.001277796 -0.000286436 18 1 0.000126705 0.000078767 0.000011191 19 1 0.000168425 -0.000014230 0.000304108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774262 RMS 0.001080228 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011743071 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34602 # 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 2.765117 -1.145074 -0.441609 2 6 0 1.617933 -1.557376 0.137272 3 6 0 0.640040 -0.607851 0.684333 4 6 0 0.950130 0.830486 0.554511 5 6 0 2.198503 1.199337 -0.122816 6 6 0 3.062919 0.271491 -0.582951 7 1 0 -1.189921 -0.451884 1.814291 8 1 0 3.501086 -1.852314 -0.823700 9 1 0 1.383028 -2.616026 0.243550 10 6 0 -0.523558 -1.057510 1.212526 11 6 0 0.092150 1.794476 0.958207 12 1 0 2.398332 2.266378 -0.229756 13 1 0 3.995945 0.544364 -1.071611 14 1 0 0.248066 2.844822 0.747922 15 8 0 -1.481814 1.181545 -0.610655 16 16 0 -1.979964 -0.158149 -0.626376 17 8 0 -3.216689 -0.676590 -0.155898 18 1 0 -0.804439 1.613407 1.536191 19 1 0 -0.783664 -2.106754 1.249793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861690 2.514346 1.477099 0.000000 5 C 2.432888 2.829165 2.519171 1.467398 0.000000 6 C 1.454414 2.439561 2.872210 2.463772 1.349013 7 H 4.605641 3.452325 2.156361 2.794877 4.237964 8 H 1.089877 2.134647 3.465318 3.950222 3.391243 9 H 2.131504 1.089594 2.186112 3.487483 3.918701 10 C 3.682283 2.447860 1.354674 2.483801 3.779697 11 C 4.212504 3.773176 2.479186 1.352175 2.441214 12 H 3.437647 3.919799 3.491180 2.184982 1.090845 13 H 2.183126 3.396122 3.958918 3.464553 2.135415 14 H 4.865162 4.650675 3.475433 2.141927 2.696295 15 O 4.845427 4.203513 3.062874 2.719413 3.712552 16 S 4.850150 3.935208 2.963885 3.310187 4.422208 17 O 6.006922 4.922936 3.947793 4.487576 5.731012 18 H 4.925713 4.228325 2.783195 2.157586 3.455636 19 H 4.047161 2.703181 2.143220 3.480925 4.659143 6 7 8 9 10 6 C 0.000000 7 H 4.935250 0.000000 8 H 2.181856 5.561092 0.000000 9 H 3.441350 3.710903 2.491675 0.000000 10 C 4.225257 1.083025 4.579922 2.646310 0.000000 11 C 3.676971 2.724467 5.300482 4.650766 2.928754 12 H 2.132134 4.943949 4.304934 5.009264 4.654658 13 H 1.088019 6.017819 2.459758 4.306395 5.311232 14 H 4.039387 3.751429 5.925809 5.600302 4.004928 15 O 4.635037 2.938308 5.837721 4.833067 3.042304 16 S 5.061338 2.582112 5.740300 4.255308 2.512275 17 O 6.365116 2.835476 6.852501 5.007830 3.044772 18 H 4.609551 2.119284 6.009813 4.933968 2.705079 19 H 4.879672 1.795076 4.766885 2.442629 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.574118 2.495280 0.000000 14 H 1.082477 2.431891 4.759139 0.000000 15 O 2.305292 4.046910 5.533925 2.757663 0.000000 16 S 3.258420 5.020469 6.033510 3.983798 1.429399 17 O 4.277360 6.339950 7.372336 5.022127 2.582491 18 H 1.082000 3.715196 5.566612 1.801532 2.292223 19 H 4.008949 5.607000 5.938182 5.082760 3.842082 16 17 18 19 16 S 0.000000 17 O 1.421133 0.000000 18 H 3.032650 3.731783 0.000000 19 H 2.957737 3.152926 3.731228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261704 0.6727008 0.5823288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9966432591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634732448492E-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 -0.000021266 -0.000152362 -0.000406490 2 6 0.000087868 -0.000015488 -0.000079261 3 6 0.000516674 0.000110302 0.000621977 4 6 0.000803958 0.000220018 0.000722144 5 6 0.000689247 -0.000014040 0.000273290 6 6 0.000217971 -0.000165234 -0.000294645 7 1 0.000089144 0.000023619 0.000077755 8 1 -0.000027243 -0.000016363 -0.000069636 9 1 -0.000010501 0.000001626 -0.000025645 10 6 0.001559648 -0.000062438 0.002491605 11 6 0.002121881 0.000654019 0.002347485 12 1 0.000075949 -0.000005152 0.000022477 13 1 -0.000000096 -0.000028504 -0.000062185 14 1 0.000308881 0.000012126 0.000404731 15 8 -0.002514962 0.000142017 -0.002749280 16 16 -0.003796147 0.000583867 -0.003305915 17 8 -0.000388550 -0.001355665 -0.000299074 18 1 0.000124480 0.000070042 0.000034194 19 1 0.000163066 -0.000002390 0.000296472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796147 RMS 0.001059398 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= -0.0000079862 Current lowest Hessian eigenvalue = 0.0000446136 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883235 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61525 # 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 2.764795 -1.146156 -0.444103 2 6 0 1.618655 -1.557455 0.136730 3 6 0 0.642852 -0.607357 0.688285 4 6 0 0.954714 0.832182 0.559011 5 6 0 2.202945 1.199175 -0.121158 6 6 0 3.064218 0.270637 -0.584698 7 1 0 -1.185006 -0.448457 1.819538 8 1 0 3.499018 -1.853640 -0.828970 9 1 0 1.382224 -2.615910 0.241833 10 6 0 -0.513999 -1.057588 1.227155 11 6 0 0.105021 1.797774 0.971912 12 1 0 2.403942 2.266035 -0.227800 13 1 0 3.996181 0.542331 -1.076118 14 1 0 0.269182 2.849178 0.774277 15 8 0 -1.493081 1.181923 -0.622690 16 16 0 -1.988370 -0.156652 -0.633726 17 8 0 -3.218491 -0.682858 -0.157238 18 1 0 -0.798296 1.616753 1.538908 19 1 0 -0.772986 -2.106781 1.269672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862944 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520445 1.468126 0.000000 6 C 1.454897 2.439678 2.873043 2.464429 1.348646 7 H 4.605625 3.452859 2.155469 2.794166 4.237830 8 H 1.089835 2.134495 3.465974 3.951407 3.391237 9 H 2.131241 1.089622 2.186385 3.488940 3.919212 10 C 3.681228 2.446857 1.353290 2.484907 3.780570 11 C 4.212626 3.774411 2.480798 1.350864 2.440165 12 H 3.438030 3.920284 3.492425 2.185239 1.090854 13 H 2.183287 3.395987 3.959762 3.465282 2.135202 14 H 4.865720 4.652522 3.477737 2.141161 2.695135 15 O 4.856063 4.214713 3.079349 2.740518 3.729938 16 S 4.858770 3.945437 2.978955 3.325982 4.434874 17 O 6.008048 4.924359 3.953553 4.497110 5.738930 18 H 4.925608 4.228871 2.783367 2.156107 3.455089 19 H 4.046693 2.702826 2.142635 3.482455 4.660464 6 7 8 9 10 6 C 0.000000 7 H 4.934912 0.000000 8 H 2.182034 5.561405 0.000000 9 H 3.441572 3.711829 2.491685 0.000000 10 C 4.225001 1.082686 4.578828 2.644786 0.000000 11 C 3.675872 2.725470 5.300492 4.652405 2.932818 12 H 2.131890 4.943744 4.304918 5.009776 4.655936 13 H 1.088055 6.017572 2.459457 4.306304 5.310982 14 H 4.038306 3.752550 5.926107 5.602638 4.010149 15 O 4.647673 2.952546 5.846217 4.841314 3.065279 16 S 5.070860 2.597893 5.747113 4.263268 2.539357 17 O 6.369012 2.845637 6.851780 5.006249 3.061248 18 H 4.608769 2.119761 6.009774 4.934826 2.707418 19 H 4.880056 1.795036 4.766383 2.441433 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635074 0.000000 13 H 4.572930 2.495200 0.000000 14 H 1.082340 2.429282 4.757733 0.000000 15 O 2.340076 4.064237 5.544968 2.799434 0.000000 16 S 3.283312 5.032553 6.041451 4.014229 1.427311 17 O 4.298168 6.349228 7.375426 5.050433 2.582846 18 H 1.081774 3.714452 5.565946 1.800845 2.311777 19 H 4.013117 5.608638 5.938475 5.088523 3.862014 16 17 18 19 16 S 0.000000 17 O 1.420258 0.000000 18 H 3.046569 3.744658 0.000000 19 H 2.983804 3.169246 3.733341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125777 0.6693472 0.5805788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5985670189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687618170934E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=9.48D-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 -0.000043571 -0.000153913 -0.000437456 2 6 0.000085753 0.000001150 -0.000058771 3 6 0.000540096 0.000130995 0.000641651 4 6 0.000828285 0.000207905 0.000732013 5 6 0.000719188 -0.000028093 0.000314244 6 6 0.000225479 -0.000175164 -0.000290882 7 1 0.000090415 0.000031848 0.000086000 8 1 -0.000032904 -0.000017262 -0.000075812 9 1 -0.000012084 0.000003670 -0.000022647 10 6 0.001472368 0.000045941 0.002331000 11 6 0.001980058 0.000560675 0.002170071 12 1 0.000080674 -0.000006434 0.000030856 13 1 0.000000794 -0.000029012 -0.000060733 14 1 0.000279613 0.000005345 0.000364968 15 8 -0.002404497 0.000170905 -0.002574495 16 16 -0.003719013 0.000573311 -0.003175232 17 8 -0.000363654 -0.001390875 -0.000306418 18 1 0.000120781 0.000060747 0.000052433 19 1 0.000152219 0.000008260 0.000279211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719013 RMS 0.001015282 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 = 0.008542245 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88449 # 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 2.764339 -1.147272 -0.446923 2 6 0 1.619362 -1.557445 0.136310 3 6 0 0.646034 -0.606660 0.692526 4 6 0 0.959757 0.833806 0.563776 5 6 0 2.207749 1.198947 -0.119143 6 6 0 3.065645 0.269636 -0.586514 7 1 0 -1.179473 -0.444583 1.825487 8 1 0 3.496468 -1.855121 -0.834983 9 1 0 1.381278 -2.615670 0.240247 10 6 0 -0.504606 -1.057031 1.241538 11 6 0 0.117560 1.800762 0.985230 12 1 0 2.410187 2.265602 -0.225146 13 1 0 3.996507 0.540140 -1.080737 14 1 0 0.289332 2.852957 0.799325 15 8 0 -1.504416 1.182507 -0.634526 16 16 0 -1.997013 -0.155139 -0.641139 17 8 0 -3.220270 -0.689594 -0.158676 18 1 0 -0.791409 1.619893 1.542801 19 1 0 -0.762558 -2.106132 1.289343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864036 2.517119 1.479845 0.000000 5 C 2.433511 2.830045 2.521503 1.468738 0.000000 6 C 1.455301 2.439762 2.873736 2.464999 1.348347 7 H 4.605570 3.453297 2.154610 2.793295 4.237458 8 H 1.089795 2.134373 3.466542 3.952437 3.391247 9 H 2.131021 1.089645 2.186610 3.490162 3.919632 10 C 3.680359 2.446054 1.352117 2.485756 3.781237 11 C 4.212767 3.775398 2.482063 1.349786 2.439408 12 H 3.438360 3.920682 3.493458 2.185449 1.090858 13 H 2.183420 3.395864 3.960465 3.465908 2.135028 14 H 4.866275 4.654054 3.479597 2.140543 2.694375 15 O 4.866757 4.226051 3.096226 2.762184 3.747806 16 S 4.867496 3.955888 2.994700 3.342501 4.448151 17 O 6.009002 4.925669 3.959764 4.507250 5.747307 18 H 4.925399 4.229127 2.783298 2.154764 3.454592 19 H 4.046360 2.702607 2.142134 3.483683 4.661555 6 7 8 9 10 6 C 0.000000 7 H 4.934459 0.000000 8 H 2.182187 5.561668 0.000000 9 H 3.441746 3.712688 2.491703 0.000000 10 C 4.224750 1.082375 4.577934 2.643577 0.000000 11 C 3.675041 2.725784 5.300535 4.653692 2.935943 12 H 2.131687 4.943265 4.304911 5.010195 4.656938 13 H 1.088087 6.017192 2.459209 4.306223 5.310738 14 H 4.037575 3.752888 5.926440 5.604534 4.014212 15 O 4.660589 2.967267 5.854588 4.849598 3.087841 16 S 5.080740 2.614650 5.753768 4.271288 2.566157 17 O 6.373060 2.856884 6.850578 5.004314 3.077408 18 H 4.608042 2.119568 6.009615 4.935303 2.709048 19 H 4.880394 1.794997 4.766033 2.440546 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633862 0.000000 13 H 4.572048 2.495128 0.000000 14 H 1.082212 2.427459 4.756775 0.000000 15 O 2.374164 4.082255 5.556248 2.839694 0.000000 16 S 3.307876 5.045438 6.049706 4.043631 1.425479 17 O 4.318738 6.359218 7.378639 5.077868 2.583670 18 H 1.081584 3.713866 5.565336 1.800335 2.332475 19 H 4.016330 5.609995 5.938749 5.093049 3.881593 16 17 18 19 16 S 0.000000 17 O 1.419427 0.000000 18 H 3.061669 3.758739 0.000000 19 H 3.009487 3.184915 3.734747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992800 0.6659361 0.5787976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2022846338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737558297601E-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 -0.000065497 -0.000152657 -0.000457499 2 6 0.000081608 0.000013959 -0.000038108 3 6 0.000553138 0.000146068 0.000648784 4 6 0.000837342 0.000193761 0.000728348 5 6 0.000734624 -0.000038870 0.000345295 6 6 0.000227468 -0.000180674 -0.000280190 7 1 0.000089531 0.000037968 0.000090065 8 1 -0.000037862 -0.000017428 -0.000080000 9 1 -0.000013157 0.000005258 -0.000019261 10 6 0.001363248 0.000134981 0.002139247 11 6 0.001823023 0.000477305 0.001972302 12 1 0.000083885 -0.000007535 0.000037957 13 1 0.000001699 -0.000029077 -0.000057847 14 1 0.000248748 0.000001652 0.000321416 15 8 -0.002278167 0.000190909 -0.002369469 16 16 -0.003574270 0.000546908 -0.002993361 17 8 -0.000329445 -0.001391493 -0.000309304 18 1 0.000115864 0.000052085 0.000065492 19 1 0.000138219 0.000016880 0.000256132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574270 RMS 0.000957938 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 = 0.007516143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15372 # 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 2.763731 -1.148426 -0.450059 2 6 0 1.620053 -1.557361 0.136016 3 6 0 0.649565 -0.605779 0.697059 4 6 0 0.965240 0.835381 0.568805 5 6 0 2.212922 1.198659 -0.116779 6 6 0 3.067193 0.268498 -0.588380 7 1 0 -1.173416 -0.440282 1.832016 8 1 0 3.493425 -1.856745 -0.841727 9 1 0 1.380200 -2.615317 0.238813 10 6 0 -0.495397 -1.055891 1.255609 11 6 0 0.129821 1.803503 0.998138 12 1 0 2.417087 2.265082 -0.221789 13 1 0 3.996936 0.537786 -1.085428 14 1 0 0.308507 2.856256 0.822922 15 8 0 -1.515888 1.183271 -0.646134 16 16 0 -2.005853 -0.153622 -0.648588 17 8 0 -3.222004 -0.696759 -0.160216 18 1 0 -0.783861 1.622858 1.547717 19 1 0 -0.752500 -2.104839 1.308566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864987 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522382 1.469254 0.000000 6 C 1.455642 2.439820 2.874306 2.465490 1.348104 7 H 4.605482 3.453658 2.153782 2.792288 4.236888 8 H 1.089757 2.134276 3.467033 3.953336 3.391272 9 H 2.130839 1.089664 2.186793 3.491190 3.919985 10 C 3.679644 2.445422 1.351117 2.486377 3.781724 11 C 4.212914 3.776169 2.483026 1.348893 2.438891 12 H 3.438649 3.921015 3.494318 2.185622 1.090857 13 H 2.183529 3.395753 3.961047 3.466443 2.134886 14 H 4.866835 4.655320 3.481069 2.140048 2.693968 15 O 4.877540 4.237564 3.113528 2.784439 3.766229 16 S 4.876267 3.966520 3.011056 3.359697 4.462012 17 O 6.009746 4.926855 3.966390 4.517957 5.756120 18 H 4.925093 4.229125 2.783011 2.153542 3.454158 19 H 4.046156 2.702520 2.141708 3.484649 4.662450 6 7 8 9 10 6 C 0.000000 7 H 4.933908 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713493 2.491730 0.000000 10 C 4.224493 1.082095 4.577213 2.642640 0.000000 11 C 3.674430 2.725500 5.300599 4.654674 2.938251 12 H 2.131520 4.942552 4.304914 5.010548 4.657695 13 H 1.088116 6.016697 2.459002 4.306156 5.310491 14 H 4.037154 3.752536 5.926814 5.606052 4.017259 15 O 4.673839 2.982354 5.862863 4.857955 3.109964 16 S 5.090933 2.632208 5.760207 4.279343 2.592592 17 O 6.377228 2.869055 6.848869 5.002037 3.093206 18 H 4.607366 2.118755 6.009347 4.935435 2.710025 19 H 4.880695 1.794971 4.765836 2.439953 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633033 0.000000 13 H 4.571419 2.495065 0.000000 14 H 1.082090 2.426317 4.756218 0.000000 15 O 2.407629 4.101058 5.567842 2.878440 0.000000 16 S 3.332138 5.059119 6.058246 4.071973 1.423852 17 O 4.339104 6.369901 7.381952 5.104408 2.584852 18 H 1.081427 3.713445 5.564787 1.799963 2.354163 19 H 4.018706 5.611104 5.939008 5.096474 3.900677 16 17 18 19 16 S 0.000000 17 O 1.418636 0.000000 18 H 3.077808 3.773883 0.000000 19 H 3.034566 3.199759 3.735492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862835 0.6624799 0.5769852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8084013367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784147163398E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.000085254 -0.000149373 -0.000466666 2 6 0.000076264 0.000023452 -0.000019233 3 6 0.000555921 0.000155903 0.000644433 4 6 0.000833083 0.000179451 0.000714116 5 6 0.000738177 -0.000047143 0.000366623 6 6 0.000225162 -0.000182379 -0.000264604 7 1 0.000086897 0.000041994 0.000090921 8 1 -0.000041919 -0.000016980 -0.000082121 9 1 -0.000013805 0.000006444 -0.000015858 10 6 0.001245034 0.000202356 0.001936154 11 6 0.001666321 0.000408291 0.001771760 12 1 0.000085696 -0.000008543 0.000043533 13 1 0.000002521 -0.000028787 -0.000054091 14 1 0.000219342 0.000000389 0.000278473 15 8 -0.002149503 0.000203994 -0.002154205 16 16 -0.003386358 0.000508294 -0.002784924 17 8 -0.000290670 -0.001365333 -0.000308303 18 1 0.000110166 0.000044786 0.000073682 19 1 0.000122924 0.000023185 0.000230309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386358 RMS 0.000894215 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 = 0.006713007 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42296 # 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 2.762965 -1.149619 -0.453489 2 6 0 1.620725 -1.557212 0.135845 3 6 0 0.653415 -0.604730 0.701869 4 6 0 0.971140 0.836926 0.574090 5 6 0 2.218464 1.198313 -0.114077 6 6 0 3.068855 0.267230 -0.590279 7 1 0 -1.166924 -0.435599 1.839017 8 1 0 3.489895 -1.858499 -0.849158 9 1 0 1.378996 -2.614864 0.237543 10 6 0 -0.486390 -1.054231 1.269316 11 6 0 0.141860 1.806067 1.010626 12 1 0 2.424642 2.264476 -0.217743 13 1 0 3.997475 0.535265 -1.090153 14 1 0 0.326777 2.859180 0.845016 15 8 0 -1.527563 1.184202 -0.657489 16 16 0 -2.014849 -0.152119 -0.656046 17 8 0 -3.223674 -0.704311 -0.161856 18 1 0 -0.775730 1.625707 1.553495 19 1 0 -0.742897 -2.102962 1.327155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865819 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523115 1.469691 0.000000 6 C 1.455933 2.439862 2.874772 2.465911 1.347906 7 H 4.605369 3.453954 2.152984 2.791179 4.236165 8 H 1.089721 2.134198 3.467455 3.954122 3.391310 9 H 2.130689 1.089680 2.186941 3.492058 3.920289 10 C 3.679057 2.444930 1.350260 2.486807 3.782059 11 C 4.213063 3.776762 2.483739 1.348148 2.438566 12 H 3.438908 3.921302 3.495036 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466901 2.134769 14 H 4.867402 4.656367 3.482220 2.139653 2.693848 15 O 4.888452 4.249289 3.131261 2.807295 3.785263 16 S 4.885032 3.977283 3.027940 3.377511 4.476420 17 O 6.010257 4.927907 3.973381 4.529183 5.765338 18 H 4.924711 4.228913 2.782547 2.152432 3.453789 19 H 4.046062 2.702549 2.141348 3.485394 4.663178 6 7 8 9 10 6 C 0.000000 7 H 4.933282 0.000000 8 H 2.182434 5.562094 0.000000 9 H 3.442002 3.714246 2.491766 0.000000 10 C 4.224230 1.081846 4.576639 2.641931 0.000000 11 C 3.673992 2.724741 5.300677 4.655405 2.939885 12 H 2.131382 4.941661 4.304925 5.010851 4.658248 13 H 1.088141 6.016114 2.458826 4.306103 5.310239 14 H 4.036988 3.751633 5.927229 5.607259 4.019460 15 O 4.687475 2.997726 5.871086 4.866424 3.131645 16 S 5.101395 2.650411 5.766388 4.287401 2.618590 17 O 6.381486 2.881999 6.846645 4.999431 3.108604 18 H 4.606741 2.117437 6.008993 4.935283 2.710451 19 H 4.880965 1.794965 4.765777 2.439617 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632513 0.000000 13 H 4.570993 2.495010 0.000000 14 H 1.081975 2.425731 4.755995 0.000000 15 O 2.440552 4.120716 5.579817 2.915759 0.000000 16 S 3.356141 5.073571 6.067040 4.099308 1.422393 17 O 4.359303 6.381245 7.385342 5.130104 2.586295 18 H 1.081299 3.713178 5.564299 1.799700 2.376685 19 H 4.020384 5.611999 5.939255 5.098972 3.919178 16 17 18 19 16 S 0.000000 17 O 1.417885 0.000000 18 H 3.094860 3.789966 0.000000 19 H 3.058878 3.213663 3.735676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735875 0.6589903 0.5751414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4172672716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827269541458E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=5.41D-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 -0.000101537 -0.000144603 -0.000465453 2 6 0.000070046 0.000030386 -0.000003510 3 6 0.000549143 0.000161363 0.000629654 4 6 0.000817692 0.000165935 0.000691515 5 6 0.000732060 -0.000053594 0.000378811 6 6 0.000219852 -0.000181056 -0.000245683 7 1 0.000083040 0.000044122 0.000089464 8 1 -0.000044953 -0.000016063 -0.000082215 9 1 -0.000014152 0.000007308 -0.000012727 10 6 0.001126231 0.000249125 0.001735065 11 6 0.001518790 0.000354228 0.001579717 12 1 0.000086236 -0.000009517 0.000047504 13 1 0.000003225 -0.000028221 -0.000049865 14 1 0.000193017 0.000000706 0.000238827 15 8 -0.002025674 0.000211913 -0.001941752 16 16 -0.003174135 0.000461217 -0.002567235 17 8 -0.000250692 -0.001319670 -0.000303906 18 1 0.000104123 0.000039124 0.000077763 19 1 0.000107688 0.000027297 0.000204026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174135 RMS 0.000828701 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 = 0.006097673 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69221 # 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 2.762040 -1.150852 -0.457175 2 6 0 1.621372 -1.557006 0.135788 3 6 0 0.657543 -0.603527 0.706924 4 6 0 0.977425 0.838455 0.579610 5 6 0 2.224363 1.197910 -0.111057 6 6 0 3.070629 0.265839 -0.592190 7 1 0 -1.160075 -0.430595 1.846400 8 1 0 3.485905 -1.860373 -0.857196 9 1 0 1.377669 -2.614320 0.236434 10 6 0 -0.477601 -1.052120 1.282619 11 6 0 0.153735 1.808522 1.022693 12 1 0 2.432838 2.263782 -0.213048 13 1 0 3.998130 0.532577 -1.094879 14 1 0 0.344263 2.861835 0.865636 15 8 0 -1.539501 1.185288 -0.668571 16 16 0 -2.023959 -0.150651 -0.663494 17 8 0 -3.225264 -0.712205 -0.163594 18 1 0 -0.767082 1.628521 1.559980 19 1 0 -0.733798 -2.100569 1.344976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466494 1.471151 0.000000 4 C 2.866551 2.519897 1.482514 0.000000 5 C 2.434250 2.830917 2.523727 1.470063 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 4.605237 3.454192 2.152219 2.790009 4.235338 8 H 1.089688 2.134135 3.467818 3.954814 3.391358 9 H 2.130566 1.089694 2.187059 3.492795 3.920553 10 C 3.678573 2.444549 1.349523 2.487087 3.782272 11 C 4.213211 3.777213 2.484253 1.347522 2.438388 12 H 3.439141 3.921553 3.495638 2.185884 1.090846 13 H 2.183694 3.395567 3.961912 3.467294 2.134671 14 H 4.867969 4.657236 3.483113 2.139339 2.693947 15 O 4.899539 4.261254 3.149420 2.830753 3.804951 16 S 4.893746 3.988123 3.045258 3.395872 4.491330 17 O 6.010525 4.928814 3.980679 4.540870 5.774924 18 H 4.924279 4.228548 2.781960 2.151426 3.453482 19 H 4.046058 2.702670 2.141045 3.485962 4.663766 6 7 8 9 10 6 C 0.000000 7 H 4.932605 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442099 3.714941 2.491811 0.000000 10 C 4.223963 1.081626 4.576184 2.641400 0.000000 11 C 3.673688 2.723644 5.300767 4.655937 2.940990 12 H 2.131267 4.940649 4.304942 5.011116 4.658635 13 H 1.088165 6.015471 2.458674 4.306062 5.309984 14 H 4.037019 3.750337 5.927674 5.608217 4.020993 15 O 4.701544 3.013325 5.879314 4.875032 3.152899 16 S 5.112082 2.669127 5.772285 4.295417 2.644093 17 O 6.385808 2.895581 6.843915 4.996505 3.123577 18 H 4.606166 2.115759 6.008579 4.934919 2.710455 19 H 4.881205 1.794980 4.765831 2.439487 1.081096 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570723 2.494961 0.000000 14 H 1.081867 2.425567 4.756028 0.000000 15 O 2.473023 4.141271 5.592237 2.951808 0.000000 16 S 3.379932 5.088755 6.076055 4.125747 1.421077 17 O 4.379381 6.393205 7.388788 5.155056 2.587910 18 H 1.081196 3.713041 5.563867 1.799519 2.399902 19 H 4.021514 5.612716 5.939485 5.100729 3.937053 16 17 18 19 16 S 0.000000 17 O 1.417172 0.000000 18 H 3.112721 3.806883 0.000000 19 H 3.082312 3.226569 3.735431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611876 0.6554787 0.5732660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0290622117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866990895491E-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 -0.000113591 -0.000138770 -0.000454873 2 6 0.000063007 0.000035459 0.000008246 3 6 0.000534051 0.000163417 0.000605848 4 6 0.000793486 0.000153648 0.000662374 5 6 0.000718170 -0.000058685 0.000382629 6 6 0.000212775 -0.000177485 -0.000224558 7 1 0.000078433 0.000044689 0.000086462 8 1 -0.000046915 -0.000014834 -0.000080455 9 1 -0.000014325 0.000007932 -0.000010074 10 6 0.001012285 0.000278313 0.001544423 11 6 0.001384739 0.000313389 0.001402872 12 1 0.000085647 -0.000010477 0.000049899 13 1 0.000003829 -0.000027455 -0.000045422 14 1 0.000170368 0.000001832 0.000203828 15 8 -0.001909857 0.000215974 -0.001740215 16 16 -0.002951869 0.000409423 -0.002351911 17 8 -0.000211696 -0.001260962 -0.000296622 18 1 0.000098087 0.000035011 0.000078713 19 1 0.000093376 0.000029583 0.000178836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951869 RMS 0.000764384 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 = 0.005656348 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96145 # 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 2.760967 -1.152121 -0.461069 2 6 0 1.621983 -1.556745 0.135826 3 6 0 0.661903 -0.602184 0.712176 4 6 0 0.984057 0.839981 0.585332 5 6 0 2.230602 1.197451 -0.107749 6 6 0 3.072513 0.264333 -0.594089 7 1 0 -1.152940 -0.425332 1.854093 8 1 0 3.481499 -1.862352 -0.865732 9 1 0 1.376212 -2.613688 0.235465 10 6 0 -0.469038 -1.049624 1.295493 11 6 0 0.165507 1.810932 1.034354 12 1 0 2.441644 2.262995 -0.207764 13 1 0 3.998910 0.529726 -1.099565 14 1 0 0.361115 2.864313 0.884869 15 8 0 -1.551751 1.186522 -0.679366 16 16 0 -2.033145 -0.149238 -0.670915 17 8 0 -3.226762 -0.720397 -0.165421 18 1 0 -0.757973 1.631379 1.567037 19 1 0 -0.725221 -2.097734 1.361949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520576 1.483142 0.000000 5 C 2.434462 2.831138 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875451 2.466588 1.347609 7 H 4.605090 3.454379 2.151489 2.788821 4.234454 8 H 1.089655 2.134084 3.468132 3.955428 3.391412 9 H 2.130466 1.089706 2.187154 3.493426 3.920786 10 C 3.678172 2.444253 1.348885 2.487252 3.782393 11 C 4.213358 3.777556 2.484620 1.346994 2.438315 12 H 3.439353 3.921774 3.496144 2.185986 1.090838 13 H 2.183755 3.395487 3.962227 3.467633 2.134588 14 H 4.868529 4.657962 3.483805 2.139089 2.694198 15 O 4.910849 4.273482 3.167985 2.854799 3.825319 16 S 4.902379 3.998984 3.062905 3.414706 4.506691 17 O 6.010548 4.929560 3.988217 4.552956 5.784833 18 H 4.923822 4.228084 2.781302 2.150517 3.453228 19 H 4.046119 2.702853 2.140791 3.486392 4.664241 6 7 8 9 10 6 C 0.000000 7 H 4.931905 0.000000 8 H 2.182624 5.562418 0.000000 9 H 3.442180 3.715571 2.491862 0.000000 10 C 4.223694 1.081432 4.575824 2.641005 0.000000 11 C 3.673484 2.722343 5.300864 4.656318 2.941705 12 H 2.131172 4.939574 4.304964 5.011351 4.658895 13 H 1.088187 6.014797 2.458542 4.306031 5.309728 14 H 4.037189 3.748803 5.928134 5.608979 4.022024 15 O 4.716092 3.029115 5.887612 4.883798 3.173750 16 S 5.122957 2.688243 5.777890 4.303343 2.669061 17 O 6.390174 2.909681 6.840707 4.993259 3.138105 18 H 4.605639 2.113874 6.008132 4.934413 2.710166 19 H 4.881416 1.795014 4.765969 2.439507 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570567 2.494917 0.000000 14 H 1.081767 2.425702 4.756241 0.000000 15 O 2.505135 4.162741 5.605157 2.986783 0.000000 16 S 3.403569 5.104617 6.085262 4.151438 1.419883 17 O 4.399384 6.405721 7.392278 5.179394 2.589623 18 H 1.081113 3.713005 5.563483 1.799399 2.423698 19 H 4.022236 5.613287 5.939697 5.101925 3.954296 16 17 18 19 16 S 0.000000 17 O 1.416499 0.000000 18 H 3.131308 3.824551 0.000000 19 H 3.104808 3.238460 3.734892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490784 0.6519548 0.5713591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6438669376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903482095651E-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 -0.000121182 -0.000132235 -0.000436395 2 6 0.000055140 0.000039181 0.000015782 3 6 0.000512290 0.000162943 0.000574811 4 6 0.000762736 0.000142713 0.000628341 5 6 0.000698143 -0.000062670 0.000378979 6 6 0.000204993 -0.000172380 -0.000202048 7 1 0.000073480 0.000044095 0.000082524 8 1 -0.000047824 -0.000013443 -0.000077132 9 1 -0.000014439 0.000008385 -0.000008020 10 6 0.000906387 0.000293750 0.001369014 11 6 0.001265523 0.000282964 0.001244593 12 1 0.000084081 -0.000011407 0.000050825 13 1 0.000004381 -0.000026559 -0.000040916 14 1 0.000151338 0.000003204 0.000173893 15 8 -0.001802894 0.000217064 -0.001554194 16 16 -0.002730008 0.000356362 -0.002146243 17 8 -0.000174906 -0.001194610 -0.000287012 18 1 0.000092306 0.000032143 0.000077526 19 1 0.000080453 0.000030499 0.000155670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730008 RMS 0.000703111 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 = 0.005377755 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23070 # 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 2.759764 -1.153424 -0.465114 2 6 0 1.622545 -1.556433 0.135934 3 6 0 0.666447 -0.600710 0.717572 4 6 0 0.990996 0.841511 0.591219 5 6 0 2.237156 1.196933 -0.104191 6 6 0 3.074509 0.262718 -0.595951 7 1 0 -1.145576 -0.419867 1.862036 8 1 0 3.476734 -1.864428 -0.874638 9 1 0 1.374613 -2.612974 0.234600 10 6 0 -0.460708 -1.046803 1.307926 11 6 0 0.177229 1.813348 1.045640 12 1 0 2.451013 2.262113 -0.201975 13 1 0 3.999828 0.526713 -1.104170 14 1 0 0.377487 2.866688 0.902845 15 8 0 -1.564354 1.187899 -0.689866 16 16 0 -2.042373 -0.147896 -0.678294 17 8 0 -3.228157 -0.728848 -0.167329 18 1 0 -0.748441 1.634353 1.574562 19 1 0 -0.717165 -2.094523 1.378038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867778 2.521166 1.483677 0.000000 5 C 2.434659 2.831331 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 4.604933 3.454519 2.150797 2.787649 4.233552 8 H 1.089625 2.134042 3.468404 3.955975 3.391471 9 H 2.130382 1.089717 2.187229 3.493968 3.920989 10 C 3.677836 2.444019 1.348330 2.487336 3.782445 11 C 4.213503 3.777821 2.484882 1.346544 2.438315 12 H 3.439544 3.921969 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467927 2.134518 14 H 4.869071 4.658575 3.484346 2.138888 2.694544 15 O 4.922429 4.285981 3.186923 2.879406 3.846371 16 S 4.910912 4.009809 3.080777 3.433936 4.522447 17 O 6.010336 4.930129 3.995924 4.565377 5.795020 18 H 4.923361 4.227570 2.780620 2.149698 3.453019 19 H 4.046221 2.703073 2.140578 3.486716 4.664622 6 7 8 9 10 6 C 0.000000 7 H 4.931200 0.000000 8 H 2.182704 5.562543 0.000000 9 H 3.442247 3.716129 2.491916 0.000000 10 C 4.223429 1.081263 4.575537 2.640705 0.000000 11 C 3.673352 2.720948 5.300966 4.656591 2.942145 12 H 2.131090 4.938482 4.304987 5.011558 4.659061 13 H 1.088207 6.014114 2.458427 4.306007 5.309476 14 H 4.037447 3.747160 5.928594 5.609591 4.022695 15 O 4.731155 3.045076 5.896050 4.892729 3.194229 16 S 5.133991 2.707672 5.783215 4.311123 2.693468 17 O 6.394569 2.924198 6.837060 4.989686 3.152181 18 H 4.605156 2.111913 6.007675 4.933827 2.709702 19 H 4.881599 1.795066 4.766160 2.439626 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570490 2.494874 0.000000 14 H 1.081674 2.426035 4.756568 0.000000 15 O 2.536982 4.185110 5.618624 3.020895 0.000000 16 S 3.427107 5.121088 6.094642 4.176535 1.418797 17 O 4.419356 6.418725 7.395801 5.203251 2.591371 18 H 1.081047 3.713041 5.563141 1.799324 2.447994 19 H 4.022671 5.613740 5.939887 5.102714 3.970926 16 17 18 19 16 S 0.000000 17 O 1.415865 0.000000 18 H 3.150561 3.842902 0.000000 19 H 3.126346 3.249355 3.734183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372546 0.6484274 0.5694210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2617213804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936969097251E-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 -0.000124507 -0.000125303 -0.000411789 2 6 0.000046494 0.000041893 0.000019336 3 6 0.000485680 0.000160642 0.000538579 4 6 0.000727531 0.000133100 0.000591015 5 6 0.000673376 -0.000065661 0.000368921 6 6 0.000197288 -0.000166349 -0.000178833 7 1 0.000068496 0.000042720 0.000078080 8 1 -0.000047759 -0.000012017 -0.000072615 9 1 -0.000014567 0.000008720 -0.000006593 10 6 0.000810106 0.000299212 0.001211027 11 6 0.001160755 0.000259960 0.001105867 12 1 0.000081699 -0.000012264 0.000050454 13 1 0.000004932 -0.000025591 -0.000036447 14 1 0.000135521 0.000004470 0.000148836 15 8 -0.001704361 0.000215855 -0.001385840 16 16 -0.002515768 0.000304876 -0.001954400 17 8 -0.000140925 -0.001124898 -0.000275631 18 1 0.000086918 0.000030149 0.000075052 19 1 0.000069090 0.000030485 0.000134981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515768 RMS 0.000645923 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 = 0.005243094 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49996 # 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 2.758454 -1.154760 -0.469249 2 6 0 1.623041 -1.556071 0.136084 3 6 0 0.671126 -0.599113 0.723052 4 6 0 0.998201 0.843053 0.597228 5 6 0 2.243993 1.196358 -0.100428 6 6 0 3.076622 0.260999 -0.597748 7 1 0 -1.138027 -0.414245 1.870184 8 1 0 3.471674 -1.866589 -0.883779 9 1 0 1.372852 -2.612180 0.233790 10 6 0 -0.452609 -1.043706 1.319916 11 6 0 0.188950 1.815805 1.056591 12 1 0 2.460887 2.261133 -0.195780 13 1 0 4.000900 0.523543 -1.108648 14 1 0 0.393524 2.869015 0.919717 15 8 0 -1.577337 1.189412 -0.700071 16 16 0 -2.051616 -0.146637 -0.685623 17 8 0 -3.229437 -0.737523 -0.169305 18 1 0 -0.738513 1.637493 1.582485 19 1 0 -0.709614 -2.090996 1.393245 --------------------------------------------------------------------- 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 2.868297 2.521681 1.484134 0.000000 5 C 2.434842 2.831499 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 4.604766 3.454615 2.150144 2.786518 4.232660 8 H 1.089595 2.134007 3.468641 3.956465 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921167 10 C 3.677550 2.443829 1.347846 2.487365 3.782450 11 C 4.213644 3.778029 2.485070 1.346160 2.438362 12 H 3.439718 3.922138 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134457 14 H 4.869588 4.659096 3.484774 2.138727 2.694942 15 O 4.934320 4.298750 3.206196 2.904539 3.868098 16 S 4.919340 4.020549 3.098778 3.453487 4.538540 17 O 6.009900 4.930499 4.003729 4.578069 5.805435 18 H 4.922913 4.227040 2.779948 2.148963 3.452845 19 H 4.046346 2.703309 2.140400 3.486964 4.664927 6 7 8 9 10 6 C 0.000000 7 H 4.930508 0.000000 8 H 2.182776 5.562639 0.000000 9 H 3.442303 3.716613 2.491972 0.000000 10 C 4.223170 1.081116 4.575304 2.640471 0.000000 11 C 3.673269 2.719545 5.301070 4.656788 2.942404 12 H 2.131020 4.937411 4.305011 5.011739 4.659158 13 H 1.088226 6.013439 2.458328 4.305988 5.309231 14 H 4.037754 3.745508 5.929043 5.610087 4.023119 15 O 4.746763 3.061196 5.904694 4.901818 3.214371 16 S 5.145164 2.727344 5.788284 4.318704 2.717304 17 O 6.398984 2.939051 6.833019 4.985768 3.165802 18 H 4.604716 2.109978 6.007223 4.933210 2.709153 19 H 4.881754 1.795133 4.766379 2.439802 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 2.426487 4.756959 0.000000 15 O 2.568657 4.208343 5.632677 3.054353 0.000000 16 S 3.450598 5.138091 6.104182 4.201188 1.417807 17 O 4.439333 6.432140 7.399353 5.226752 2.593111 18 H 1.080995 3.713127 5.562834 1.799282 2.472745 19 H 4.022915 5.614098 5.940052 5.103219 3.986978 16 17 18 19 16 S 0.000000 17 O 1.415271 0.000000 18 H 3.170437 3.861887 0.000000 19 H 3.146934 3.259288 3.733400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257117 0.6449034 0.5674529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826620820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967700357137E-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 -0.000124061 -0.000118225 -0.000382936 2 6 0.000037276 0.000043796 0.000019550 3 6 0.000455998 0.000157055 0.000499234 4 6 0.000689670 0.000124653 0.000551870 5 6 0.000645086 -0.000067707 0.000353678 6 6 0.000190114 -0.000159876 -0.000155567 7 1 0.000063688 0.000040890 0.000073477 8 1 -0.000046852 -0.000010652 -0.000067300 9 1 -0.000014745 0.000008974 -0.000005750 10 6 0.000723912 0.000297884 0.001070825 11 6 0.001069076 0.000241808 0.000986072 12 1 0.000078663 -0.000012998 0.000048998 13 1 0.000005510 -0.000024597 -0.000032095 14 1 0.000122393 0.000005458 0.000128161 15 8 -0.001613348 0.000212770 -0.001235632 16 16 -0.002313784 0.000257102 -0.001778357 17 8 -0.000109850 -0.001054922 -0.000263050 18 1 0.000081989 0.000028686 0.000071939 19 1 0.000059267 0.000029901 0.000116884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313784 RMS 0.000593302 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 = 0.005229314 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76921 # 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 2.757064 -1.156125 -0.473416 2 6 0 1.623457 -1.555660 0.136245 3 6 0 0.675895 -0.597404 0.728560 4 6 0 1.005633 0.844611 0.603315 5 6 0 2.251079 1.195725 -0.096512 6 6 0 3.078859 0.259183 -0.599452 7 1 0 -1.130326 -0.408498 1.878504 8 1 0 3.466389 -1.868828 -0.893022 9 1 0 1.370908 -2.611306 0.232983 10 6 0 -0.444738 -1.040373 1.331474 11 6 0 0.200714 1.818328 1.067253 12 1 0 2.471196 2.260055 -0.189287 13 1 0 4.002144 0.520220 -1.112952 14 1 0 0.409348 2.871331 0.935644 15 8 0 -1.590717 1.191057 -0.709986 16 16 0 -2.060852 -0.145467 -0.692894 17 8 0 -3.230592 -0.746393 -0.171339 18 1 0 -0.728204 1.640826 1.590766 19 1 0 -0.702545 -2.087198 1.407599 --------------------------------------------------------------------- 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 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467315 1.347323 7 H 4.604592 3.454673 2.149531 2.785446 4.231798 8 H 1.089567 2.133978 3.468849 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494844 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782421 11 C 4.213782 3.778196 2.485210 1.345829 2.438438 12 H 3.439874 3.922284 3.497230 2.186224 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.870074 4.659544 3.485119 2.138596 2.695362 15 O 4.946557 4.311783 3.225761 2.930157 3.890472 16 S 4.927669 4.031160 3.116819 3.473290 4.554912 17 O 6.009256 4.930650 4.011565 4.590967 5.816024 18 H 4.922487 4.226519 2.779310 2.148303 3.452702 19 H 4.046481 2.703546 2.140251 3.487154 4.665172 6 7 8 9 10 6 C 0.000000 7 H 4.929837 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717024 2.492028 0.000000 10 C 4.222920 1.080989 4.575111 2.640281 0.000000 11 C 3.673222 2.718188 5.301173 4.656932 2.942548 12 H 2.130957 4.936384 4.305035 5.011896 4.659207 13 H 1.088244 6.012783 2.458241 4.305972 5.308994 14 H 4.038084 3.743910 5.929471 5.610494 4.023378 15 O 4.762935 3.077469 5.913605 4.911047 3.234208 16 S 5.156462 2.747208 5.793136 4.326037 2.740574 17 O 6.403408 2.954174 6.828634 4.981484 3.178970 18 H 4.604315 2.108133 6.006787 4.932593 2.708582 19 H 4.881882 1.795210 4.766609 2.440004 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570475 2.494791 0.000000 14 H 1.081511 2.427003 4.757378 0.000000 15 O 2.600244 4.232377 5.647344 3.087342 0.000000 16 S 3.474087 5.155542 6.113878 4.225529 1.416903 17 O 4.459345 6.445885 7.402932 5.250000 2.594811 18 H 1.080953 3.713245 5.562556 1.799264 2.497935 19 H 4.023039 5.614381 5.940193 5.103534 4.002495 16 17 18 19 16 S 0.000000 17 O 1.414717 0.000000 18 H 3.190908 3.881465 0.000000 19 H 3.166605 3.268306 3.732609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144458 0.6413888 0.5654562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067435576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995926517777E-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=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120545 -0.000111190 -0.000351660 2 6 0.000027779 0.000045030 0.000017299 3 6 0.000424843 0.000152553 0.000458703 4 6 0.000650629 0.000117179 0.000512276 5 6 0.000614335 -0.000068854 0.000334569 6 6 0.000183615 -0.000153318 -0.000132905 7 1 0.000059187 0.000038830 0.000068898 8 1 -0.000045265 -0.000009408 -0.000061560 9 1 -0.000014965 0.000009177 -0.000005380 10 6 0.000647539 0.000292184 0.000947698 11 6 0.000988756 0.000226576 0.000883584 12 1 0.000075135 -0.000013562 0.000046704 13 1 0.000006111 -0.000023606 -0.000027943 14 1 0.000111426 0.000006110 0.000111227 15 8 -0.001528826 0.000208164 -0.001102963 16 16 -0.002126597 0.000214399 -0.001618664 17 8 -0.000081553 -0.000986757 -0.000249782 18 1 0.000077527 0.000027490 0.000068621 19 1 0.000050870 0.000029001 0.000101276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126597 RMS 0.000545356 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 = 0.005307224 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03847 # 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 2.755620 -1.157518 -0.477559 2 6 0 1.623779 -1.555200 0.136389 3 6 0 0.680714 -0.595588 0.734047 4 6 0 1.013255 0.846187 0.609440 5 6 0 2.258377 1.195036 -0.092493 6 6 0 3.081224 0.257274 -0.601040 7 1 0 -1.122497 -0.402649 1.886970 8 1 0 3.460946 -1.871138 -0.902246 9 1 0 1.368762 -2.610354 0.232129 10 6 0 -0.437088 -1.036835 1.342615 11 6 0 0.212550 1.820926 1.077676 12 1 0 2.481866 2.258879 -0.182609 13 1 0 4.003575 0.516748 -1.117040 14 1 0 0.425058 2.873659 0.950778 15 8 0 -1.604498 1.192827 -0.719622 16 16 0 -2.070067 -0.144387 -0.700104 17 8 0 -3.231611 -0.755433 -0.173416 18 1 0 -0.717522 1.644364 1.599387 19 1 0 -0.695931 -2.083165 1.421146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472217 0.000000 4 C 2.869188 2.522534 1.484866 0.000000 5 C 2.435167 2.831767 2.525574 1.471304 0.000000 6 C 1.457019 2.439880 2.876157 2.467504 1.347254 7 H 4.604412 3.454698 2.148959 2.784440 4.230978 8 H 1.089540 2.133954 3.469030 3.957302 3.391651 9 H 2.130203 1.089747 2.187376 3.495201 3.921453 10 C 3.677088 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778335 2.485317 1.345544 2.438533 12 H 3.440015 3.922407 3.497484 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.870529 4.659931 3.485399 2.138487 2.695783 15 O 4.959167 4.325064 3.245577 2.956212 3.913451 16 S 4.935910 4.041610 3.134831 3.493281 4.571507 17 O 6.008419 4.930560 4.019369 4.604013 5.826735 18 H 4.922089 4.226022 2.778716 2.147713 3.452583 19 H 4.046616 2.703775 2.140126 3.487304 4.665366 6 7 8 9 10 6 C 0.000000 7 H 4.929194 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442382 3.717368 2.492084 0.000000 10 C 4.222680 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716908 5.301273 4.657040 2.942621 12 H 2.130900 4.935415 4.305057 5.012030 4.659220 13 H 1.088262 6.012152 2.458166 4.305957 5.308767 14 H 4.038418 3.742402 5.929874 5.610832 4.023530 15 O 4.779677 3.093895 5.922833 4.920395 3.253776 16 S 5.167876 2.767226 5.797813 4.333081 2.763292 17 O 6.407833 2.969513 6.823951 4.976809 3.191692 18 H 4.603951 2.106412 6.006373 4.931998 2.708026 19 H 4.881986 1.795295 4.766836 2.440214 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570506 2.494750 0.000000 14 H 1.081439 2.427546 4.757802 0.000000 15 O 2.631815 4.257138 5.662641 3.120021 0.000000 16 S 3.497612 5.173353 6.123729 4.249666 1.416077 17 O 4.479408 6.459875 7.406536 5.273078 2.596449 18 H 1.080921 3.713384 5.562306 1.799263 2.523571 19 H 4.023088 5.614603 5.940310 5.103721 4.017524 16 17 18 19 16 S 0.000000 17 O 1.414200 0.000000 18 H 3.211957 3.901602 0.000000 19 H 3.185406 3.276458 3.731851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034521 0.6378885 0.5634330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1340452403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102188828404E-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=1.44D-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 -0.000114773 -0.000104361 -0.000319567 2 6 0.000018429 0.000045683 0.000013555 3 6 0.000393486 0.000147414 0.000418620 4 6 0.000611536 0.000110482 0.000473377 5 6 0.000582069 -0.000069179 0.000312946 6 6 0.000177685 -0.000146870 -0.000111533 7 1 0.000055054 0.000036678 0.000064454 8 1 -0.000043172 -0.000008315 -0.000055704 9 1 -0.000015194 0.000009343 -0.000005340 10 6 0.000580333 0.000283781 0.000840320 11 6 0.000918011 0.000212969 0.000796276 12 1 0.000071276 -0.000013931 0.000043827 13 1 0.000006717 -0.000022638 -0.000024058 14 1 0.000102164 0.000006442 0.000097386 15 8 -0.001449833 0.000202342 -0.000986547 16 16 -0.001955254 0.000177422 -0.001475010 17 8 -0.000055759 -0.000921606 -0.000236264 18 1 0.000073491 0.000026390 0.000065324 19 1 0.000043736 0.000027954 0.000087937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955254 RMS 0.000501948 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 = 0.005447031 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30773 # 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 2.754146 -1.158936 -0.481631 2 6 0 1.623998 -1.554695 0.136497 3 6 0 0.685551 -0.593676 0.739470 4 6 0 1.021032 0.847782 0.615567 5 6 0 2.265849 1.194293 -0.088420 6 6 0 3.083720 0.255278 -0.602494 7 1 0 -1.114558 -0.396713 1.895561 8 1 0 3.455406 -1.873512 -0.911348 9 1 0 1.366399 -2.609326 0.231187 10 6 0 -0.429648 -1.033119 1.353361 11 6 0 0.224482 1.823600 1.087908 12 1 0 2.492825 2.257610 -0.175846 13 1 0 4.005205 0.513134 -1.120881 14 1 0 0.440728 2.876008 0.965260 15 8 0 -1.618675 1.194714 -0.728992 16 16 0 -2.079248 -0.143394 -0.707253 17 8 0 -3.232482 -0.764622 -0.175527 18 1 0 -0.706475 1.648100 1.608345 19 1 0 -0.689741 -2.078928 1.433941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435311 2.831872 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 4.604226 3.454695 2.148426 2.783504 4.230205 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921566 10 C 3.676897 2.443412 1.346715 2.487288 3.782302 11 C 4.214045 3.778453 2.485401 1.345296 2.438638 12 H 3.440143 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134317 14 H 4.870952 4.660269 3.485632 2.138397 2.696196 15 O 4.972165 4.338578 3.265606 2.982659 3.936987 16 S 4.944080 4.051879 3.152757 3.513406 4.588271 17 O 6.007403 4.930211 4.027087 4.617148 5.837515 18 H 4.921722 4.225558 2.778173 2.147184 3.452487 19 H 4.046747 2.703992 2.140022 3.487422 4.665520 6 7 8 9 10 6 C 0.000000 7 H 4.928580 0.000000 8 H 2.182954 5.562754 0.000000 9 H 3.442408 3.717653 2.492139 0.000000 10 C 4.222451 1.080784 4.574801 2.639979 0.000000 11 C 3.673191 2.715718 5.301371 4.657121 2.942651 12 H 2.130849 4.934508 4.305078 5.012143 4.659209 13 H 1.088278 6.011548 2.458102 4.305942 5.308549 14 H 4.038748 3.740999 5.930252 5.611116 4.023612 15 O 4.796984 3.110475 5.932417 4.929841 3.273105 16 S 5.179397 2.787371 5.802358 4.339813 2.785484 17 O 6.412246 2.985024 6.819011 4.971726 3.203976 18 H 4.603622 2.104825 6.005985 4.931435 2.707506 19 H 4.882069 1.795386 4.767055 2.440421 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428095 4.758220 0.000000 15 O 2.663429 4.282541 5.678570 3.152519 0.000000 16 S 3.521199 5.191442 6.133734 4.273683 1.415322 17 O 4.499529 6.474027 7.410159 5.296041 2.598017 18 H 1.080896 3.713538 5.562081 1.799274 2.549669 19 H 4.023092 5.614776 5.940406 5.103824 4.032113 16 17 18 19 16 S 0.000000 17 O 1.413720 0.000000 18 H 3.233567 3.922262 0.000000 19 H 3.203394 3.283797 3.731145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927245 0.6344064 0.5613860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7646701119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104580957668E-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=1.86D-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 -0.000107516 -0.000097822 -0.000287965 2 6 0.000009609 0.000045838 0.000009207 3 6 0.000362959 0.000141811 0.000380303 4 6 0.000573230 0.000104380 0.000436118 5 6 0.000549097 -0.000068793 0.000290016 6 6 0.000172066 -0.000140646 -0.000091993 7 1 0.000051299 0.000034516 0.000060208 8 1 -0.000040753 -0.000007375 -0.000049990 9 1 -0.000015383 0.000009479 -0.000005486 10 6 0.000521410 0.000273733 0.000747067 11 6 0.000855181 0.000200198 0.000721837 12 1 0.000067227 -0.000014099 0.000040598 13 1 0.000007270 -0.000021696 -0.000020525 14 1 0.000094218 0.000006500 0.000086024 15 8 -0.001375589 0.000195569 -0.000884731 16 16 -0.001799668 0.000146295 -0.001346582 17 8 -0.000032194 -0.000860031 -0.000222862 18 1 0.000069833 0.000025293 0.000062157 19 1 0.000037702 0.000026848 0.000076598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799668 RMS 0.000462795 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 = 0.005631079 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57699 # 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 2.752663 -1.160378 -0.485596 2 6 0 1.624110 -1.554146 0.136555 3 6 0 0.690381 -0.591677 0.744803 4 6 0 1.028934 0.849392 0.621669 5 6 0 2.273458 1.193499 -0.084337 6 6 0 3.086344 0.253199 -0.603805 7 1 0 -1.106524 -0.390704 1.904262 8 1 0 3.449820 -1.875945 -0.920248 9 1 0 1.363814 -2.608224 0.230131 10 6 0 -0.422409 -1.029247 1.363736 11 6 0 0.236523 1.826345 1.097993 12 1 0 2.504001 2.256252 -0.169091 13 1 0 4.007035 0.509385 -1.124459 14 1 0 0.456406 2.878379 0.979208 15 8 0 -1.633236 1.196714 -0.738112 16 16 0 -2.088391 -0.142481 -0.714343 17 8 0 -3.233193 -0.773941 -0.177661 18 1 0 -0.695072 1.652019 1.617642 19 1 0 -0.683946 -2.074513 1.446045 --------------------------------------------------------------------- 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 2.869922 2.523205 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 4.604035 3.454670 2.147930 2.782636 4.229479 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921663 10 C 3.676724 2.443303 1.346420 2.487237 3.782223 11 C 4.214170 3.778555 2.485470 1.345079 2.438750 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963164 3.468955 2.134281 14 H 4.871345 4.660566 3.485825 2.138320 2.696595 15 O 4.985555 4.352306 3.285814 3.009450 3.961021 16 S 4.952195 4.061956 3.170561 3.533618 4.605158 17 O 6.006216 4.929588 4.034674 4.630321 5.848311 18 H 4.921388 4.225129 2.777679 2.146712 3.452411 19 H 4.046870 2.704195 2.139934 3.487517 4.665641 6 7 8 9 10 6 C 0.000000 7 H 4.927996 0.000000 8 H 2.183004 5.562739 0.000000 9 H 3.442426 3.717886 2.492193 0.000000 10 C 4.222230 1.080703 4.574673 2.639852 0.000000 11 C 3.673198 2.714618 5.301465 4.657185 2.942655 12 H 2.130802 4.933665 4.305097 5.012238 4.659178 13 H 1.088294 6.010973 2.458046 4.305928 5.308340 14 H 4.039068 3.739703 5.930604 5.611356 4.023645 15 O 4.814841 3.127213 5.942379 4.939368 3.292229 16 S 5.191017 2.807627 5.806813 4.346221 2.807180 17 O 6.416632 3.000666 6.813847 4.966222 3.215835 18 H 4.603328 2.103369 6.005626 4.930909 2.707029 19 H 4.882132 1.795479 4.767263 2.440618 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428637 4.758625 0.000000 15 O 2.695128 4.308496 5.695116 3.184932 0.000000 16 S 3.544865 5.209730 6.143887 4.297640 1.414629 17 O 4.519703 6.488262 7.413789 5.318923 2.599510 18 H 1.080876 3.713701 5.561883 1.799294 2.576243 19 H 4.023070 5.614908 5.940482 5.103869 4.046309 16 17 18 19 16 S 0.000000 17 O 1.413274 0.000000 18 H 3.255722 3.943407 0.000000 19 H 3.220635 3.290375 3.730497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822546 0.6309460 0.5593183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3987342228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106789400217E-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 -0.000099512 -0.000091627 -0.000257842 2 6 0.000001691 0.000045562 0.000005019 3 6 0.000333963 0.000135862 0.000344643 4 6 0.000536286 0.000098704 0.000401165 5 6 0.000516092 -0.000067825 0.000266792 6 6 0.000166442 -0.000134656 -0.000074721 7 1 0.000047903 0.000032387 0.000056190 8 1 -0.000038161 -0.000006575 -0.000044585 9 1 -0.000015478 0.000009590 -0.000005682 10 6 0.000469870 0.000262675 0.000666310 11 6 0.000798796 0.000187844 0.000658014 12 1 0.000063111 -0.000014081 0.000037222 13 1 0.000007722 -0.000020778 -0.000017392 14 1 0.000087286 0.000006341 0.000076622 15 8 -0.001305429 0.000188106 -0.000795694 16 16 -0.001659091 0.000120745 -0.001232307 17 8 -0.000010583 -0.000802154 -0.000209867 18 1 0.000066482 0.000024151 0.000059124 19 1 0.000032609 0.000025730 0.000066988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659091 RMS 0.000427529 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 = 0.005846949 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84626 # 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 2.751187 -1.161842 -0.489427 2 6 0 1.624114 -1.553556 0.136558 3 6 0 0.695185 -0.589600 0.750027 4 6 0 1.036936 0.851015 0.627727 5 6 0 2.281168 1.192657 -0.080278 6 6 0 3.089089 0.251044 -0.604971 7 1 0 -1.098406 -0.384633 1.913059 8 1 0 3.444230 -1.878430 -0.928889 9 1 0 1.361011 -2.607051 0.228953 10 6 0 -0.415356 -1.025240 1.373769 11 6 0 0.248677 1.829150 1.107965 12 1 0 2.515329 2.254811 -0.162416 13 1 0 4.009059 0.505510 -1.127771 14 1 0 0.472124 2.880768 0.992718 15 8 0 -1.648161 1.198819 -0.746996 16 16 0 -2.097491 -0.141638 -0.721381 17 8 0 -3.233732 -0.783374 -0.179807 18 1 0 -0.683326 1.656098 1.627276 19 1 0 -0.678513 -2.069941 1.457521 --------------------------------------------------------------------- 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 2.523487 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.603842 3.454627 2.147469 2.781832 4.228800 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187453 3.496035 3.921745 10 C 3.676568 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778645 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498021 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871712 4.660828 3.485988 2.138254 2.696976 15 O 4.999333 4.366236 3.306175 3.036540 3.985496 16 S 4.960272 4.071844 3.188221 3.553883 4.622122 17 O 6.004862 4.928685 4.042095 4.643484 5.859072 18 H 4.921087 4.224736 2.777232 2.146289 3.452353 19 H 4.046986 2.704383 2.139861 3.487593 4.665735 6 7 8 9 10 6 C 0.000000 7 H 4.927441 0.000000 8 H 2.183051 5.562701 0.000000 9 H 3.442439 3.718075 2.492246 0.000000 10 C 4.222019 1.080634 4.574557 2.639736 0.000000 11 C 3.673215 2.713603 5.301555 4.657234 2.942641 12 H 2.130760 4.932883 4.305116 5.012316 4.659132 13 H 1.088310 6.010424 2.457998 4.305913 5.308139 14 H 4.039377 3.738507 5.930932 5.611561 4.023646 15 O 4.833217 3.144112 5.952730 4.948963 3.311176 16 S 5.202726 2.827983 5.811212 4.352313 2.828424 17 O 6.420970 3.016405 6.808484 4.960297 3.227281 18 H 4.603066 2.102033 6.005297 4.930421 2.706593 19 H 4.882179 1.795575 4.767457 2.440804 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429165 4.759016 0.000000 15 O 2.726938 4.334916 5.712251 3.217323 0.000000 16 S 3.568615 5.228146 6.154178 4.321574 1.413994 17 O 4.539913 6.502505 7.417404 5.341734 2.600928 18 H 1.080861 3.713872 5.561709 1.799319 2.603301 19 H 4.023031 5.615007 5.940540 5.103874 4.060161 16 17 18 19 16 S 0.000000 17 O 1.412859 0.000000 18 H 3.278400 3.964990 0.000000 19 H 3.237200 3.296247 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): 1.7720313 0.6275102 0.5572332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363581538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108832342498E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.000091350 -0.000085806 -0.000229851 2 6 -0.000005035 0.000044907 0.000001534 3 6 0.000306968 0.000129643 0.000312228 4 6 0.000501047 0.000093319 0.000368882 5 6 0.000483608 -0.000066428 0.000244058 6 6 0.000160513 -0.000128847 -0.000059965 7 1 0.000044835 0.000030302 0.000052415 8 1 -0.000035533 -0.000005893 -0.000039600 9 1 -0.000015445 0.000009665 -0.000005831 10 6 0.000424817 0.000250985 0.000596496 11 6 0.000747588 0.000175711 0.000602774 12 1 0.000059022 -0.000013905 0.000033853 13 1 0.000008028 -0.000019879 -0.000014691 14 1 0.000081134 0.000006022 0.000068741 15 8 -0.001238810 0.000180188 -0.000717605 16 16 -0.001532368 0.000100287 -0.001130986 17 8 0.000009290 -0.000747839 -0.000197498 18 1 0.000063370 0.000022951 0.000056193 19 1 0.000028322 0.000024615 0.000058853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532368 RMS 0.000395750 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 = 0.006094503 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.11552 # 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 2.749731 -1.163327 -0.493108 2 6 0 1.624016 -1.552930 0.136511 3 6 0 0.699954 -0.587457 0.755139 4 6 0 1.045013 0.852645 0.633728 5 6 0 2.288947 1.191768 -0.076273 6 6 0 3.091942 0.248818 -0.606001 7 1 0 -1.090215 -0.378514 1.921941 8 1 0 3.438667 -1.880962 -0.937237 9 1 0 1.358005 -2.605812 0.227660 10 6 0 -0.408474 -1.021119 1.383490 11 6 0 0.260940 1.832001 1.117850 12 1 0 2.526751 2.253293 -0.155880 13 1 0 4.011259 0.501518 -1.130834 14 1 0 0.487894 2.883167 1.005863 15 8 0 -1.663427 1.201023 -0.755657 16 16 0 -2.106548 -0.140852 -0.728376 17 8 0 -3.234086 -0.792901 -0.181961 18 1 0 -0.671257 1.660308 1.637238 19 1 0 -0.673408 -2.065236 1.468433 --------------------------------------------------------------------- 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 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603648 3.454572 2.147043 2.781087 4.228165 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676425 2.443112 1.345921 2.487119 3.782044 11 C 4.214410 3.778725 2.485572 1.344724 2.438984 12 H 3.440455 3.922723 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.872056 4.661062 3.486124 2.138196 2.697339 15 O 5.013486 4.380354 3.326670 3.063888 4.010351 16 S 4.968324 4.081556 3.205733 3.574171 4.639126 17 O 6.003340 4.927497 4.049326 4.656594 5.869752 18 H 4.920818 4.224377 2.776827 2.145911 3.452312 19 H 4.047093 2.704557 2.139800 3.487655 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926913 0.000000 8 H 2.183094 5.562645 0.000000 9 H 3.442447 3.718229 2.492298 0.000000 10 C 4.221816 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712666 5.301644 4.657271 2.942613 12 H 2.130720 4.932159 4.305133 5.012381 4.659075 13 H 1.088324 6.009902 2.457957 4.305899 5.307946 14 H 4.039674 3.737404 5.931241 5.611736 4.023621 15 O 4.852075 3.161177 5.963469 4.958624 3.329981 16 S 5.214510 2.848438 5.815583 4.358114 2.849264 17 O 6.425234 3.032212 6.802937 4.953962 3.238334 18 H 4.602836 2.100804 6.004997 4.929969 2.706195 19 H 4.882211 1.795670 4.767637 2.440979 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429676 4.759393 0.000000 15 O 2.758867 4.361720 5.729933 3.249730 0.000000 16 S 3.592450 5.246631 6.164590 4.345504 1.413410 17 O 4.560135 6.516688 7.420978 5.364470 2.602274 18 H 1.080849 3.714049 5.561562 1.799347 2.630834 19 H 4.022981 5.615078 5.940582 5.103850 4.073716 16 17 18 19 16 S 0.000000 17 O 1.412474 0.000000 18 H 3.301571 3.986956 0.000000 19 H 3.253170 3.301471 3.729367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620405 0.6241014 0.5551344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776513776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110725796077E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.000083458 -0.000080351 -0.000204347 2 6 -0.000010429 0.000043921 -0.000000924 3 6 0.000282224 0.000123201 0.000283307 4 6 0.000467704 0.000088103 0.000339415 5 6 0.000452017 -0.000064734 0.000222331 6 6 0.000154078 -0.000123164 -0.000047781 7 1 0.000042061 0.000028270 0.000048889 8 1 -0.000032972 -0.000005302 -0.000035092 9 1 -0.000015259 0.000009698 -0.000005865 10 6 0.000385461 0.000238873 0.000536243 11 6 0.000700503 0.000163748 0.000554340 12 1 0.000055034 -0.000013608 0.000030607 13 1 0.000008159 -0.000018991 -0.000012424 14 1 0.000075575 0.000005594 0.000062033 15 8 -0.001175283 0.000172020 -0.000648705 16 16 -0.001418197 0.000084323 -0.001041385 17 8 0.000027627 -0.000696805 -0.000185928 18 1 0.000060433 0.000021696 0.000053316 19 1 0.000024723 0.000023507 0.000051970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418197 RMS 0.000367052 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 = 0.006376023 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38478 # 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 2.748299 -1.164830 -0.496632 2 6 0 1.623828 -1.552272 0.136426 3 6 0 0.704684 -0.585259 0.760143 4 6 0 1.053149 0.854277 0.639669 5 6 0 2.296768 1.190836 -0.072341 6 6 0 3.094887 0.246528 -0.606909 7 1 0 -1.081956 -0.372361 1.930906 8 1 0 3.433149 -1.883533 -0.945278 9 1 0 1.354819 -2.604513 0.226275 10 6 0 -0.401746 -1.016904 1.392937 11 6 0 0.273302 1.834884 1.127665 12 1 0 2.538218 2.251704 -0.149520 13 1 0 4.013609 0.497423 -1.133675 14 1 0 0.503715 2.885564 1.018695 15 8 0 -1.679009 1.203321 -0.764103 16 16 0 -2.115562 -0.140108 -0.735343 17 8 0 -3.234242 -0.802508 -0.184116 18 1 0 -0.658892 1.664623 1.647509 19 1 0 -0.668594 -2.060420 1.478847 --------------------------------------------------------------------- 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 2.870803 2.523966 1.486004 0.000000 5 C 2.435789 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 4.603456 3.454506 2.146647 2.780397 4.227572 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921877 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214526 3.778796 2.485610 1.344578 2.439104 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 4.872378 4.661270 3.486237 2.138145 2.697685 15 O 5.027995 4.394653 3.347288 3.091455 4.035529 16 S 4.976363 4.091116 3.223108 3.594466 4.656141 17 O 6.001645 4.926027 4.056348 4.669612 5.880306 18 H 4.920579 4.224050 2.776460 2.145574 3.452287 19 H 4.047191 2.704719 2.139749 3.487704 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926413 0.000000 8 H 2.183134 5.562575 0.000000 9 H 3.442451 3.718352 2.492349 0.000000 10 C 4.221621 1.080524 4.574353 2.639531 0.000000 11 C 3.673277 2.711799 5.301730 4.657298 2.942576 12 H 2.130684 4.931486 4.305150 5.012435 4.659008 13 H 1.088339 6.009407 2.457921 4.305884 5.307759 14 H 4.039960 3.736383 5.931531 5.611885 4.023576 15 O 4.871370 3.178414 5.974584 4.968357 3.348674 16 S 5.226353 2.869000 5.819948 4.363663 2.869758 17 O 6.429394 3.048061 6.797212 4.947235 3.249015 18 H 4.602636 2.099667 6.004728 4.929550 2.705830 19 H 4.882231 1.795764 4.767805 2.441142 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430167 4.759756 0.000000 15 O 2.790909 4.388830 5.748111 3.282163 0.000000 16 S 3.616360 5.265133 6.175100 4.369434 1.412872 17 O 4.580335 6.530751 7.424475 5.387110 2.603553 18 H 1.080839 3.714229 5.561440 1.799377 2.658818 19 H 4.022921 5.615126 5.940611 5.103803 4.087025 16 17 18 19 16 S 0.000000 17 O 1.412115 0.000000 18 H 3.325195 4.009241 0.000000 19 H 3.268631 3.306106 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): 1.7522656 0.6207217 0.5530255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227031791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112483701079E-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=6.11D-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 -0.000076130 -0.000075258 -0.000181465 2 6 -0.000014430 0.000042636 -0.000002227 3 6 0.000259787 0.000116558 0.000257901 4 6 0.000436301 0.000082981 0.000312702 5 6 0.000421601 -0.000062866 0.000201935 6 6 0.000147019 -0.000117542 -0.000038068 7 1 0.000039550 0.000026288 0.000045620 8 1 -0.000030545 -0.000004776 -0.000031067 9 1 -0.000014911 0.000009676 -0.000005747 10 6 0.000351127 0.000226472 0.000484337 11 6 0.000656684 0.000151960 0.000511221 12 1 0.000051191 -0.000013224 0.000027551 13 1 0.000008105 -0.000018105 -0.000010572 14 1 0.000070471 0.000005103 0.000056220 15 8 -0.001114472 0.000163765 -0.000587387 16 16 -0.001315253 0.000072267 -0.000962278 17 8 0.000044583 -0.000648742 -0.000175281 18 1 0.000057607 0.000020399 0.000050443 19 1 0.000021717 0.000022406 0.000046162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315253 RMS 0.000341051 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 = 0.006701583 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65405 # 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 2.746895 -1.166349 -0.500001 2 6 0 1.623563 -1.551588 0.136320 3 6 0 0.709375 -0.583021 0.765054 4 6 0 1.061325 0.855903 0.645548 5 6 0 2.304605 1.189863 -0.068497 6 6 0 3.097903 0.244180 -0.607715 7 1 0 -1.073634 -0.366192 1.939952 8 1 0 3.427686 -1.886137 -0.953012 9 1 0 1.351484 -2.603163 0.224831 10 6 0 -0.395149 -1.012617 1.402147 11 6 0 0.285747 1.837782 1.137417 12 1 0 2.549690 2.250050 -0.143364 13 1 0 4.016079 0.493236 -1.136331 14 1 0 0.519572 2.887948 1.031249 15 8 0 -1.694880 1.205710 -0.772339 16 16 0 -2.124539 -0.139391 -0.742297 17 8 0 -3.234188 -0.812178 -0.186272 18 1 0 -0.646265 1.669012 1.658058 19 1 0 -0.664032 -2.055517 1.488831 --------------------------------------------------------------------- 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 2.524171 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 4.603266 3.454435 2.146280 2.779757 4.227017 8 H 1.089399 2.133876 3.469737 3.959020 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 4.214640 3.778859 2.485639 1.344449 2.439225 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963317 3.469465 2.134175 14 H 4.872681 4.661456 3.486331 2.138099 2.698013 15 O 5.042836 4.409129 3.368022 3.119204 4.060976 16 S 4.984398 4.100553 3.240367 3.614755 4.673140 17 O 5.999768 4.924280 4.063154 4.682505 5.890693 18 H 4.920369 4.223751 2.776125 2.145272 3.452276 19 H 4.047282 2.704869 2.139707 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 4.925939 0.000000 8 H 2.183171 5.562495 0.000000 9 H 3.442451 3.718451 2.492399 0.000000 10 C 4.221432 1.080482 4.574262 2.639439 0.000000 11 C 3.673319 2.710992 5.301815 4.657317 2.942528 12 H 2.130651 4.930862 4.305165 5.012479 4.658935 13 H 1.088353 6.008936 2.457890 4.305869 5.307579 14 H 4.040235 3.735435 5.931804 5.612012 4.023516 15 O 4.891053 3.195832 5.986054 4.978172 3.367293 16 S 5.238238 2.889689 5.824322 4.369009 2.889975 17 O 6.433418 3.063939 6.791306 4.940144 3.259355 18 H 4.602463 2.098610 6.004486 4.929161 2.705492 19 H 4.882239 1.795856 4.767960 2.441295 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570898 2.494529 0.000000 14 H 1.081108 2.430639 4.760106 0.000000 15 O 2.823041 4.416178 5.766728 3.314611 0.000000 16 S 3.640332 5.283613 6.185682 4.393355 1.412377 17 O 4.600476 6.544641 7.427858 5.409621 2.604768 18 H 1.080831 3.714412 5.561341 1.799408 2.687204 19 H 4.022853 5.615156 5.940627 5.103737 4.100138 16 17 18 19 16 S 0.000000 17 O 1.411781 0.000000 18 H 3.349227 4.031773 0.000000 19 H 3.283679 3.310221 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): 1.7426880 0.6173724 0.5509100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715740258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114118106978E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069509 -0.000070512 -0.000161153 2 6 -0.000017089 0.000041084 -0.000002393 3 6 0.000239621 0.000109741 0.000235856 4 6 0.000406797 0.000077874 0.000288541 5 6 0.000392507 -0.000060922 0.000183015 6 6 0.000139338 -0.000111932 -0.000030608 7 1 0.000037274 0.000024363 0.000042611 8 1 -0.000028298 -0.000004295 -0.000027508 9 1 -0.000014415 0.000009593 -0.000005477 10 6 0.000321233 0.000213864 0.000439732 11 6 0.000615439 0.000140410 0.000472207 12 1 0.000047521 -0.000012786 0.000024726 13 1 0.000007875 -0.000017218 -0.000009090 14 1 0.000065720 0.000004580 0.000051090 15 8 -0.001056066 0.000155610 -0.000532244 16 16 -0.001222321 0.000063498 -0.000892454 17 8 0.000060306 -0.000603335 -0.000165662 18 1 0.000054843 0.000019081 0.000047542 19 1 0.000019223 0.000021302 0.000041271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222321 RMS 0.000317399 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 = 0.007081802 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92332 # 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 2.745518 -1.167884 -0.503219 2 6 0 1.623236 -1.550886 0.136214 3 6 0 0.714034 -0.580754 0.769891 4 6 0 1.069531 0.857515 0.651368 5 6 0 2.312436 1.188850 -0.064749 6 6 0 3.100967 0.241781 -0.608441 7 1 0 -1.065244 -0.360025 1.949090 8 1 0 3.422282 -1.888767 -0.960452 9 1 0 1.348034 -2.601770 0.223365 10 6 0 -0.388658 -1.008279 1.411167 11 6 0 0.298253 1.840680 1.147104 12 1 0 2.561132 2.248336 -0.137424 13 1 0 4.018632 0.488970 -1.138846 14 1 0 0.535444 2.890307 1.043538 15 8 0 -1.711013 1.208187 -0.780361 16 16 0 -2.133484 -0.138685 -0.749258 17 8 0 -3.233910 -0.821895 -0.188428 18 1 0 -0.633416 1.673449 1.668841 19 1 0 -0.659678 -2.050548 1.498459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603082 3.454359 2.145941 2.779163 4.226498 8 H 1.089378 2.133871 3.469812 3.959226 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921974 10 C 3.676058 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778915 2.485660 1.344336 2.439346 12 H 3.440692 3.922832 3.498391 2.186653 1.090707 13 H 2.184035 3.394807 3.963326 3.469566 2.134155 14 H 4.872966 4.661622 3.486407 2.138057 2.698325 15 O 5.057983 4.423778 3.388871 3.147101 4.086639 16 S 4.992438 4.109905 3.257545 3.635034 4.690107 17 O 5.997696 4.922264 4.069740 4.695240 5.900877 18 H 4.920184 4.223478 2.775818 2.145001 3.452277 19 H 4.047365 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925490 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718529 2.492449 0.000000 10 C 4.221250 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710241 5.301899 4.657327 2.942473 12 H 2.130621 4.930282 4.305180 5.012514 4.658855 13 H 1.088366 6.008489 2.457864 4.305855 5.307403 14 H 4.040500 3.734552 5.932062 5.612120 4.023442 15 O 4.911075 3.213443 5.997856 4.988087 3.385874 16 S 5.250149 2.910535 5.828715 4.374214 2.909991 17 O 6.437273 3.079841 6.785213 4.932721 3.269388 18 H 4.602316 2.097625 6.004270 4.928797 2.705175 19 H 4.882239 1.795946 4.768104 2.441437 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633784 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431092 4.760443 0.000000 15 O 2.855227 4.443704 5.785725 3.347044 0.000000 16 S 3.664344 5.302040 6.196310 4.417248 1.411918 17 O 4.620512 6.558310 7.431085 5.431962 2.605923 18 H 1.080825 3.714596 5.561263 1.799439 2.715930 19 H 4.022778 5.615170 5.940633 5.103657 4.113112 16 17 18 19 16 S 0.000000 17 O 1.411469 0.000000 18 H 3.373609 4.054474 0.000000 19 H 3.298418 3.313887 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): 1.7332874 0.6140547 0.5487913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242913426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115639409068E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000063640 -0.000066083 -0.000143266 2 6 -0.000018530 0.000039285 -0.000001533 3 6 0.000221588 0.000102769 0.000216880 4 6 0.000379095 0.000072749 0.000266655 5 6 0.000364814 -0.000058965 0.000165587 6 6 0.000131119 -0.000106335 -0.000025082 7 1 0.000035217 0.000022494 0.000039876 8 1 -0.000026243 -0.000003844 -0.000024377 9 1 -0.000013789 0.000009441 -0.000005064 10 6 0.000295304 0.000201117 0.000401531 11 6 0.000576243 0.000129165 0.000436334 12 1 0.000044035 -0.000012319 0.000022141 13 1 0.000007492 -0.000016329 -0.000007931 14 1 0.000061237 0.000004054 0.000046480 15 8 -0.000999848 0.000147656 -0.000482090 16 16 -0.001138266 0.000057540 -0.000830790 17 8 0.000074890 -0.000560343 -0.000157128 18 1 0.000052105 0.000017760 0.000044602 19 1 0.000017177 0.000020188 0.000037175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138266 RMS 0.000295791 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 = 0.007535907 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19259 # 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 2.744164 -1.169433 -0.506295 2 6 0 1.622866 -1.550172 0.136129 3 6 0 0.718671 -0.578473 0.774680 4 6 0 1.077752 0.859104 0.657134 5 6 0 2.320242 1.187797 -0.061103 6 6 0 3.104059 0.239335 -0.609110 7 1 0 -1.056779 -0.353878 1.958338 8 1 0 3.416933 -1.891419 -0.967619 9 1 0 1.344504 -2.600344 0.221919 10 6 0 -0.382246 -1.003913 1.420046 11 6 0 0.310794 1.843564 1.156716 12 1 0 2.572514 2.246565 -0.131707 13 1 0 4.021233 0.484638 -1.141263 14 1 0 0.551299 2.892630 1.055564 15 8 0 -1.727384 1.210752 -0.788164 16 16 0 -2.142404 -0.137971 -0.756249 17 8 0 -3.233396 -0.831648 -0.190590 18 1 0 -0.620391 1.677907 1.679806 19 1 0 -0.655483 -2.045540 1.507809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 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 4.602902 3.454281 2.145626 2.778611 4.226012 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187505 3.496906 3.922012 10 C 3.675952 2.442808 1.345182 2.486858 3.781645 11 C 4.214860 3.778964 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 4.873234 4.661770 3.486468 2.138019 2.698622 15 O 5.073409 4.438603 3.409838 3.175111 4.112472 16 S 5.000494 4.119212 3.274681 3.655300 4.707027 17 O 5.995414 4.919989 4.076110 4.707788 5.910822 18 H 4.920022 4.223225 2.775534 2.144758 3.452288 19 H 4.047442 2.705138 2.139641 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925065 0.000000 8 H 2.183239 5.562315 0.000000 9 H 3.442445 3.718591 2.492497 0.000000 10 C 4.221074 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709540 5.301980 4.657330 2.942410 12 H 2.130592 4.929742 4.305194 5.012543 4.658772 13 H 1.088379 6.008064 2.457840 4.305841 5.307233 14 H 4.040754 3.733728 5.932305 5.612210 4.023357 15 O 4.931385 3.231262 6.009965 4.998122 3.404458 16 S 5.262071 2.931583 5.833137 4.379340 2.929893 17 O 6.440923 3.095774 6.778921 4.924999 3.279158 18 H 4.602190 2.096704 6.004076 4.928456 2.704875 19 H 4.882230 1.796033 4.768236 2.441571 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431526 4.760768 0.000000 15 O 2.887418 4.471350 5.805043 3.379415 0.000000 16 S 3.688374 5.320388 6.206956 4.441086 1.411494 17 O 4.640396 6.571716 7.434112 5.454086 2.607022 18 H 1.080819 3.714780 5.561204 1.799468 2.744913 19 H 4.022697 5.615171 5.940628 5.103565 4.126004 16 17 18 19 16 S 0.000000 17 O 1.411176 0.000000 18 H 3.398280 4.077260 0.000000 19 H 3.312962 3.317187 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): 1.7240427 0.6107692 0.5466722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2808487774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117056616157E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000058483 -0.000061965 -0.000127562 2 6 -0.000018924 0.000037269 0.000000162 3 6 0.000205516 0.000095656 0.000200667 4 6 0.000353076 0.000067578 0.000246701 5 6 0.000338550 -0.000057054 0.000149617 6 6 0.000122498 -0.000100747 -0.000021157 7 1 0.000033362 0.000020678 0.000037404 8 1 -0.000024387 -0.000003411 -0.000021634 9 1 -0.000013058 0.000009221 -0.000004540 10 6 0.000272935 0.000188294 0.000368975 11 6 0.000538702 0.000118310 0.000402866 12 1 0.000040740 -0.000011838 0.000019794 13 1 0.000006984 -0.000015441 -0.000007035 14 1 0.000056973 0.000003549 0.000042270 15 8 -0.000945659 0.000140049 -0.000435970 16 16 -0.001062183 0.000053887 -0.000776214 17 8 0.000088468 -0.000519548 -0.000149735 18 1 0.000049363 0.000016451 0.000041621 19 1 0.000015528 0.000019064 0.000033768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062183 RMS 0.000275977 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 = 0.008068402 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46186 # 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 2.742830 -1.170995 -0.509241 2 6 0 1.622469 -1.549455 0.136089 3 6 0 0.723297 -0.576192 0.779447 4 6 0 1.085978 0.860662 0.662847 5 6 0 2.328007 1.186705 -0.057562 6 6 0 3.107156 0.236850 -0.609745 7 1 0 -1.048223 -0.347774 1.967721 8 1 0 3.411636 -1.894085 -0.974537 9 1 0 1.340930 -2.598898 0.220534 10 6 0 -0.375878 -0.999543 1.428839 11 6 0 0.323342 1.846419 1.166234 12 1 0 2.583814 2.244740 -0.126213 13 1 0 4.023848 0.480253 -1.143624 14 1 0 0.567101 2.894906 1.067311 15 8 0 -1.743969 1.213407 -0.795731 16 16 0 -2.151311 -0.137231 -0.763292 17 8 0 -3.232632 -0.841423 -0.192764 18 1 0 -0.607238 1.682363 1.690891 19 1 0 -0.651395 -2.040517 1.516964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 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 2.876400 2.468561 1.346924 7 H 4.602729 3.454202 2.145333 2.778098 4.225556 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 3.781542 11 C 4.214964 3.779006 2.485682 1.344146 2.439586 12 H 3.440820 3.922869 3.498486 2.186734 1.090683 13 H 2.184049 3.394702 3.963321 3.469745 2.134123 14 H 4.873486 4.661901 3.486515 2.137984 2.698903 15 O 5.089088 4.453605 3.430926 3.203198 4.138428 16 S 5.008575 4.128520 3.291824 3.675554 4.723891 17 O 5.992906 4.917465 4.082269 4.720122 5.920497 18 H 4.919877 4.222991 2.775271 2.144539 3.452308 19 H 4.047511 2.705258 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924662 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718639 2.492544 0.000000 10 C 4.220903 1.080391 4.574023 2.639198 0.000000 11 C 3.673477 2.708884 5.302058 4.657324 2.942341 12 H 2.130566 4.929238 4.305208 5.012566 4.658684 13 H 1.088391 6.007662 2.457819 4.305827 5.307066 14 H 4.040997 3.732959 5.932534 5.612283 4.023263 15 O 4.951936 3.249311 6.022353 5.008299 3.423088 16 S 5.273992 2.952891 5.837597 4.384457 2.949777 17 O 6.444336 3.111757 6.772412 4.917012 3.288715 18 H 4.602083 2.095843 6.003902 4.928134 2.704592 19 H 4.882213 1.796116 4.768358 2.441696 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634163 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431943 4.761080 0.000000 15 O 2.919552 4.499067 5.824625 3.411658 0.000000 16 S 3.712390 5.338639 6.217598 4.464832 1.411100 17 O 4.660077 6.584822 7.436899 5.475940 2.608067 18 H 1.080814 3.714963 5.561160 1.799496 2.774053 19 H 4.022611 5.615162 5.940615 5.103462 4.138877 16 17 18 19 16 S 0.000000 17 O 1.410902 0.000000 18 H 3.423171 4.100042 0.000000 19 H 3.327434 3.320209 3.727203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149331 0.6075161 0.5445554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412119842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118377627909E-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 -0.000053966 -0.000058145 -0.000113787 2 6 -0.000018455 0.000035066 0.000002472 3 6 0.000191208 0.000088414 0.000186867 4 6 0.000328617 0.000062367 0.000228379 5 6 0.000313703 -0.000055216 0.000135007 6 6 0.000113655 -0.000095207 -0.000018476 7 1 0.000031712 0.000018920 0.000035209 8 1 -0.000022716 -0.000002992 -0.000019231 9 1 -0.000012251 0.000008935 -0.000003933 10 6 0.000253780 0.000175458 0.000341374 11 6 0.000502555 0.000107917 0.000371273 12 1 0.000037635 -0.000011358 0.000017673 13 1 0.000006386 -0.000014557 -0.000006347 14 1 0.000052886 0.000003084 0.000038372 15 8 -0.000893454 0.000132883 -0.000393155 16 16 -0.000993238 0.000052134 -0.000727775 17 8 0.000101111 -0.000480799 -0.000143500 18 1 0.000046606 0.000015170 0.000038618 19 1 0.000014225 0.000017925 0.000030960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993238 RMS 0.000257752 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 = 0.008691996 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73113 # 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 2.741513 -1.172570 -0.512068 2 6 0 1.622064 -1.548743 0.136112 3 6 0 0.727927 -0.573928 0.784219 4 6 0 1.094197 0.862179 0.668509 5 6 0 2.335714 1.185573 -0.054127 6 6 0 3.110240 0.234330 -0.610366 7 1 0 -1.039553 -0.341735 1.977278 8 1 0 3.406383 -1.896761 -0.981232 9 1 0 1.337347 -2.597442 0.219245 10 6 0 -0.369518 -0.995191 1.437606 11 6 0 0.335862 1.849232 1.175630 12 1 0 2.595010 2.242864 -0.120942 13 1 0 4.026446 0.475826 -1.145964 14 1 0 0.582806 2.897127 1.078753 15 8 0 -1.760743 1.216157 -0.803044 16 16 0 -2.160213 -0.136444 -0.770412 17 8 0 -3.231607 -0.851209 -0.194961 18 1 0 -0.594013 1.686794 1.702028 19 1 0 -0.647355 -2.035507 1.526011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439518 2.876380 2.468633 1.346907 7 H 4.602563 3.454123 2.145061 2.777620 4.225128 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 2.486723 3.781439 11 C 4.215064 3.779040 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873722 4.662016 3.486551 2.137951 2.699170 15 O 5.104996 4.468788 3.452142 3.231323 4.164465 16 S 5.016694 4.137873 3.309022 3.695798 4.740692 17 O 5.990157 4.914700 4.088225 4.732214 5.929871 18 H 4.919747 4.222770 2.775024 2.144342 3.452333 19 H 4.047573 2.705369 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924280 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718675 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639128 0.000000 11 C 3.673535 2.708273 5.302133 4.657311 2.942267 12 H 2.130542 4.928765 4.305220 5.012585 4.658594 13 H 1.088403 6.007279 2.457801 4.305813 5.306904 14 H 4.041230 3.732242 5.932747 5.612341 4.023163 15 O 4.972684 3.267618 6.034998 5.018642 3.441813 16 S 5.285903 2.974529 5.842102 4.389631 2.969744 17 O 6.447478 3.127824 6.765671 4.908791 3.298114 18 H 4.601990 2.095042 6.003742 4.927826 2.704323 19 H 4.882190 1.796196 4.768470 2.441813 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634349 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432343 4.761379 0.000000 15 O 2.951557 4.526806 5.844420 3.443696 0.000000 16 S 3.736360 5.356778 6.228216 4.488443 1.410734 17 O 4.679501 6.597593 7.439406 5.497464 2.609062 18 H 1.080809 3.715145 5.561128 1.799523 2.803238 19 H 4.022521 5.615144 5.940594 5.103353 4.151800 16 17 18 19 16 S 0.000000 17 O 1.410644 0.000000 18 H 3.448209 4.122733 0.000000 19 H 3.341966 3.323050 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): 1.7059377 0.6042955 0.5424432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053239431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609501238E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.000049997 -0.000054615 -0.000101708 2 6 -0.000017305 0.000032700 0.000005212 3 6 0.000178464 0.000081090 0.000175136 4 6 0.000305619 0.000057113 0.000211428 5 6 0.000290263 -0.000053469 0.000121670 6 6 0.000104771 -0.000089756 -0.000016737 7 1 0.000030253 0.000017218 0.000033274 8 1 -0.000021215 -0.000002586 -0.000017118 9 1 -0.000011395 0.000008594 -0.000003274 10 6 0.000237555 0.000162678 0.000318143 11 6 0.000467630 0.000098057 0.000341171 12 1 0.000034713 -0.000010883 0.000015763 13 1 0.000005732 -0.000013685 -0.000005818 14 1 0.000048959 0.000002668 0.000034731 15 8 -0.000843241 0.000126218 -0.000353134 16 16 -0.000930778 0.000051952 -0.000684603 17 8 0.000112913 -0.000444001 -0.000138425 18 1 0.000043826 0.000013935 0.000035612 19 1 0.000013234 0.000016770 0.000028677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930778 RMS 0.000240962 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 = 0.009414820 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00039 # 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 2.740209 -1.174159 -0.514785 2 6 0 1.621667 -1.548047 0.136218 3 6 0 0.732575 -0.571695 0.789025 4 6 0 1.102395 0.863646 0.674119 5 6 0 2.343350 1.184401 -0.050799 6 6 0 3.113293 0.231778 -0.610989 7 1 0 -1.030741 -0.335787 1.987052 8 1 0 3.401168 -1.899442 -0.987730 9 1 0 1.333788 -2.595990 0.218087 10 6 0 -0.363125 -0.990885 1.446408 11 6 0 0.348318 1.851991 1.184871 12 1 0 2.606082 2.240938 -0.115888 13 1 0 4.029001 0.471368 -1.148314 14 1 0 0.598364 2.899284 1.089852 15 8 0 -1.777686 1.219006 -0.810076 16 16 0 -2.169124 -0.135591 -0.777632 17 8 0 -3.230304 -0.860998 -0.197191 18 1 0 -0.580773 1.691180 1.713141 19 1 0 -0.643299 -2.030536 1.535043 --------------------------------------------------------------------- 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 2.876356 2.468698 1.346891 7 H 4.602403 3.454045 2.144808 2.777175 4.224724 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 4.215158 3.779067 2.485679 1.343997 2.439817 12 H 3.440930 3.922887 3.498543 2.186806 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.873941 4.662116 3.486576 2.137921 2.699424 15 O 5.121114 4.484156 3.473492 3.259445 4.190541 16 S 5.024864 4.147319 3.326329 3.716032 4.757424 17 O 5.987150 4.911703 4.093987 4.744034 5.938914 18 H 4.919628 4.222561 2.774793 2.144163 3.452362 19 H 4.047629 2.705472 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923917 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718703 2.492636 0.000000 10 C 4.220576 1.080352 4.573883 2.639062 0.000000 11 C 3.673594 2.707706 5.302201 4.657291 2.942192 12 H 2.130520 4.928321 4.305231 5.012599 4.658501 13 H 1.088414 6.006914 2.457784 4.305800 5.306744 14 H 4.041450 3.731573 5.932945 5.612385 4.023060 15 O 4.993589 3.286219 6.047877 5.029174 3.460682 16 S 5.297798 2.996577 5.846663 4.394931 2.989903 17 O 6.450319 3.144017 6.758679 4.900367 3.307418 18 H 4.601908 2.094301 6.003593 4.927531 2.704069 19 H 4.882161 1.796273 4.768573 2.441922 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634531 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432727 4.761664 0.000000 15 O 2.983350 4.554521 5.864383 3.475439 0.000000 16 S 3.760241 5.374792 6.238795 4.511868 1.410393 17 O 4.698611 6.609994 7.441596 5.518596 2.610008 18 H 1.080805 3.715323 5.561105 1.799547 2.832344 19 H 4.022429 5.615117 5.940566 5.103239 4.164845 16 17 18 19 16 S 0.000000 17 O 1.410401 0.000000 18 H 3.473313 4.145238 0.000000 19 H 3.356698 3.325816 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): 1.6970373 0.6011076 0.5403375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2731175640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120758689011E-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 -0.000046482 -0.000051371 -0.000091087 2 6 -0.000015636 0.000030209 0.000008198 3 6 0.000167097 0.000073707 0.000165185 4 6 0.000283991 0.000051842 0.000195614 5 6 0.000268208 -0.000051823 0.000109498 6 6 0.000096028 -0.000084451 -0.000015653 7 1 0.000028987 0.000015577 0.000031592 8 1 -0.000019866 -0.000002193 -0.000015260 9 1 -0.000010517 0.000008205 -0.000002597 10 6 0.000223992 0.000150034 0.000298742 11 6 0.000433850 0.000088786 0.000312354 12 1 0.000031972 -0.000010419 0.000014043 13 1 0.000005052 -0.000012831 -0.000005403 14 1 0.000045176 0.000002315 0.000031297 15 8 -0.000795114 0.000120102 -0.000315576 16 16 -0.000874245 0.000053021 -0.000645938 17 8 0.000123959 -0.000409066 -0.000134495 18 1 0.000041035 0.000012757 0.000032635 19 1 0.000012515 0.000015600 0.000026850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874245 RMS 0.000225491 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 = 0.010249788 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26966 # 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 2.738916 -1.175762 -0.517403 2 6 0 1.621295 -1.547377 0.136425 3 6 0 0.737256 -0.569511 0.793891 4 6 0 1.110560 0.865053 0.679672 5 6 0 2.350900 1.183185 -0.047579 6 6 0 3.116299 0.229198 -0.611627 7 1 0 -1.021751 -0.329957 1.997096 8 1 0 3.395987 -1.902124 -0.994054 9 1 0 1.330283 -2.594556 0.217087 10 6 0 -0.356654 -0.986650 1.455312 11 6 0 0.360667 1.854684 1.193918 12 1 0 2.617010 2.238963 -0.111049 13 1 0 4.031490 0.466890 -1.150697 14 1 0 0.613718 2.901370 1.100560 15 8 0 -1.794777 1.221964 -0.816799 16 16 0 -2.178056 -0.134648 -0.784974 17 8 0 -3.228712 -0.870780 -0.199471 18 1 0 -0.567580 1.695503 1.724151 19 1 0 -0.639161 -2.025636 1.544152 --------------------------------------------------------------------- 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 2.872186 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472599 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 4.602250 3.453969 2.144573 2.776762 4.224343 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922122 10 C 3.675584 2.442573 1.344664 2.486591 3.781232 11 C 4.215244 3.779086 2.485671 1.343934 2.439929 12 H 3.440979 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963272 3.469959 2.134088 14 H 4.874144 4.662201 3.486592 2.137893 2.699664 15 O 5.137421 4.499714 3.494981 3.287521 4.216615 16 S 5.033102 4.156903 3.343794 3.736253 4.774084 17 O 5.983867 4.908479 4.099564 4.755553 5.947597 18 H 4.919516 4.222359 2.774575 2.144000 3.452394 19 H 4.047678 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923571 0.000000 8 H 2.183348 5.561932 0.000000 9 H 3.442414 3.718723 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.639000 0.000000 11 C 3.673650 2.707182 5.302263 4.657262 2.942117 12 H 2.130499 4.927901 4.305242 5.012609 4.658406 13 H 1.088424 6.006564 2.457768 4.305787 5.306587 14 H 4.041659 3.730953 5.933126 5.612414 4.022955 15 O 5.014614 3.305153 6.060971 5.039915 3.479750 16 S 5.309673 3.019123 5.851293 4.400422 3.010364 17 O 6.452828 3.160391 6.751419 4.891764 3.316692 18 H 4.601834 2.093623 6.003450 4.927243 2.703832 19 H 4.882125 1.796346 4.768665 2.442024 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433097 4.761935 0.000000 15 O 3.014839 4.582165 5.884472 3.506782 0.000000 16 S 3.783988 5.392667 6.249324 4.535046 1.410075 17 O 4.717343 6.621992 7.443434 5.539265 2.610907 18 H 1.080800 3.715497 5.561087 1.799568 2.861238 19 H 4.022338 5.615082 5.940528 5.103124 4.178091 16 17 18 19 16 S 0.000000 17 O 1.410171 0.000000 18 H 3.498399 4.167464 0.000000 19 H 3.371774 3.328617 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): 1.6882138 0.5979525 0.5382401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9445268760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121831238372E-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 -0.000043341 -0.000048411 -0.000081724 2 6 -0.000013604 0.000027622 0.000011278 3 6 0.000156936 0.000066309 0.000156761 4 6 0.000263680 0.000046581 0.000180791 5 6 0.000247516 -0.000050276 0.000098409 6 6 0.000087577 -0.000079345 -0.000015014 7 1 0.000027910 0.000013994 0.000030144 8 1 -0.000018653 -0.000001816 -0.000013620 9 1 -0.000009636 0.000007777 -0.000001926 10 6 0.000212852 0.000137618 0.000282677 11 6 0.000401203 0.000080145 0.000284689 12 1 0.000029408 -0.000009964 0.000012498 13 1 0.000004375 -0.000012004 -0.000005065 14 1 0.000041536 0.000002031 0.000028050 15 8 -0.000749206 0.000114549 -0.000280306 16 16 -0.000823157 0.000055084 -0.000611101 17 8 0.000134321 -0.000375954 -0.000131680 18 1 0.000038245 0.000011645 0.000029720 19 1 0.000012038 0.000014417 0.000025418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823157 RMS 0.000211257 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 = 0.011205571 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53893 # 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 2.737632 -1.177381 -0.519928 2 6 0 1.620962 -1.546743 0.136745 3 6 0 0.741984 -0.567391 0.798842 4 6 0 1.118675 0.866390 0.685162 5 6 0 2.358351 1.181926 -0.044469 6 6 0 3.119247 0.226594 -0.612292 7 1 0 -1.012544 -0.324274 2.007467 8 1 0 3.390835 -1.904803 -1.000225 9 1 0 1.326859 -2.593153 0.216268 10 6 0 -0.350062 -0.982513 1.464383 11 6 0 0.372864 1.857300 1.202723 12 1 0 2.627775 2.236940 -0.106422 13 1 0 4.033895 0.462400 -1.153128 14 1 0 0.628807 2.903378 1.110820 15 8 0 -1.811994 1.225039 -0.823183 16 16 0 -2.187018 -0.133595 -0.792458 17 8 0 -3.226814 -0.880545 -0.201817 18 1 0 -0.554497 1.699745 1.734978 19 1 0 -0.634871 -2.020839 1.553436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468573 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 2.439394 2.876299 2.468809 1.346865 7 H 4.602102 3.453894 2.144353 2.776377 4.223981 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781128 11 C 4.215323 3.779096 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498569 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874329 4.662272 3.486600 2.137867 2.699892 15 O 5.153900 4.515465 3.516614 3.315502 4.242644 16 S 5.041423 4.166667 3.361468 3.756453 4.790664 17 O 5.980295 4.905036 4.104966 4.766738 5.955889 18 H 4.919408 4.222163 2.774369 2.143851 3.452427 19 H 4.047720 2.705653 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 4.923240 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718738 2.492725 0.000000 10 C 4.220264 1.080325 4.573753 2.638942 0.000000 11 C 3.673704 2.706703 5.302315 4.657224 2.942045 12 H 2.130480 4.927501 4.305251 5.012616 4.658307 13 H 1.088434 6.006227 2.457754 4.305775 5.306431 14 H 4.041854 3.730382 5.933289 5.612429 4.022853 15 O 5.035724 3.324466 6.074264 5.050886 3.499070 16 S 5.321527 3.042258 5.856005 4.406165 3.031237 17 O 6.454978 3.177006 6.743874 4.883007 3.326007 18 H 4.601766 2.093015 6.003311 4.926962 2.703614 19 H 4.882083 1.796416 4.768748 2.442119 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433452 4.762191 0.000000 15 O 3.045925 4.609690 5.904651 3.537613 0.000000 16 S 3.807547 5.410390 6.259796 4.557910 1.409778 17 O 4.735633 6.633553 7.444890 5.559398 2.611761 18 H 1.080795 3.715668 5.561072 1.799587 2.889781 19 H 4.022250 5.615039 5.940482 5.103009 4.191618 16 17 18 19 16 S 0.000000 17 O 1.409953 0.000000 18 H 3.523378 4.189314 0.000000 19 H 3.387340 3.331569 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): 1.6794515 0.5948305 0.5361529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6195017542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832939484E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 -0.000040509 -0.000045741 -0.000073435 2 6 -0.000011321 0.000024972 0.000014317 3 6 0.000147815 0.000058950 0.000149659 4 6 0.000244630 0.000041367 0.000166836 5 6 0.000228179 -0.000048829 0.000088320 6 6 0.000079540 -0.000074483 -0.000014645 7 1 0.000027014 0.000012475 0.000028903 8 1 -0.000017559 -0.000001457 -0.000012170 9 1 -0.000008772 0.000007323 -0.000001282 10 6 0.000203908 0.000125518 0.000269485 11 6 0.000369738 0.000072162 0.000258162 12 1 0.000027017 -0.000009522 0.000011115 13 1 0.000003724 -0.000011211 -0.000004774 14 1 0.000038042 0.000001815 0.000024974 15 8 -0.000705686 0.000109545 -0.000247265 16 16 -0.000777074 0.000057905 -0.000579498 17 8 0.000144063 -0.000344629 -0.000129929 18 1 0.000035480 0.000010606 0.000026899 19 1 0.000011771 0.000013232 0.000024329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777074 RMS 0.000198198 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 = 0.012295115 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80819 # 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 2.736359 -1.179017 -0.522367 2 6 0 1.620683 -1.546157 0.137191 3 6 0 0.746773 -0.565355 0.803900 4 6 0 1.126721 0.867648 0.690577 5 6 0 2.365687 1.180620 -0.041471 6 6 0 3.122126 0.223968 -0.612988 7 1 0 -1.003078 -0.318770 2.018224 8 1 0 3.385711 -1.907476 -1.006261 9 1 0 1.323541 -2.591797 0.215647 10 6 0 -0.343302 -0.978505 1.473684 11 6 0 0.384861 1.859830 1.211239 12 1 0 2.638357 2.234870 -0.102003 13 1 0 4.036202 0.457908 -1.155615 14 1 0 0.643564 2.905304 1.120569 15 8 0 -1.829318 1.228241 -0.829197 16 16 0 -2.196022 -0.132409 -0.800100 17 8 0 -3.224599 -0.890284 -0.204246 18 1 0 -0.541592 1.703891 1.745538 19 1 0 -0.630357 -2.016177 1.562987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 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 2.876265 2.468856 1.346854 7 H 4.601959 3.453822 2.144147 2.776019 4.223634 8 H 1.089249 2.133860 3.470153 3.960253 3.392287 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781023 11 C 4.215392 3.779098 2.485644 1.343827 2.440139 12 H 3.441066 3.922887 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963219 3.470071 2.134070 14 H 4.874496 4.662327 3.486603 2.137844 2.700107 15 O 5.170537 4.531413 3.538396 3.343338 4.268589 16 S 5.049843 4.176653 3.379394 3.776619 4.807156 17 O 5.976419 4.901377 4.110199 4.777553 5.963759 18 H 4.919300 4.221969 2.774174 2.143715 3.452460 19 H 4.047754 2.705733 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922921 0.000000 8 H 2.183390 5.561741 0.000000 9 H 3.442394 3.718749 2.492769 0.000000 10 C 4.220111 1.080315 4.573691 2.638888 0.000000 11 C 3.673754 2.706270 5.302358 4.657178 2.941980 12 H 2.130462 4.927118 4.305259 5.012620 4.658204 13 H 1.088442 6.005900 2.457741 4.305762 5.306275 14 H 4.042036 3.729861 5.933433 5.612430 4.022756 15 O 5.056888 3.344208 6.087742 5.062106 3.518698 16 S 5.333359 3.066072 5.860811 4.412216 3.052629 17 O 6.456744 3.193925 6.736030 4.874119 3.335432 18 H 4.601701 2.092483 6.003172 4.926685 2.703419 19 H 4.882033 1.796484 4.768820 2.442208 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635053 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433796 4.762432 0.000000 15 O 3.076504 4.637050 5.924888 3.567811 0.000000 16 S 3.830856 5.427944 6.270206 4.580384 1.409500 17 O 4.753412 6.644644 7.445935 5.578915 2.612569 18 H 1.080790 3.715834 5.561058 1.799603 2.917832 19 H 4.022167 5.614987 5.940426 5.102899 4.205509 16 17 18 19 16 S 0.000000 17 O 1.409746 0.000000 18 H 3.548156 4.210692 0.000000 19 H 3.403537 3.334792 3.725602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707372 0.5917424 0.5340776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2980229949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769418104E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037931 -0.000043344 -0.000066086 2 6 -0.000008910 0.000022300 0.000017253 3 6 0.000139605 0.000051681 0.000143677 4 6 0.000226821 0.000036227 0.000153698 5 6 0.000210175 -0.000047468 0.000079171 6 6 0.000072013 -0.000069917 -0.000014422 7 1 0.000026294 0.000011022 0.000027845 8 1 -0.000016574 -0.000001120 -0.000010890 9 1 -0.000007938 0.000006852 -0.000000675 10 6 0.000196920 0.000113836 0.000258729 11 6 0.000339529 0.000064849 0.000232807 12 1 0.000024796 -0.000009089 0.000009877 13 1 0.000003114 -0.000010459 -0.000004519 14 1 0.000034703 0.000001665 0.000022067 15 8 -0.000664716 0.000105046 -0.000216471 16 16 -0.000735566 0.000061293 -0.000550599 17 8 0.000153226 -0.000315072 -0.000129172 18 1 0.000032758 0.000009646 0.000024194 19 1 0.000011681 0.000012053 0.000023516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735566 RMS 0.000186262 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 = 0.013520253 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07745 # 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 2.735098 -1.180673 -0.524724 2 6 0 1.620470 -1.545629 0.137773 3 6 0 0.751637 -0.563418 0.809084 4 6 0 1.134680 0.868817 0.695905 5 6 0 2.372894 1.179266 -0.038585 6 6 0 3.124927 0.221322 -0.613721 7 1 0 -0.993311 -0.313475 2.029425 8 1 0 3.380614 -1.910140 -1.012177 9 1 0 1.320353 -2.590500 0.215238 10 6 0 -0.336329 -0.974654 1.483275 11 6 0 0.396606 1.862263 1.219413 12 1 0 2.648735 2.232753 -0.097792 13 1 0 4.038403 0.453423 -1.158161 14 1 0 0.657919 2.907141 1.129741 15 8 0 -1.846728 1.231582 -0.834813 16 16 0 -2.205074 -0.131070 -0.807908 17 8 0 -3.222051 -0.899985 -0.206778 18 1 0 -0.528930 1.707925 1.755750 19 1 0 -0.625549 -2.011685 1.572892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 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 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.601819 3.453752 2.143956 2.775686 4.223301 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675346 2.442428 1.344366 2.486404 3.780915 11 C 4.215449 3.779089 2.485628 1.343781 2.440237 12 H 3.441106 3.922881 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874644 4.662367 3.486601 2.137822 2.700311 15 O 5.187317 4.547558 3.560326 3.370977 4.294406 16 S 5.058375 4.186894 3.397606 3.796733 4.823549 17 O 5.972227 4.897508 4.115270 4.787964 5.971179 18 H 4.919191 4.221776 2.773992 2.143589 3.452492 19 H 4.047780 2.705805 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922612 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718758 2.492813 0.000000 10 C 4.219958 1.080306 4.573629 2.638840 0.000000 11 C 3.673799 2.705887 5.302388 4.657121 2.941924 12 H 2.130445 4.926746 4.305266 5.012620 4.658095 13 H 1.088450 6.005579 2.457728 4.305751 5.306116 14 H 4.042204 3.729391 5.933556 5.612415 4.022667 15 O 5.078076 3.364428 6.101392 5.073590 3.538688 16 S 5.345166 3.090647 5.865725 4.418627 3.074632 17 O 6.458100 3.211212 6.727873 4.865118 3.345033 18 H 4.601636 2.092034 6.003029 4.926407 2.703252 19 H 4.881974 1.796549 4.768883 2.442292 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434129 4.762657 0.000000 15 O 3.106469 4.664197 5.945153 3.597253 0.000000 16 S 3.853848 5.445309 6.280550 4.602384 1.409239 17 O 4.770609 6.655228 7.446545 5.597737 2.613335 18 H 1.080785 3.715996 5.561042 1.799616 2.945252 19 H 4.022091 5.614925 5.940358 5.102795 4.219846 16 17 18 19 16 S 0.000000 17 O 1.409550 0.000000 18 H 3.572633 4.231503 0.000000 19 H 3.420500 3.338401 3.725355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620612 0.5886896 0.5320162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9801162053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646169942E-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 -0.000035577 -0.000041228 -0.000059544 2 6 -0.000006454 0.000019638 0.000020002 3 6 0.000132139 0.000044565 0.000138668 4 6 0.000210215 0.000031222 0.000141341 5 6 0.000193488 -0.000046193 0.000070908 6 6 0.000065051 -0.000065670 -0.000014267 7 1 0.000025735 0.000009640 0.000026933 8 1 -0.000015681 -0.000000810 -0.000009750 9 1 -0.000007143 0.000006371 -0.000000116 10 6 0.000191654 0.000102674 0.000249965 11 6 0.000310687 0.000058193 0.000208690 12 1 0.000022744 -0.000008669 0.000008774 13 1 0.000002557 -0.000009751 -0.000004284 14 1 0.000031526 0.000001573 0.000019326 15 8 -0.000626435 0.000100978 -0.000187967 16 16 -0.000698198 0.000065069 -0.000523934 17 8 0.000161845 -0.000287259 -0.000129311 18 1 0.000030104 0.000008763 0.000021632 19 1 0.000011743 0.000010893 0.000022936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698198 RMS 0.000175401 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 = 0.014886962 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34671 # 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 2.733850 -1.182349 -0.527002 2 6 0 1.620336 -1.545170 0.138497 3 6 0 0.756584 -0.561598 0.814410 4 6 0 1.142531 0.869888 0.701132 5 6 0 2.379956 1.177863 -0.035816 6 6 0 3.127642 0.218660 -0.614489 7 1 0 -0.983205 -0.308420 2.041118 8 1 0 3.375549 -1.912792 -1.017982 9 1 0 1.317313 -2.589278 0.215049 10 6 0 -0.329105 -0.970987 1.493209 11 6 0 0.408047 1.864590 1.227194 12 1 0 2.658889 2.230592 -0.093786 13 1 0 4.040490 0.448953 -1.160763 14 1 0 0.671802 2.908888 1.138272 15 8 0 -1.864202 1.235070 -0.840005 16 16 0 -2.214177 -0.129557 -0.815888 17 8 0 -3.219160 -0.909636 -0.209431 18 1 0 -0.516580 1.711833 1.765538 19 1 0 -0.620384 -2.007394 1.583230 --------------------------------------------------------------------- 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 2.525344 1.486923 0.000000 5 C 2.436618 2.832370 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.601683 3.453686 2.143776 2.775378 4.222978 8 H 1.089213 2.133861 3.470211 3.960433 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675270 2.442386 1.344279 2.486346 3.780805 11 C 4.215495 3.779070 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 3.470159 2.134054 14 H 4.874772 4.662392 3.486595 2.137801 2.700503 15 O 5.204226 4.563903 3.582405 3.398368 4.320055 16 S 5.067031 4.197417 3.416131 3.816770 4.839827 17 O 5.967709 4.893432 4.120185 4.797935 5.978118 18 H 4.919078 4.221581 2.773821 2.143473 3.452524 19 H 4.047797 2.705870 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922309 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442373 3.718767 2.492856 0.000000 10 C 4.219804 1.080300 4.573569 2.638797 0.000000 11 C 3.673837 2.705555 5.302404 4.657053 2.941880 12 H 2.130430 4.926382 4.305272 5.012618 4.657979 13 H 1.088458 6.005261 2.457716 4.305739 5.305954 14 H 4.042357 3.728974 5.933656 5.612383 4.022589 15 O 5.099261 3.385172 6.115202 5.085353 3.559087 16 S 5.356945 3.116050 5.870759 4.425436 3.097326 17 O 6.459027 3.228921 6.719394 4.856024 3.354872 18 H 4.601570 2.091675 6.002879 4.926128 2.703116 19 H 4.881904 1.796612 4.768934 2.442372 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434454 4.762867 0.000000 15 O 3.135718 4.691083 5.965421 3.625819 0.000000 16 S 3.876450 5.462463 6.290825 4.623825 1.408996 17 O 4.787155 6.665273 7.446698 5.615783 2.614058 18 H 1.080779 3.716153 5.561024 1.799626 2.971909 19 H 4.022026 5.614850 5.940276 5.102701 4.234705 16 17 18 19 16 S 0.000000 17 O 1.409363 0.000000 18 H 3.596709 4.251652 0.000000 19 H 3.438346 3.342506 3.725140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534175 0.5856740 0.5299708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6658641912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468538524E-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=1.89D-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 -0.000033420 -0.000039369 -0.000053704 2 6 -0.000004030 0.000017022 0.000022541 3 6 0.000125301 0.000037667 0.000134481 4 6 0.000194782 0.000026380 0.000129775 5 6 0.000178067 -0.000044989 0.000063442 6 6 0.000058701 -0.000061772 -0.000014104 7 1 0.000025320 0.000008336 0.000026140 8 1 -0.000014874 -0.000000527 -0.000008740 9 1 -0.000006398 0.000005893 0.000000389 10 6 0.000187845 0.000092128 0.000242744 11 6 0.000283316 0.000052175 0.000185877 12 1 0.000020850 -0.000008258 0.000007791 13 1 0.000002060 -0.000009094 -0.000004064 14 1 0.000028525 0.000001521 0.000016759 15 8 -0.000590966 0.000097289 -0.000161806 16 16 -0.000664432 0.000069051 -0.000499033 17 8 0.000169896 -0.000261183 -0.000130249 18 1 0.000027541 0.000007959 0.000019230 19 1 0.000011919 0.000009772 0.000022529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664432 RMS 0.000165549 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 = 0.016391273 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61596 # 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 2.732617 -1.184049 -0.529202 2 6 0 1.620289 -1.544790 0.139368 3 6 0 0.761622 -0.559910 0.819887 4 6 0 1.150253 0.870854 0.706244 5 6 0 2.386861 1.176409 -0.033163 6 6 0 3.130267 0.215982 -0.615293 7 1 0 -0.972726 -0.303632 2.053345 8 1 0 3.370518 -1.915429 -1.023685 9 1 0 1.314439 -2.588141 0.215084 10 6 0 -0.321594 -0.967530 1.503524 11 6 0 0.419135 1.866804 1.234534 12 1 0 2.668798 2.228386 -0.089984 13 1 0 4.042460 0.444504 -1.163413 14 1 0 0.685146 2.910540 1.146100 15 8 0 -1.881723 1.238713 -0.844757 16 16 0 -2.223331 -0.127853 -0.824033 17 8 0 -3.215916 -0.919225 -0.212225 18 1 0 -0.504602 1.715603 1.774829 19 1 0 -0.614804 -2.003336 1.594065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 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 2.876148 2.468962 1.346829 7 H 4.601549 3.453622 2.143609 2.775092 4.222661 8 H 1.089195 2.133862 3.470234 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675195 2.442347 1.344198 2.486291 3.780689 11 C 4.215527 3.779039 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186974 1.090584 13 H 2.184055 3.394326 3.963108 3.470196 2.134048 14 H 4.874878 4.662400 3.486586 2.137783 2.700686 15 O 5.221253 4.580445 3.604629 3.425463 4.345500 16 S 5.075815 4.208238 3.434980 3.836695 4.855970 17 O 5.962856 4.889154 4.124944 4.807431 5.984551 18 H 4.918957 4.221382 2.773662 2.143366 3.452554 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 4.922010 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718778 2.492900 0.000000 10 C 4.219648 1.080295 4.573509 2.638761 0.000000 11 C 3.673868 2.705276 5.302404 4.656971 2.941850 12 H 2.130416 4.926020 4.305277 5.012614 4.657853 13 H 1.088464 6.004942 2.457705 4.305728 5.305785 14 H 4.042495 3.728610 5.933731 5.612334 4.022524 15 O 5.120418 3.406478 6.129164 5.097404 3.579934 16 S 5.368688 3.142326 5.875919 4.432674 3.120766 17 O 6.459504 3.247100 6.710588 4.846853 3.365000 18 H 4.601502 2.091416 6.002719 4.925843 2.703017 19 H 4.881822 1.796674 4.768976 2.442450 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080725 2.434772 4.763061 0.000000 15 O 3.164158 4.717667 5.985671 3.653400 0.000000 16 S 3.898587 5.479381 6.301024 4.644620 1.408768 17 O 4.802985 6.674748 7.446377 5.632977 2.614739 18 H 1.080774 3.716308 5.561002 1.799632 2.997685 19 H 4.021974 5.614761 5.940178 5.102618 4.250154 16 17 18 19 16 S 0.000000 17 O 1.409185 0.000000 18 H 3.620283 4.271057 0.000000 19 H 3.457165 3.347202 3.724960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448046 0.5826979 0.5279440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3554046921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241642048E-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=1.88D-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 -0.000031449 -0.000037757 -0.000048473 2 6 -0.000001709 0.000014485 0.000024848 3 6 0.000118950 0.000031052 0.000130969 4 6 0.000180454 0.000021767 0.000118974 5 6 0.000163896 -0.000043846 0.000056753 6 6 0.000052955 -0.000058236 -0.000013922 7 1 0.000025026 0.000007110 0.000025402 8 1 -0.000014139 -0.000000278 -0.000007840 9 1 -0.000005706 0.000005421 0.000000843 10 6 0.000185185 0.000082302 0.000236637 11 6 0.000257523 0.000046755 0.000164456 12 1 0.000019116 -0.000007857 0.000006921 13 1 0.000001626 -0.000008488 -0.000003851 14 1 0.000025705 0.000001499 0.000014365 15 8 -0.000558362 0.000093793 -0.000138016 16 16 -0.000633760 0.000073137 -0.000475416 17 8 0.000177408 -0.000236789 -0.000131887 18 1 0.000025093 0.000007227 0.000016995 19 1 0.000012189 0.000008704 0.000022244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633760 RMS 0.000156631 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 = 0.018038018 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88521 # 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 2.731403 -1.185773 -0.531325 2 6 0 1.620336 -1.544498 0.140388 3 6 0 0.766754 -0.558366 0.825520 4 6 0 1.157826 0.871709 0.711226 5 6 0 2.393594 1.174905 -0.030630 6 6 0 3.132798 0.213291 -0.616128 7 1 0 -0.961853 -0.299134 2.066126 8 1 0 3.365525 -1.918050 -1.029289 9 1 0 1.311741 -2.587103 0.215347 10 6 0 -0.313773 -0.964301 1.514246 11 6 0 0.429824 1.868898 1.241391 12 1 0 2.678447 2.226139 -0.086384 13 1 0 4.044313 0.440083 -1.166102 14 1 0 0.697890 2.912097 1.153176 15 8 0 -1.899275 1.242516 -0.849057 16 16 0 -2.232527 -0.125947 -0.832331 17 8 0 -3.212311 -0.928739 -0.215177 18 1 0 -0.493054 1.719225 1.783565 19 1 0 -0.608767 -1.999533 1.605440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832372 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876102 2.468987 1.346822 7 H 4.601416 3.453563 2.143452 2.774827 4.222346 8 H 1.089177 2.133863 3.470254 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780566 11 C 4.215543 3.778994 2.485574 1.343669 2.440504 12 H 3.441210 3.922848 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.874962 4.662391 3.486576 2.137766 2.700860 15 O 5.238390 4.597185 3.626995 3.452223 4.370712 16 S 5.084727 4.219363 3.454149 3.856472 4.871955 17 O 5.957663 4.884675 4.129550 4.816423 5.990454 18 H 4.918826 4.221177 2.773515 2.143268 3.452582 19 H 4.047803 2.705981 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 4.921710 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442354 3.718793 2.492945 0.000000 10 C 4.219487 1.080290 4.573449 2.638735 0.000000 11 C 3.673891 2.705053 5.302386 4.656875 2.941837 12 H 2.130404 4.925656 4.305282 5.012606 4.657715 13 H 1.088470 6.004619 2.457695 4.305718 5.305608 14 H 4.042619 3.728301 5.933780 5.612266 4.022474 15 O 5.141529 3.428372 6.143271 5.109752 3.601258 16 S 5.380385 3.169489 5.881208 4.440356 3.144977 17 O 6.459520 3.265778 6.701450 4.837620 3.375454 18 H 4.601430 2.091264 6.002544 4.925550 2.702959 19 H 4.881727 1.796736 4.769007 2.442529 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435088 4.763239 0.000000 15 O 3.191712 4.743914 6.005885 3.679905 0.000000 16 S 3.920184 5.496036 6.311143 4.664686 1.408556 17 O 4.818040 6.683627 7.445571 5.649255 2.615381 18 H 1.080767 3.716462 5.560975 1.799634 3.022483 19 H 4.021935 5.614655 5.940061 5.102549 4.266246 16 17 18 19 16 S 0.000000 17 O 1.409017 0.000000 18 H 3.643259 4.289643 0.000000 19 H 3.477018 3.352564 3.724819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362258 0.5797643 0.5259380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0489340717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970263343E-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 -0.000029649 -0.000036372 -0.000043754 2 6 0.000000463 0.000012056 0.000026901 3 6 0.000112953 0.000024804 0.000127966 4 6 0.000167167 0.000017433 0.000108942 5 6 0.000150914 -0.000042754 0.000050765 6 6 0.000047802 -0.000055067 -0.000013687 7 1 0.000024820 0.000005971 0.000024688 8 1 -0.000013467 -0.000000063 -0.000007033 9 1 -0.000005072 0.000004964 0.000001245 10 6 0.000183352 0.000073271 0.000231187 11 6 0.000233400 0.000041880 0.000144470 12 1 0.000017534 -0.000007469 0.000006150 13 1 0.000001253 -0.000007936 -0.000003649 14 1 0.000023074 0.000001484 0.000012151 15 8 -0.000528599 0.000090411 -0.000116577 16 16 -0.000605564 0.000077157 -0.000452629 17 8 0.000184329 -0.000214046 -0.000134092 18 1 0.000022776 0.000006564 0.000014932 19 1 0.000012513 0.000007712 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605564 RMS 0.000148546 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 = 0.019810149 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15446 # 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 2.730211 -1.187525 -0.533368 2 6 0 1.620479 -1.544301 0.141557 3 6 0 0.771980 -0.556974 0.831307 4 6 0 1.165233 0.872449 0.716063 5 6 0 2.400148 1.173348 -0.028215 6 6 0 3.135233 0.210587 -0.616989 7 1 0 -0.950577 -0.294937 2.079464 8 1 0 3.360575 -1.920656 -1.034793 9 1 0 1.309228 -2.586170 0.215836 10 6 0 -0.305631 -0.961315 1.525383 11 6 0 0.440078 1.870869 1.247733 12 1 0 2.687822 2.223852 -0.082983 13 1 0 4.046053 0.435692 -1.168816 14 1 0 0.709990 2.913558 1.159462 15 8 0 -1.916849 1.246484 -0.852904 16 16 0 -2.241755 -0.123830 -0.840758 17 8 0 -3.208339 -0.938167 -0.218307 18 1 0 -0.481980 1.722691 1.791695 19 1 0 -0.602245 -1.996003 1.617378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473269 0.000000 4 C 2.872930 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.601283 3.453509 2.143306 2.774581 4.222029 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 3.675045 2.442283 1.344052 2.486187 3.780435 11 C 4.215543 3.778936 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875024 4.662363 3.486563 2.137750 2.701027 15 O 5.255632 4.614122 3.649498 3.478619 4.395671 16 S 5.093759 4.230784 3.473617 3.876059 4.887756 17 O 5.952127 4.879999 4.133998 4.824885 5.995812 18 H 4.918684 4.220963 2.773380 2.143177 3.452610 19 H 4.047791 2.706028 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 4.921408 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718814 2.492992 0.000000 10 C 4.219319 1.080287 4.573390 2.638719 0.000000 11 C 3.673906 2.704887 5.302347 4.656762 2.941842 12 H 2.130394 4.925284 4.305286 5.012597 4.657562 13 H 1.088475 6.004286 2.457686 4.305709 5.305420 14 H 4.042727 3.728046 5.933801 5.612177 4.022440 15 O 5.162584 3.450861 6.157521 5.122403 3.623072 16 S 5.392023 3.197517 5.886624 4.448482 3.169950 17 O 6.459063 3.284964 6.691978 4.828334 3.386253 18 H 4.601354 2.091224 6.002353 4.925246 2.702944 19 H 4.881616 1.796798 4.769029 2.442611 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080669 2.435403 4.763404 0.000000 15 O 3.218328 4.769803 6.026058 3.705271 0.000000 16 S 3.941173 5.512401 6.321172 4.683952 1.408358 17 O 4.832278 6.691891 7.444270 5.664569 2.615983 18 H 1.080761 3.716615 5.560942 1.799632 3.046231 19 H 4.021912 5.614530 5.939924 5.102493 4.283013 16 17 18 19 16 S 0.000000 17 O 1.408857 0.000000 18 H 3.665550 4.307355 0.000000 19 H 3.497923 3.358643 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276891 0.5768764 0.5239553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7466896711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658722043E-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 -0.000028003 -0.000035193 -0.000039458 2 6 0.000002432 0.000009759 0.000028701 3 6 0.000107187 0.000018994 0.000125292 4 6 0.000154843 0.000013435 0.000099659 5 6 0.000139048 -0.000041708 0.000045414 6 6 0.000043217 -0.000052243 -0.000013382 7 1 0.000024664 0.000004925 0.000023955 8 1 -0.000012848 0.000000117 -0.000006304 9 1 -0.000004496 0.000004527 0.000001595 10 6 0.000181987 0.000065103 0.000225956 11 6 0.000211010 0.000037496 0.000125942 12 1 0.000016093 -0.000007097 0.000005468 13 1 0.000000941 -0.000007438 -0.000003449 14 1 0.000020641 0.000001457 0.000010121 15 8 -0.000501588 0.000087033 -0.000097418 16 16 -0.000579188 0.000080958 -0.000430212 17 8 0.000190602 -0.000192904 -0.000136733 18 1 0.000020603 0.000005965 0.000013036 19 1 0.000012856 0.000006814 0.000021816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579188 RMS 0.000141170 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 = 0.021691371 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42370 # 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 2.729040 -1.189307 -0.535330 2 6 0 1.620720 -1.544202 0.142873 3 6 0 0.777295 -0.555739 0.837240 4 6 0 1.172461 0.873073 0.720746 5 6 0 2.406517 1.171740 -0.025919 6 6 0 3.137574 0.207868 -0.617870 7 1 0 -0.938902 -0.291046 2.093338 8 1 0 3.355674 -1.923250 -1.040192 9 1 0 1.306898 -2.585350 0.216546 10 6 0 -0.297167 -0.958575 1.536923 11 6 0 0.449872 1.872716 1.253536 12 1 0 2.696918 2.221526 -0.079776 13 1 0 4.047683 0.431331 -1.171542 14 1 0 0.721413 2.914927 1.164938 15 8 0 -1.934446 1.250619 -0.856303 16 16 0 -2.250996 -0.121497 -0.849285 17 8 0 -3.203999 -0.947504 -0.221632 18 1 0 -0.471414 1.726000 1.799188 19 1 0 -0.595231 -1.992752 1.629877 --------------------------------------------------------------------- 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 2.872991 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.601148 3.453459 2.143169 2.774353 4.221708 8 H 1.089140 2.133866 3.470284 3.960649 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674969 2.442259 1.343987 2.486139 3.780294 11 C 4.215524 3.778861 2.485539 1.343610 2.440663 12 H 3.441271 3.922816 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875060 4.662317 3.486550 2.137736 2.701188 15 O 5.272984 4.631261 3.672132 3.504639 4.420375 16 S 5.102896 4.242482 3.493348 3.895411 4.903348 17 O 5.946245 4.875123 4.138284 4.832802 6.000616 18 H 4.918526 4.220738 2.773257 2.143093 3.452638 19 H 4.047768 2.706071 2.139417 3.487723 4.665422 6 7 8 9 10 6 C 0.000000 7 H 4.921099 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718843 2.493040 0.000000 10 C 4.219143 1.080285 4.573332 2.638715 0.000000 11 C 3.673912 2.704778 5.302286 4.656629 2.941867 12 H 2.130385 4.924899 4.305290 5.012586 4.657392 13 H 1.088479 6.003940 2.457678 4.305700 5.305219 14 H 4.042821 3.727845 5.933791 5.612066 4.022423 15 O 5.183586 3.473934 6.171922 5.135365 3.645374 16 S 5.403585 3.226355 5.892157 4.457037 3.195643 17 O 6.458130 3.304646 6.682172 4.818997 3.397397 18 H 4.601271 2.091301 6.002142 4.924925 2.702977 19 H 4.881489 1.796861 4.769041 2.442698 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435721 4.763556 0.000000 15 O 3.243979 4.795330 6.046195 3.729467 0.000000 16 S 3.961493 5.528450 6.331100 4.702359 1.408174 17 O 4.845671 6.699530 7.442473 5.678891 2.616547 18 H 1.080754 3.716771 5.560904 1.799627 3.068890 19 H 4.021905 5.614383 5.939763 5.102453 4.300470 16 17 18 19 16 S 0.000000 17 O 1.408705 0.000000 18 H 3.687081 4.324160 0.000000 19 H 3.519857 3.365456 3.724662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192068 0.5740377 0.5219978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4489295152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310754470E-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 -0.000026488 -0.000034200 -0.000035494 2 6 0.000004159 0.000007617 0.000030234 3 6 0.000101550 0.000013698 0.000122756 4 6 0.000143384 0.000009823 0.000091085 5 6 0.000128224 -0.000040699 0.000040628 6 6 0.000039158 -0.000049750 -0.000012995 7 1 0.000024514 0.000003980 0.000023167 8 1 -0.000012269 0.000000261 -0.000005636 9 1 -0.000003979 0.000004114 0.000001899 10 6 0.000180704 0.000057839 0.000220529 11 6 0.000190382 0.000033549 0.000108868 12 1 0.000014786 -0.000006745 0.000004865 13 1 0.000000686 -0.000006993 -0.000003251 14 1 0.000018406 0.000001402 0.000008272 15 8 -0.000477191 0.000083522 -0.000080404 16 16 -0.000553969 0.000084407 -0.000407710 17 8 0.000196176 -0.000173274 -0.000139690 18 1 0.000018586 0.000005425 0.000011304 19 1 0.000013182 0.000006023 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553969 RMS 0.000134369 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 = 0.023669662 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.69295 # 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 2.727894 -1.191124 -0.537205 2 6 0 1.621055 -1.544205 0.144331 3 6 0 0.782690 -0.554661 0.843305 4 6 0 1.179502 0.873584 0.725264 5 6 0 2.412701 1.170080 -0.023740 6 6 0 3.139824 0.205132 -0.618763 7 1 0 -0.926848 -0.287450 2.107704 8 1 0 3.350825 -1.925838 -1.045477 9 1 0 1.304749 -2.584644 0.217474 10 6 0 -0.288397 -0.956076 1.548837 11 6 0 0.459192 1.874443 1.258791 12 1 0 2.705738 2.219161 -0.076758 13 1 0 4.049215 0.426993 -1.174265 14 1 0 0.732151 2.916205 1.169600 15 8 0 -1.952076 1.254920 -0.859267 16 16 0 -2.260228 -0.118950 -0.857871 17 8 0 -3.199287 -0.956747 -0.225170 18 1 0 -0.461373 1.729155 1.806025 19 1 0 -0.587737 -1.989775 1.642911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 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 4.601012 3.453415 2.143041 2.774140 4.221378 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 2.442240 1.343926 2.486092 3.780141 11 C 4.215485 3.778769 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.875072 4.662251 3.486536 2.137723 2.701344 15 O 5.290461 4.648610 3.694899 3.530289 4.444838 16 S 5.112118 4.254423 3.513288 3.914483 4.918703 17 O 5.940015 4.870045 4.142397 4.840168 6.004863 18 H 4.918351 4.220499 2.773145 2.143016 3.452666 19 H 4.047735 2.706111 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 4.920781 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718883 2.493090 0.000000 10 C 4.218957 1.080283 4.573274 2.638726 0.000000 11 C 3.673908 2.704726 5.302200 4.656476 2.941913 12 H 2.130379 4.924496 4.305295 5.012573 4.657202 13 H 1.088483 6.003578 2.457672 4.305693 5.305002 14 H 4.042902 3.727697 5.933751 5.611930 4.022424 15 O 5.204551 3.497559 6.186489 5.148644 3.668146 16 S 5.415050 3.255908 5.897792 4.465991 3.221978 17 O 6.456719 3.324792 6.672032 4.809608 3.408868 18 H 4.601181 2.091500 6.001907 4.924585 2.703059 19 H 4.881343 1.796925 4.769045 2.442794 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636189 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436047 4.763695 0.000000 15 O 3.268669 4.820510 6.066316 3.752499 0.000000 16 S 3.981095 5.544161 6.340917 4.719866 1.408005 17 O 4.858214 6.706545 7.440182 5.692218 2.617075 18 H 1.080747 3.716930 5.560859 1.799618 3.090450 19 H 4.021914 5.614213 5.939577 5.102428 4.318606 16 17 18 19 16 S 0.000000 17 O 1.408562 0.000000 18 H 3.707791 4.340046 0.000000 19 H 3.542756 3.372991 3.724650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107952 0.5712512 0.5200669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1559110197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929428108E-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 -0.000025084 -0.000033365 -0.000031779 2 6 0.000005620 0.000005643 0.000031484 3 6 0.000095950 0.000008980 0.000120165 4 6 0.000132696 0.000006638 0.000083149 5 6 0.000118348 -0.000039711 0.000036332 6 6 0.000035591 -0.000047569 -0.000012503 7 1 0.000024331 0.000003139 0.000022297 8 1 -0.000011720 0.000000367 -0.000005015 9 1 -0.000003519 0.000003731 0.000002159 10 6 0.000179123 0.000051494 0.000214541 11 6 0.000171515 0.000029994 0.000093229 12 1 0.000013598 -0.000006413 0.000004327 13 1 0.000000481 -0.000006600 -0.000003051 14 1 0.000016370 0.000001310 0.000006603 15 8 -0.000455204 0.000079773 -0.000065350 16 16 -0.000529277 0.000087360 -0.000384722 17 8 0.000200997 -0.000155061 -0.000142845 18 1 0.000016731 0.000004939 0.000009726 19 1 0.000013451 0.000005352 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529277 RMS 0.000128000 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 = 0.025735241 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96219 # 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 2.726774 -1.192981 -0.538988 2 6 0 1.621476 -1.544309 0.145928 3 6 0 0.788151 -0.553733 0.849480 4 6 0 1.186352 0.873985 0.729609 5 6 0 2.418704 1.168367 -0.021676 6 6 0 3.141991 0.202372 -0.619661 7 1 0 -0.914449 -0.284131 2.122500 8 1 0 3.346032 -1.928429 -1.050634 9 1 0 1.302768 -2.584054 0.218614 10 6 0 -0.279348 -0.953803 1.561078 11 6 0 0.468040 1.876054 1.263496 12 1 0 2.714290 2.216756 -0.073926 13 1 0 4.050660 0.422670 -1.176968 14 1 0 0.742211 2.917400 1.173459 15 8 0 -1.969767 1.259386 -0.861811 16 16 0 -2.269424 -0.116194 -0.866475 17 8 0 -3.194202 -0.965901 -0.228942 18 1 0 -0.451859 1.732163 1.812202 19 1 0 -0.579795 -1.987059 1.656430 --------------------------------------------------------------------- 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 2.873079 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875870 2.469031 1.346802 7 H 4.600873 3.453376 2.142922 2.773940 4.221037 8 H 1.089104 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779974 11 C 4.215425 3.778659 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 4.875058 4.662164 3.486521 2.137711 2.701498 15 O 5.308090 4.666184 3.717800 3.555593 4.469093 16 S 5.121398 4.266565 3.533371 3.933234 4.933795 17 O 5.933435 4.864755 4.146326 4.846984 6.008559 18 H 4.918157 4.220244 2.773045 2.142945 3.452695 19 H 4.047693 2.706149 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 4.920451 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442327 3.718936 2.493143 0.000000 10 C 4.218759 1.080282 4.573218 2.638754 0.000000 11 C 3.673895 2.704730 5.302087 4.656298 2.941979 12 H 2.130375 4.924071 4.305301 5.012559 4.656990 13 H 1.088486 6.003197 2.457667 4.305688 5.304767 14 H 4.042969 3.727600 5.933678 5.611768 4.022442 15 O 5.225513 3.521683 6.201253 5.162251 3.691357 16 S 5.426400 3.286051 5.903513 4.475300 3.248847 17 O 6.454833 3.345349 6.661554 4.800153 3.420628 18 H 4.601084 2.091821 6.001645 4.924223 2.703191 19 H 4.881177 1.796992 4.769041 2.442900 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636364 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436384 4.763824 0.000000 15 O 3.292433 4.845381 6.086458 3.774409 0.000000 16 S 3.999942 5.559515 6.350610 4.736451 1.407848 17 O 4.869918 6.712945 7.437400 5.704569 2.617569 18 H 1.080739 3.717097 5.560808 1.799605 3.110934 19 H 4.021940 5.614017 5.939365 5.102418 4.337392 16 17 18 19 16 S 0.000000 17 O 1.408426 0.000000 18 H 3.727637 4.355028 0.000000 19 H 3.566516 3.381201 3.724681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024734 0.5685199 0.5181632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8678741893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517111239E-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 -0.000023753 -0.000032662 -0.000028238 2 6 0.000006787 0.000003849 0.000032450 3 6 0.000090326 0.000004886 0.000117322 4 6 0.000122694 0.000003905 0.000075787 5 6 0.000109331 -0.000038737 0.000032452 6 6 0.000032473 -0.000045674 -0.000011894 7 1 0.000024068 0.000002407 0.000021324 8 1 -0.000011187 0.000000436 -0.000004426 9 1 -0.000003116 0.000003380 0.000002377 10 6 0.000176897 0.000046060 0.000207709 11 6 0.000154364 0.000026796 0.000078967 12 1 0.000012520 -0.000006104 0.000003841 13 1 0.000000322 -0.000006256 -0.000002846 14 1 0.000014530 0.000001177 0.000005113 15 8 -0.000435396 0.000075640 -0.000052030 16 16 -0.000504566 0.000089717 -0.000360914 17 8 0.000205034 -0.000138125 -0.000146103 18 1 0.000015039 0.000004505 0.000008290 19 1 0.000013633 0.000004801 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504566 RMS 0.000121933 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 = 0.027894969 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23144 # 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 2.725680 -1.194885 -0.540671 2 6 0 1.621976 -1.544514 0.147656 3 6 0 0.793664 -0.552944 0.855742 4 6 0 1.193013 0.874284 0.733775 5 6 0 2.424537 1.166600 -0.019724 6 6 0 3.144083 0.199581 -0.620554 7 1 0 -0.901754 -0.281056 2.137643 8 1 0 3.341301 -1.931036 -1.055646 9 1 0 1.300940 -2.583576 0.219958 10 6 0 -0.270059 -0.951735 1.573587 11 6 0 0.476430 1.877560 1.267660 12 1 0 2.722591 2.214309 -0.071274 13 1 0 4.052035 0.418346 -1.179637 14 1 0 0.751621 2.918517 1.176542 15 8 0 -1.987557 1.264017 -0.863951 16 16 0 -2.278554 -0.113237 -0.875049 17 8 0 -3.188741 -0.974979 -0.232969 18 1 0 -0.442861 1.735040 1.817726 19 1 0 -0.571452 -1.984577 1.670370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600731 3.453344 2.142810 2.773753 4.220681 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779792 11 C 4.215342 3.778529 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962720 3.470307 2.134018 14 H 4.875019 4.662057 3.486506 2.137700 2.701651 15 O 5.325910 4.684007 3.740840 3.580593 4.493193 16 S 5.130705 4.278856 3.553520 3.951619 4.948599 17 O 5.926502 4.859243 4.150056 4.853261 6.011716 18 H 4.917941 4.219971 2.772955 2.142880 3.452726 19 H 4.047641 2.706185 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 4.920107 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719002 2.493200 0.000000 10 C 4.218548 1.080281 4.573163 2.638798 0.000000 11 C 3.673872 2.704789 5.301947 4.656096 2.942065 12 H 2.130373 4.923620 4.305308 5.012545 4.656754 13 H 1.088489 6.002793 2.457664 4.305685 5.304513 14 H 4.043023 3.727550 5.933572 5.611580 4.022478 15 O 5.246522 3.546235 6.216256 5.176200 3.714963 16 S 5.437611 3.316633 5.909296 4.484907 3.276118 17 O 6.452478 3.366251 6.650736 4.790612 3.432622 18 H 4.600978 2.092265 6.001354 4.923834 2.703372 19 H 4.880991 1.797061 4.769032 2.443020 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636548 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080567 2.436735 4.763945 0.000000 15 O 3.315332 4.869999 6.106676 3.795270 0.000000 16 S 4.018010 5.574493 6.360166 4.752107 1.407705 17 O 4.880814 6.718747 7.434136 5.715985 2.618031 18 H 1.080731 3.717271 5.560751 1.799589 3.130389 19 H 4.021982 5.613794 5.939125 5.102423 4.356777 16 17 18 19 16 S 0.000000 17 O 1.408299 0.000000 18 H 3.746589 4.369143 0.000000 19 H 3.590998 3.390014 3.724755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942626 0.5658466 0.5162869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5850347598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075509368E-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 -0.000022470 -0.000032069 -0.000024815 2 6 0.000007652 0.000002239 0.000033123 3 6 0.000084639 0.000001452 0.000114069 4 6 0.000113298 0.000001634 0.000068914 5 6 0.000101082 -0.000037772 0.000028916 6 6 0.000029762 -0.000044030 -0.000011160 7 1 0.000023693 0.000001788 0.000020240 8 1 -0.000010661 0.000000467 -0.000003858 9 1 -0.000002763 0.000003063 0.000002557 10 6 0.000173731 0.000041503 0.000199835 11 6 0.000138858 0.000023932 0.000066024 12 1 0.000011537 -0.000005819 0.000003400 13 1 0.000000207 -0.000005959 -0.000002630 14 1 0.000012882 0.000001008 0.000003793 15 8 -0.000417511 0.000070979 -0.000040195 16 16 -0.000479412 0.000091416 -0.000336074 17 8 0.000208274 -0.000122317 -0.000149380 18 1 0.000013508 0.000004118 0.000006989 19 1 0.000013696 0.000004368 0.000020251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479412 RMS 0.000116054 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 = 0.030166495 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50069 # 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 2.724615 -1.196846 -0.542243 2 6 0 1.622540 -1.544818 0.149511 3 6 0 0.799209 -0.552282 0.862063 4 6 0 1.199491 0.874490 0.737757 5 6 0 2.430213 1.164775 -0.017882 6 6 0 3.146112 0.196748 -0.621431 7 1 0 -0.888818 -0.278187 2.153039 8 1 0 3.336635 -1.933677 -1.060488 9 1 0 1.299244 -2.583206 0.221500 10 6 0 -0.260578 -0.949840 1.586294 11 6 0 0.484384 1.878973 1.271297 12 1 0 2.730663 2.211815 -0.068801 13 1 0 4.053358 0.414001 -1.182253 14 1 0 0.760423 2.919567 1.178883 15 8 0 -2.005497 1.268813 -0.865697 16 16 0 -2.287584 -0.110089 -0.883544 17 8 0 -3.182900 -0.983997 -0.237275 18 1 0 -0.434357 1.737803 1.822612 19 1 0 -0.562772 -1.982297 1.684651 --------------------------------------------------------------------- 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 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469020 1.346795 7 H 4.600585 3.453317 2.142705 2.773576 4.220309 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779595 11 C 4.215237 3.778379 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.874954 4.661929 3.486491 2.137689 2.701804 15 O 5.343973 4.702108 3.764029 3.605344 4.517205 16 S 5.140006 4.291238 3.573649 3.969598 4.963090 17 O 5.919210 4.853492 4.153567 4.859014 6.014349 18 H 4.917703 4.219679 2.772873 2.142821 3.452759 19 H 4.047580 2.706221 2.139295 3.487608 4.664830 6 7 8 9 10 6 C 0.000000 7 H 4.919747 0.000000 8 H 2.183525 5.560742 0.000000 9 H 3.442325 3.719082 2.493259 0.000000 10 C 4.218323 1.080280 4.573109 2.638862 0.000000 11 C 3.673839 2.704901 5.301778 4.655868 2.942171 12 H 2.130374 4.923142 4.305316 5.012530 4.656492 13 H 1.088492 6.002366 2.457663 4.305684 5.304239 14 H 4.043067 3.727547 5.933433 5.611365 4.022529 15 O 5.267643 3.571127 6.231553 5.190507 3.738906 16 S 5.448661 3.347483 5.915118 4.494749 3.303640 17 O 6.449661 3.387416 6.639571 4.780958 3.444784 18 H 4.600865 2.092828 6.001034 4.923418 2.703603 19 H 4.880786 1.797132 4.769017 2.443155 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437104 4.764058 0.000000 15 O 3.337445 4.894436 6.127041 3.815181 0.000000 16 S 4.035283 5.589083 6.369571 4.766841 1.407574 17 O 4.890946 6.723974 7.430398 5.726527 2.618463 18 H 1.080723 3.717456 5.560688 1.799570 3.148878 19 H 4.022039 5.613544 5.938857 5.102442 4.376693 16 17 18 19 16 S 0.000000 17 O 1.408180 0.000000 18 H 3.764630 4.382444 0.000000 19 H 3.616043 3.399335 3.724871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861857 0.5632339 0.5144373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3075920256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605763608E-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 -0.000021202 -0.000031563 -0.000021463 2 6 0.000008208 0.000000815 0.000033501 3 6 0.000078873 -0.000001319 0.000110286 4 6 0.000104445 -0.000000175 0.000062450 5 6 0.000093515 -0.000036797 0.000025664 6 6 0.000027424 -0.000042612 -0.000010296 7 1 0.000023177 0.000001281 0.000019046 8 1 -0.000010129 0.000000462 -0.000003305 9 1 -0.000002463 0.000002781 0.000002698 10 6 0.000169419 0.000037767 0.000190838 11 6 0.000124907 0.000021388 0.000054323 12 1 0.000010640 -0.000005557 0.000002993 13 1 0.000000128 -0.000005704 -0.000002405 14 1 0.000011416 0.000000811 0.000002638 15 8 -0.000401286 0.000065631 -0.000029585 16 16 -0.000453540 0.000092451 -0.000310135 17 8 0.000210715 -0.000107480 -0.000152596 18 1 0.000012131 0.000003777 0.000005809 19 1 0.000013620 0.000004044 0.000019539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453540 RMS 0.000110287 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 = 0.032579468 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.76994 # 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 2.723579 -1.198872 -0.543694 2 6 0 1.623156 -1.545215 0.151485 3 6 0 0.804764 -0.551729 0.868410 4 6 0 1.205793 0.874613 0.741548 5 6 0 2.435749 1.162890 -0.016151 6 6 0 3.148093 0.193859 -0.622282 7 1 0 -0.875708 -0.275475 2.168586 8 1 0 3.332040 -1.936371 -1.065132 9 1 0 1.297656 -2.582937 0.223236 10 6 0 -0.250961 -0.948083 1.599121 11 6 0 0.491933 1.880307 1.274424 12 1 0 2.738531 2.209269 -0.066506 13 1 0 4.054650 0.409611 -1.184799 14 1 0 0.768670 2.920560 1.180521 15 8 0 -2.023647 1.273772 -0.867056 16 16 0 -2.296479 -0.106762 -0.891912 17 8 0 -3.176672 -0.992978 -0.241885 18 1 0 -0.426317 1.740475 1.826881 19 1 0 -0.553828 -1.980177 1.699184 --------------------------------------------------------------------- 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 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600434 3.453297 2.142606 2.773408 4.219920 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089938 2.187465 3.497391 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779381 11 C 4.215108 3.778208 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874865 4.661782 3.486474 2.137679 2.701958 15 O 5.362340 4.720518 3.787375 3.629907 4.541206 16 S 5.149266 4.303646 3.593666 3.987129 4.977244 17 O 5.911551 4.847480 4.156837 4.864262 6.016477 18 H 4.917441 4.219366 2.772801 2.142767 3.452795 19 H 4.047510 2.706257 2.139257 3.487572 4.664635 6 7 8 9 10 6 C 0.000000 7 H 4.919370 0.000000 8 H 2.183536 5.560634 0.000000 9 H 3.442327 3.719178 2.493323 0.000000 10 C 4.218083 1.080278 4.573057 2.638944 0.000000 11 C 3.673797 2.705063 5.301581 4.655613 2.942296 12 H 2.130377 4.922633 4.305326 5.012516 4.656205 13 H 1.088494 6.001914 2.457665 4.305685 5.303944 14 H 4.043099 3.727586 5.933262 5.611123 4.022595 15 O 5.288953 3.596256 6.247210 5.205190 3.763122 16 S 5.459527 3.378417 5.920954 4.504754 3.331248 17 O 6.446390 3.408756 6.628051 4.771155 3.457037 18 H 4.600742 2.093507 6.000682 4.922973 2.703880 19 H 4.880559 1.797207 4.768997 2.443305 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636951 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437491 4.764165 0.000000 15 O 3.358863 4.918778 6.147637 3.834256 0.000000 16 S 4.051752 5.603269 6.378814 4.780669 1.407455 17 O 4.900370 6.728653 7.426195 5.736266 2.618867 18 H 1.080715 3.717653 5.560619 1.799549 3.166476 19 H 4.022111 5.613265 5.938562 5.102474 4.397060 16 17 18 19 16 S 0.000000 17 O 1.408068 0.000000 18 H 3.781749 4.394999 0.000000 19 H 3.641469 3.409050 3.725026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782671 0.5606843 0.5126135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0357459054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108595658E-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=1.76D-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 -0.000019925 -0.000031118 -0.000018164 2 6 0.000008453 -0.000000426 0.000033586 3 6 0.000073045 -0.000003433 0.000105907 4 6 0.000096086 -0.000001548 0.000056320 5 6 0.000086552 -0.000035805 0.000022652 6 6 0.000025428 -0.000041393 -0.000009303 7 1 0.000022507 0.000000881 0.000017754 8 1 -0.000009587 0.000000420 -0.000002765 9 1 -0.000002208 0.000002535 0.000002803 10 6 0.000163845 0.000034784 0.000180733 11 6 0.000112402 0.000019159 0.000043783 12 1 0.000009819 -0.000005317 0.000002615 13 1 0.000000085 -0.000005487 -0.000002168 14 1 0.000010123 0.000000597 0.000001635 15 8 -0.000386460 0.000059423 -0.000019945 16 16 -0.000426842 0.000092883 -0.000283180 17 8 0.000212381 -0.000093453 -0.000155691 18 1 0.000010900 0.000003480 0.000004742 19 1 0.000013395 0.000003820 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426842 RMS 0.000104589 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 = 0.035178013 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03919 # 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 2.722574 -1.200977 -0.545009 2 6 0 1.623808 -1.545703 0.153572 3 6 0 0.810305 -0.551265 0.874751 4 6 0 1.211929 0.874665 0.745140 5 6 0 2.441162 1.160941 -0.014529 6 6 0 3.150041 0.190899 -0.623097 7 1 0 -0.862499 -0.272872 2.184174 8 1 0 3.327523 -1.939140 -1.069549 9 1 0 1.296150 -2.582763 0.225157 10 6 0 -0.241269 -0.946425 1.611986 11 6 0 0.499112 1.881579 1.277058 12 1 0 2.746224 2.206664 -0.064390 13 1 0 4.055936 0.405150 -1.187256 14 1 0 0.776423 2.921507 1.181497 15 8 0 -2.042075 1.278892 -0.868024 16 16 0 -2.305200 -0.103266 -0.900105 17 8 0 -3.170048 -1.001949 -0.246829 18 1 0 -0.418706 1.743084 1.830552 19 1 0 -0.544706 -1.978174 1.713873 --------------------------------------------------------------------- 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 2.873121 2.525426 1.487071 0.000000 5 C 2.437059 2.832357 2.526294 1.473115 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.600279 3.453283 2.142513 2.773248 4.219513 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922222 10 C 3.674478 2.442257 1.343680 2.485875 3.779150 11 C 4.214957 3.778018 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134011 14 H 4.874751 4.661615 3.486458 2.137670 2.702115 15 O 5.381075 4.739271 3.810881 3.654345 4.565280 16 S 5.158447 4.316013 3.613474 4.004171 4.991034 17 O 5.903518 4.841182 4.159840 4.869025 6.018117 18 H 4.917157 4.219034 2.772736 2.142718 3.452834 19 H 4.047432 2.706294 2.139217 3.487535 4.664421 6 7 8 9 10 6 C 0.000000 7 H 4.918976 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719289 2.493389 0.000000 10 C 4.217829 1.080277 4.573006 2.639044 0.000000 11 C 3.673746 2.705273 5.301355 4.655332 2.942439 12 H 2.130383 4.922095 4.305339 5.012502 4.655891 13 H 1.088497 6.001437 2.457668 4.305689 5.303629 14 H 4.043122 3.727664 5.933060 5.610855 4.022675 15 O 5.310535 3.621503 6.263299 5.220266 3.787530 16 S 5.470185 3.409242 5.926779 4.514847 3.358769 17 O 6.442669 3.430177 6.616164 4.761163 3.469297 18 H 4.600612 2.094297 6.000299 4.922497 2.704203 19 H 4.880314 1.797284 4.768974 2.443472 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637172 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437899 4.764267 0.000000 15 O 3.379680 4.943116 6.168555 3.852616 0.000000 16 S 4.067409 5.617036 6.387879 4.793613 1.407348 17 O 4.909145 6.732812 7.421534 5.745281 2.619245 18 H 1.080707 3.717862 5.560544 1.799524 3.183254 19 H 4.022196 5.612960 5.938240 5.102517 4.417780 16 17 18 19 16 S 0.000000 17 O 1.407963 0.000000 18 H 3.797941 4.406881 0.000000 19 H 3.667083 3.419033 3.725219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705324 0.5582007 0.5108144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7697245251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584475943E-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=6.66D-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 -0.000018626 -0.000030712 -0.000014920 2 6 0.000008404 -0.000001492 0.000033381 3 6 0.000067179 -0.000004915 0.000100916 4 6 0.000088189 -0.000002505 0.000050489 5 6 0.000080134 -0.000034791 0.000019844 6 6 0.000023740 -0.000040346 -0.000008198 7 1 0.000021678 0.000000587 0.000016386 8 1 -0.000009028 0.000000343 -0.000002237 9 1 -0.000001996 0.000002323 0.000002875 10 6 0.000156999 0.000032472 0.000169641 11 6 0.000101225 0.000017239 0.000034314 12 1 0.000009065 -0.000005098 0.000002262 13 1 0.000000072 -0.000005306 -0.000001919 14 1 0.000008992 0.000000377 0.000000773 15 8 -0.000372783 0.000052146 -0.000011046 16 16 -0.000399384 0.000092855 -0.000255426 17 8 0.000213319 -0.000080079 -0.000158615 18 1 0.000009805 0.000003227 0.000003777 19 1 0.000013016 0.000003676 0.000017702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399384 RMS 0.000098958 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 = 0.038025056 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30844 # 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 2.721604 -1.203172 -0.546174 2 6 0 1.624478 -1.546275 0.155764 3 6 0 0.815806 -0.550871 0.881049 4 6 0 1.217907 0.874659 0.748526 5 6 0 2.446471 1.158922 -0.013019 6 6 0 3.151972 0.187852 -0.623861 7 1 0 -0.849267 -0.270321 2.199690 8 1 0 3.323091 -1.942007 -1.073702 9 1 0 1.294695 -2.582675 0.227258 10 6 0 -0.231570 -0.944823 1.624806 11 6 0 0.505958 1.882809 1.279215 12 1 0 2.753771 2.203994 -0.062459 13 1 0 4.057240 0.400589 -1.189603 14 1 0 0.783746 2.922422 1.181848 15 8 0 -2.060845 1.284169 -0.868585 16 16 0 -2.313709 -0.099615 -0.908075 17 8 0 -3.163017 -1.010935 -0.252135 18 1 0 -0.411489 1.745660 1.833642 19 1 0 -0.535495 -1.976240 1.728620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 4.600119 3.453275 2.142426 2.773096 4.219088 8 H 1.089014 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778905 11 C 4.214785 3.777809 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874616 4.661430 3.486441 2.137661 2.702275 15 O 5.400244 4.758394 3.834542 3.678717 4.589508 16 S 5.167513 4.328267 3.632969 4.020677 5.004434 17 O 5.895098 4.834571 4.162547 4.873324 6.019287 18 H 4.916850 4.218682 2.772678 2.142674 3.452877 19 H 4.047347 2.706331 2.139174 3.487496 4.664190 6 7 8 9 10 6 C 0.000000 7 H 4.918565 0.000000 8 H 2.183561 5.560414 0.000000 9 H 3.442340 3.719414 2.493460 0.000000 10 C 4.217560 1.080276 4.572957 2.639163 0.000000 11 C 3.673687 2.705527 5.301102 4.655026 2.942598 12 H 2.130391 4.921528 4.305353 5.012489 4.655553 13 H 1.088499 6.000936 2.457675 4.305695 5.303293 14 H 4.043137 3.727779 5.932828 5.610561 4.022768 15 O 5.332473 3.646735 6.279893 5.235743 3.812040 16 S 5.480610 3.439758 5.932568 4.524948 3.386025 17 O 6.438506 3.451579 6.603898 4.750935 3.481474 18 H 4.600473 2.095189 5.999886 4.921994 2.704567 19 H 4.880049 1.797365 4.768948 2.443654 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438327 4.764366 0.000000 15 O 3.399984 4.967540 6.189890 3.870381 0.000000 16 S 4.082249 5.630368 6.396753 4.805696 1.407252 17 O 4.917333 6.736478 7.416425 5.753654 2.619599 18 H 1.080698 3.718084 5.560465 1.799497 3.199278 19 H 4.022294 5.612628 5.937892 5.102572 4.438742 16 17 18 19 16 S 0.000000 17 O 1.407866 0.000000 18 H 3.813200 4.418166 0.000000 19 H 3.692686 3.429151 3.725446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630087 0.5557865 0.5090394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5098133808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033790371E-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 -0.000017302 -0.000030324 -0.000011749 2 6 0.000008078 -0.000002392 0.000032901 3 6 0.000061323 -0.000005803 0.000095362 4 6 0.000080734 -0.000003080 0.000044909 5 6 0.000074213 -0.000033751 0.000017226 6 6 0.000022327 -0.000039444 -0.000006994 7 1 0.000020697 0.000000390 0.000014963 8 1 -0.000008453 0.000000235 -0.000001725 9 1 -0.000001826 0.000002145 0.000002908 10 6 0.000148955 0.000030740 0.000157764 11 6 0.000091262 0.000015621 0.000025828 12 1 0.000008369 -0.000004900 0.000001931 13 1 0.000000088 -0.000005155 -0.000001660 14 1 0.000008011 0.000000162 0.000000042 15 8 -0.000360006 0.000043619 -0.000002689 16 16 -0.000371394 0.000092541 -0.000227190 17 8 0.000213594 -0.000067218 -0.000161341 18 1 0.000008836 0.000003014 0.000002902 19 1 0.000012496 0.000003601 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371394 RMS 0.000093426 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 = 0.041191631 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57769 # 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 2.720670 -1.205471 -0.547172 2 6 0 1.625147 -1.546927 0.158055 3 6 0 0.821237 -0.550524 0.887267 4 6 0 1.223734 0.874609 0.751693 5 6 0 2.451694 1.156830 -0.011621 6 6 0 3.153904 0.184700 -0.624564 7 1 0 -0.836098 -0.267767 2.215021 8 1 0 3.318754 -1.944999 -1.077555 9 1 0 1.293260 -2.582663 0.229531 10 6 0 -0.221936 -0.943235 1.637493 11 6 0 0.512505 1.884016 1.280905 12 1 0 2.761202 2.201250 -0.060716 13 1 0 4.058590 0.395896 -1.191816 14 1 0 0.790701 2.923318 1.181609 15 8 0 -2.080020 1.289594 -0.868713 16 16 0 -2.321963 -0.095819 -0.915779 17 8 0 -3.155568 -1.019964 -0.257835 18 1 0 -0.404633 1.748235 1.836165 19 1 0 -0.526292 -1.974325 1.743324 --------------------------------------------------------------------- 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 2.873081 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.599956 3.453272 2.142344 2.772951 4.218648 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674296 2.442313 1.343603 2.485791 3.778644 11 C 4.214592 3.777583 2.485408 1.343434 2.441286 12 H 3.441516 3.922667 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874460 4.661228 3.486424 2.137652 2.702439 15 O 5.419904 4.777903 3.858341 3.703069 4.613964 16 S 5.176422 4.340335 3.652046 4.036603 5.017413 17 O 5.886280 4.827617 4.164926 4.877175 6.020004 18 H 4.916522 4.218311 2.772627 2.142634 3.452923 19 H 4.047254 2.706369 2.139129 3.487455 4.663943 6 7 8 9 10 6 C 0.000000 7 H 4.918138 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719554 2.493534 0.000000 10 C 4.217278 1.080274 4.572909 2.639299 0.000000 11 C 3.673619 2.705822 5.300823 4.654695 2.942772 12 H 2.130402 4.920934 4.305370 5.012477 4.655192 13 H 1.088501 6.000413 2.457683 4.305705 5.302939 14 H 4.043144 3.727927 5.932570 5.610245 4.022872 15 O 5.354845 3.671802 6.297060 5.251622 3.836544 16 S 5.490776 3.469765 5.938294 4.534972 3.412833 17 O 6.433906 3.472860 6.591242 4.740425 3.493473 18 H 4.600328 2.096177 5.999446 4.921463 2.704970 19 H 4.879767 1.797447 4.768920 2.443852 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438776 4.764463 0.000000 15 O 3.419851 4.992135 6.211733 3.887662 0.000000 16 S 4.096264 5.643246 6.405423 4.816939 1.407167 17 O 4.924995 6.739677 7.410874 5.761468 2.619930 18 H 1.080690 3.718318 5.560382 1.799468 3.214598 19 H 4.022403 5.612272 5.937520 5.102636 4.459818 16 17 18 19 16 S 0.000000 17 O 1.407776 0.000000 18 H 3.827517 4.428928 0.000000 19 H 3.718071 3.439263 3.725705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557248 0.5534460 0.5072881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2563820375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456984506E-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 -0.000015968 -0.000029935 -0.000008679 2 6 0.000007496 -0.000003133 0.000032166 3 6 0.000055546 -0.000006149 0.000089302 4 6 0.000073713 -0.000003310 0.000039580 5 6 0.000068751 -0.000032682 0.000014792 6 6 0.000021166 -0.000038661 -0.000005707 7 1 0.000019582 0.000000281 0.000013523 8 1 -0.000007864 0.000000098 -0.000001240 9 1 -0.000001691 0.000001998 0.000002912 10 6 0.000139858 0.000029505 0.000145352 11 6 0.000082401 0.000014294 0.000018231 12 1 0.000007729 -0.000004722 0.000001620 13 1 0.000000124 -0.000005032 -0.000001393 14 1 0.000007163 -0.000000039 -0.000000577 15 8 -0.000347892 0.000033659 0.000005288 16 16 -0.000343185 0.000092207 -0.000198915 17 8 0.000213244 -0.000054798 -0.000163810 18 1 0.000007981 0.000002841 0.000002111 19 1 0.000011847 0.000003578 0.000015444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347892 RMS 0.000088052 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 = 0.044748862 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.84693 # 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 2.719773 -1.207884 -0.547988 2 6 0 1.625793 -1.547651 0.160433 3 6 0 0.826566 -0.550202 0.893367 4 6 0 1.229417 0.874527 0.754627 5 6 0 2.456849 1.154661 -0.010339 6 6 0 3.155854 0.181428 -0.625189 7 1 0 -0.823078 -0.265154 2.230053 8 1 0 3.314520 -1.948139 -1.081071 9 1 0 1.291812 -2.582717 0.231965 10 6 0 -0.212439 -0.941616 1.649963 11 6 0 0.518787 1.885223 1.282136 12 1 0 2.768545 2.198425 -0.059166 13 1 0 4.060014 0.391043 -1.193870 14 1 0 0.797351 2.924212 1.180808 15 8 0 -2.099649 1.295150 -0.868366 16 16 0 -2.329923 -0.091889 -0.923174 17 8 0 -3.147688 -1.029062 -0.263958 18 1 0 -0.398107 1.750845 1.838124 19 1 0 -0.517195 -1.972379 1.757886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453274 2.142267 2.772813 4.218193 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778370 11 C 4.214381 3.777340 2.485390 1.343416 2.441372 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.874286 4.661013 3.486406 2.137643 2.702605 15 O 5.440098 4.797799 3.882238 3.727427 4.638709 16 S 5.185137 4.352142 3.670599 4.051898 5.029944 17 O 5.877053 4.820287 4.166942 4.880595 6.020282 18 H 4.916176 4.217925 2.772582 2.142599 3.452973 19 H 4.047156 2.706409 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 4.917697 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216983 1.080271 4.572863 2.639451 0.000000 11 C 3.673544 2.706154 5.300522 4.654343 2.942959 12 H 2.130415 4.920315 4.305389 5.012467 4.654809 13 H 1.088504 5.999869 2.457694 4.305717 5.302568 14 H 4.043146 3.728104 5.932288 5.609908 4.022986 15 O 5.377716 3.696537 6.314855 5.267884 3.860916 16 S 5.500659 3.499064 5.943932 4.544836 3.439013 17 O 6.428874 3.493917 6.578184 4.729582 3.505200 18 H 4.600176 2.097251 5.998982 4.920908 2.705407 19 H 4.879469 1.797532 4.768889 2.444064 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439243 4.764558 0.000000 15 O 3.439339 5.016974 6.234165 3.904558 0.000000 16 S 4.109442 5.655654 6.413875 4.827365 1.407092 17 O 4.932190 6.742434 7.404890 5.768800 2.620240 18 H 1.080683 3.718564 5.560296 1.799437 3.229240 19 H 4.022522 5.611895 5.937126 5.102710 4.480860 16 17 18 19 16 S 0.000000 17 O 1.407692 0.000000 18 H 3.840879 4.439237 0.000000 19 H 3.743034 3.449231 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487112 0.5511840 0.5055609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0099120833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854670436E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000014641 -0.000029524 -0.000005756 2 6 0.000006681 -0.000003718 0.000031203 3 6 0.000049911 -0.000006024 0.000082873 4 6 0.000067120 -0.000003239 0.000034498 5 6 0.000063728 -0.000031591 0.000012547 6 6 0.000020215 -0.000037980 -0.000004372 7 1 0.000018354 0.000000246 0.000012088 8 1 -0.000007265 -0.000000062 -0.000000784 9 1 -0.000001590 0.000001886 0.000002884 10 6 0.000129937 0.000028690 0.000132696 11 6 0.000074535 0.000013246 0.000011427 12 1 0.000007144 -0.000004561 0.000001337 13 1 0.000000181 -0.000004934 -0.000001119 14 1 0.000006438 -0.000000217 -0.000001098 15 8 -0.000336225 0.000022127 0.000013008 16 16 -0.000315228 0.000092029 -0.000171005 17 8 0.000212389 -0.000042679 -0.000166041 18 1 0.000007228 0.000002703 0.000001394 19 1 0.000011088 0.000003599 0.000014223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336225 RMS 0.000082918 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 = 0.048817136 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11617 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -12.11617 2 -0.00952 -11.84693 3 -0.00948 -11.57769 4 -0.00943 -11.30844 5 -0.00938 -11.03919 6 -0.00933 -10.76994 7 -0.00928 -10.50069 8 -0.00922 -10.23144 9 -0.00917 -9.96219 10 -0.00910 -9.69295 11 -0.00904 -9.42370 12 -0.00897 -9.15446 13 -0.00890 -8.88521 14 -0.00882 -8.61596 15 -0.00874 -8.34671 16 -0.00865 -8.07745 17 -0.00856 -7.80819 18 -0.00846 -7.53893 19 -0.00835 -7.26966 20 -0.00823 -7.00039 21 -0.00811 -6.73113 22 -0.00798 -6.46186 23 -0.00784 -6.19259 24 -0.00768 -5.92332 25 -0.00752 -5.65405 26 -0.00734 -5.38478 27 -0.00716 -5.11552 28 -0.00695 -4.84626 29 -0.00673 -4.57699 30 -0.00649 -4.30773 31 -0.00623 -4.03847 32 -0.00595 -3.76921 33 -0.00564 -3.49996 34 -0.00531 -3.23070 35 -0.00494 -2.96145 36 -0.00454 -2.69221 37 -0.00411 -2.42296 38 -0.00365 -2.15372 39 -0.00315 -1.88449 40 -0.00262 -1.61525 41 -0.00207 -1.34602 42 -0.00151 -1.07679 43 -0.00098 -0.80757 44 -0.00050 -0.53836 45 -0.00015 -0.26919 46 0.00000 0.00000 47 -0.00020 0.26919 48 -0.00092 0.53832 49 -0.00238 0.80751 50 -0.00479 1.07672 51 -0.00829 1.34595 52 -0.01287 1.61519 53 -0.01835 1.88444 54 -0.02447 2.15369 55 -0.03091 2.42293 56 -0.03735 2.69217 57 -0.04347 2.96137 58 -0.04899 3.23050 59 -0.05367 3.49941 60 -0.05742 3.76788 61 -0.06031 4.03594 62 -0.06253 4.30411 63 -0.06427 4.57232 64 -0.06563 4.84057 65 -0.06674 5.10913 66 -0.06767 5.37794 67 -0.06845 5.64685 68 -0.06911 5.91576 69 -0.06967 6.18461 70 -0.07015 6.45342 71 -0.07056 6.72226 72 -0.07092 6.99117 73 -0.07125 7.26017 74 -0.07156 7.52925 75 -0.07184 7.79839 76 -0.07210 8.06755 77 -0.07234 8.33674 78 -0.07257 8.60593 79 -0.07278 8.87514 80 -0.07299 9.14436 81 -0.07318 9.41358 82 -0.07336 9.68281 83 -0.07353 9.95206 84 -0.07370 10.22130 85 -0.07385 10.49056 86 -0.07400 10.75982 87 -0.07414 11.02908 88 -0.07426 11.29835 89 -0.07439 11.56761 90 -0.07450 11.83688 91 -0.07460 12.10615 92 -0.07470 12.37542 93 -0.07479 12.64469 94 -0.07487 12.91395 95 -0.07494 13.18322 96 -0.07500 13.45249 97 -0.07506 13.72176 98 -0.07510 13.99103 99 -0.07514 14.26030 -------------------------------------------------------------------------- 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 2.719773 -1.207884 -0.547988 2 6 0 1.625793 -1.547651 0.160433 3 6 0 0.826566 -0.550202 0.893367 4 6 0 1.229417 0.874527 0.754627 5 6 0 2.456849 1.154661 -0.010339 6 6 0 3.155854 0.181428 -0.625189 7 1 0 -0.823078 -0.265154 2.230053 8 1 0 3.314520 -1.948139 -1.081071 9 1 0 1.291812 -2.582717 0.231965 10 6 0 -0.212439 -0.941616 1.649963 11 6 0 0.518787 1.885223 1.282136 12 1 0 2.768545 2.198425 -0.059166 13 1 0 4.060014 0.391043 -1.193870 14 1 0 0.797351 2.924212 1.180808 15 8 0 -2.099649 1.295150 -0.868366 16 16 0 -2.329923 -0.091889 -0.923174 17 8 0 -3.147688 -1.029062 -0.263958 18 1 0 -0.398107 1.750845 1.838124 19 1 0 -0.517195 -1.972379 1.757886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453274 2.142267 2.772813 4.218193 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778370 11 C 4.214381 3.777340 2.485390 1.343416 2.441372 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.874286 4.661013 3.486406 2.137643 2.702605 15 O 5.440098 4.797799 3.882238 3.727427 4.638709 16 S 5.185137 4.352142 3.670599 4.051898 5.029944 17 O 5.877053 4.820287 4.166942 4.880595 6.020282 18 H 4.916176 4.217925 2.772582 2.142599 3.452973 19 H 4.047156 2.706409 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 4.917697 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719706 2.493612 0.000000 10 C 4.216983 1.080271 4.572863 2.639451 0.000000 11 C 3.673544 2.706154 5.300522 4.654343 2.942959 12 H 2.130415 4.920315 4.305389 5.012467 4.654809 13 H 1.088504 5.999869 2.457694 4.305717 5.302568 14 H 4.043146 3.728104 5.932288 5.609908 4.022986 15 O 5.377716 3.696537 6.314855 5.267884 3.860916 16 S 5.500659 3.499064 5.943932 4.544836 3.439013 17 O 6.428874 3.493917 6.578184 4.729582 3.505200 18 H 4.600176 2.097251 5.998982 4.920908 2.705407 19 H 4.879469 1.797532 4.768889 2.444064 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439243 4.764558 0.000000 15 O 3.439339 5.016974 6.234165 3.904558 0.000000 16 S 4.109442 5.655654 6.413875 4.827365 1.407092 17 O 4.932190 6.742434 7.404890 5.768800 2.620240 18 H 1.080683 3.718564 5.560296 1.799437 3.229240 19 H 4.022522 5.611895 5.937126 5.102710 4.480860 16 17 18 19 16 S 0.000000 17 O 1.407692 0.000000 18 H 3.840879 4.439237 0.000000 19 H 3.743034 3.449231 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487112 0.5511840 0.5055609 ********************************************************************** 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 -0.52336 -0.50565 -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 4.123513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968036 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155892 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.838012 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 4.389940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 O 0.000000 0.000000 6.570556 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.854292 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576603 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837126 Mulliken charges: 1 1 C -0.123513 2 C -0.188135 3 C 0.069114 4 C 0.031964 5 C -0.149572 6 C -0.155892 7 H 0.161988 8 H 0.145166 9 H 0.152480 10 C -0.389940 11 C -0.330067 12 H 0.150637 13 H 0.148142 14 H 0.157204 15 O -0.570556 16 S 1.145708 17 O -0.576603 18 H 0.159002 19 H 0.162874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021653 2 C -0.035655 3 C 0.069114 4 C 0.031964 5 C 0.001066 6 C -0.007750 10 C -0.065078 11 C -0.013861 15 O -0.570556 16 S 1.145708 17 O -0.576603 APT charges: 1 1 C -0.123513 2 C -0.188135 3 C 0.069114 4 C 0.031964 5 C -0.149572 6 C -0.155892 7 H 0.161988 8 H 0.145166 9 H 0.152480 10 C -0.389940 11 C -0.330067 12 H 0.150637 13 H 0.148142 14 H 0.157204 15 O -0.570556 16 S 1.145708 17 O -0.576603 18 H 0.159002 19 H 0.162874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021653 2 C -0.035655 3 C 0.069114 4 C 0.031964 5 C 0.001066 6 C -0.007750 10 C -0.065078 11 C -0.013861 15 O -0.570556 16 S 1.145708 17 O -0.576603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1788 Y= 0.1585 Z= -1.4934 Tot= 1.9092 N-N= 3.220099120833D+02 E-N=-5.727557957679D+02 KE=-3.406296197048D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.260 13.842 114.516 -39.664 -1.437 43.583 This type of calculation cannot be archived. Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 8 minutes 38.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:54:31 2016.