Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6212. 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 28-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71872 -1.13956 -0.45113 C -1.5656 -1.55529 0.12462 C -0.58463 -0.60643 0.64635 C -0.88539 0.81547 0.5138 C -2.13042 1.19739 -0.14337 C -3.01056 0.27162 -0.59291 H 0.88962 -2.09559 1.1255 H -3.45781 -1.84891 -0.82401 H -1.337 -2.61444 0.23608 C 0.63158 -1.04438 1.10567 C 0.04289 1.7657 0.85104 H -2.32784 2.2649 -0.24798 H -3.94755 0.553 -1.06821 H 0.86727 1.5927 1.5332 O 1.45931 1.18649 -0.55401 S 1.98396 -0.16857 -0.60379 O 3.25498 -0.65124 -0.1675 H -0.06659 2.80519 0.56459 H 1.24718 -0.46883 1.78916 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 -2.718722 -1.139564 -0.451134 2 6 0 -1.565598 -1.555288 0.124616 3 6 0 -0.584631 -0.606426 0.646345 4 6 0 -0.885387 0.815467 0.513798 5 6 0 -2.130419 1.197390 -0.143369 6 6 0 -3.010559 0.271619 -0.592909 7 1 0 0.889617 -2.095589 1.125501 8 1 0 -3.457807 -1.848911 -0.824007 9 1 0 -1.337001 -2.614437 0.236075 10 6 0 0.631584 -1.044384 1.105669 11 6 0 0.042892 1.765697 0.851042 12 1 0 -2.327836 2.264899 -0.247980 13 1 0 -3.947545 0.553004 -1.068205 14 1 0 0.867270 1.592698 1.533203 15 8 0 1.459314 1.186493 -0.554009 16 16 0 1.983961 -0.168570 -0.603788 17 8 0 3.254983 -0.651240 -0.167499 18 1 0 -0.066592 2.805189 0.564594 19 1 0 1.247182 -0.468825 1.789155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458260 1.461108 0.000000 4 C 2.848571 2.496924 1.459384 0.000000 5 C 2.429439 2.822778 2.503370 1.458711 0.000000 6 C 1.448001 2.437282 2.862139 2.457016 1.354173 7 H 4.052144 2.705878 2.149559 3.463967 4.644821 8 H 1.090162 2.136950 3.458445 3.937763 3.391928 9 H 2.134633 1.089255 2.183229 3.470638 3.911971 10 C 3.695571 2.459898 1.371847 2.471954 3.770187 11 C 4.214584 3.760835 2.462246 1.370537 2.456645 12 H 3.432846 3.913268 3.476074 2.182159 1.090639 13 H 2.180727 3.397262 3.948816 3.456650 2.138341 14 H 4.925666 4.220519 2.780410 2.171424 3.457355 15 O 4.783002 4.138597 2.972056 2.602978 3.613160 16 S 4.804306 3.879810 2.890020 3.232721 4.359582 17 O 6.000338 4.913312 3.925173 4.445004 5.693906 18 H 4.860717 4.631885 3.451690 2.152208 2.710279 19 H 4.604040 3.444245 2.163443 2.797104 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875241 0.000000 8 H 2.179469 4.770904 0.000000 9 H 3.437634 2.453184 2.491510 0.000000 10 C 4.228739 1.082592 4.592824 2.663942 0.000000 11 C 3.693349 3.962550 5.303402 4.633343 2.882351 12 H 2.135006 5.590377 4.304890 5.002398 4.641324 13 H 1.087670 5.935110 2.463467 4.306828 5.314678 14 H 4.615535 3.710819 6.008944 4.923549 2.681890 15 O 4.562704 3.730599 5.784864 4.784420 2.901117 16 S 5.013892 2.810948 5.699551 4.209088 2.349089 17 O 6.347414 3.058259 6.850326 5.010322 2.942404 18 H 4.052867 5.024597 5.923614 5.576218 3.949611 19 H 4.934657 1.792945 5.556093 3.700501 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083915 3.719297 5.570523 0.000000 15 O 2.077474 3.949572 5.468074 2.207255 0.000000 16 S 3.102526 4.963866 5.993256 2.985933 1.453935 17 O 4.146871 6.299064 7.357845 3.691723 2.598284 18 H 1.083782 2.462806 4.774952 1.811197 2.489947 19 H 2.706189 4.940032 6.016131 2.111805 2.876716 16 17 18 19 16 S 0.000000 17 O 1.427871 0.000000 18 H 3.796462 4.849301 0.000000 19 H 2.521740 2.809455 3.734263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113410 0.6908507 0.5919397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155797118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778181520E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-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=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 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 0.15607 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 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221140 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 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 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 4.543454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089158 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.852406 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638800 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852236 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 0.821418 Mulliken charges: 1 1 C -0.055103 2 C -0.259794 3 C 0.204509 4 C -0.142548 5 C -0.069779 6 C -0.221140 7 H 0.176692 8 H 0.141273 9 H 0.160586 10 C -0.543454 11 C -0.089158 12 H 0.143322 13 H 0.154486 14 H 0.147594 15 O -0.638800 16 S 1.198144 17 O -0.633177 18 H 0.147764 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099208 3 C 0.204509 4 C -0.142548 5 C 0.073543 6 C -0.066654 10 C -0.188180 11 C 0.206200 15 O -0.638800 16 S 1.198144 17 O -0.633177 APT charges: 1 1 C -0.055103 2 C -0.259794 3 C 0.204509 4 C -0.142548 5 C -0.069779 6 C -0.221140 7 H 0.176692 8 H 0.141273 9 H 0.160586 10 C -0.543454 11 C -0.089158 12 H 0.143322 13 H 0.154486 14 H 0.147594 15 O -0.638800 16 S 1.198144 17 O -0.633177 18 H 0.147764 19 H 0.178582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099208 3 C 0.204509 4 C -0.142548 5 C 0.073543 6 C -0.066654 10 C -0.188180 11 C 0.206200 15 O -0.638800 16 S 1.198144 17 O -0.633177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5583 Z= -0.3804 Tot= 2.9002 N-N= 3.373155797118D+02 E-N=-6.031479582717D+02 KE=-3.430471057510D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.262 -14.941 106.597 18.813 -1.835 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 -0.000001176 0.000000629 -0.000000687 2 6 0.000001933 0.000000261 0.000001301 3 6 -0.000004041 0.000001397 -0.000001923 4 6 -0.000003715 -0.000005375 -0.000001265 5 6 0.000001989 0.000000483 0.000001515 6 6 -0.000001151 -0.000001312 -0.000000528 7 1 0.000000362 0.000000069 -0.000000383 8 1 0.000000198 0.000000260 0.000000126 9 1 -0.000000009 0.000000062 -0.000000153 10 6 0.000004637 0.000001775 -0.000001194 11 6 0.000007428 0.000001845 -0.000005650 12 1 -0.000000043 0.000000190 -0.000000024 13 1 0.000000273 -0.000000066 0.000000068 14 1 -0.000000178 -0.000000216 0.000001290 15 8 -0.000004118 0.000007136 0.000003761 16 16 -0.000001366 -0.000007087 0.000002496 17 8 -0.000000537 -0.000000038 0.000000266 18 1 -0.000000570 0.000000040 0.000001132 19 1 0.000000084 -0.000000054 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002460 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 -2.765929 -1.139706 -0.433606 2 6 0 -1.614086 -1.555137 0.141589 3 6 0 -0.632014 -0.606622 0.667654 4 6 0 -0.934221 0.819734 0.535338 5 6 0 -2.180781 1.198900 -0.125800 6 6 0 -3.058473 0.273235 -0.575682 7 1 0 0.834486 -2.097610 1.157411 8 1 0 -3.505540 -1.848063 -0.807163 9 1 0 -1.384802 -2.614258 0.252785 10 6 0 0.573443 -1.047328 1.138128 11 6 0 -0.021038 1.772305 0.884816 12 1 0 -2.378077 2.266461 -0.230774 13 1 0 -3.995353 0.552773 -1.052449 14 1 0 0.820953 1.595859 1.544079 15 8 0 1.424186 1.184641 -0.548358 16 16 0 1.942530 -0.165590 -0.591624 17 8 0 3.208458 -0.652967 -0.150308 18 1 0 -0.134767 2.813566 0.607941 19 1 0 1.201671 -0.464723 1.803838 --------------------------------------------------------------------- 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 2.851914 2.501453 1.464011 0.000000 5 C 2.430272 2.824422 2.507621 1.461090 0.000000 6 C 1.449886 2.437965 2.864915 2.458754 1.352624 7 H 4.051161 2.705860 2.147912 3.467880 4.648166 8 H 1.090109 2.136243 3.460262 3.940956 3.391641 9 H 2.133765 1.089346 2.183897 3.474933 3.913705 10 C 3.691923 2.456877 1.367002 2.474333 3.772109 11 C 4.213368 3.763251 2.465715 1.365075 2.452474 12 H 3.434173 3.914964 3.480017 2.182812 1.090702 13 H 2.181498 3.396976 3.951582 3.458737 2.137482 14 H 4.925473 4.221986 2.780316 2.168079 3.457814 15 O 4.792997 4.148917 2.985845 2.620999 3.629676 16 S 4.810765 3.888182 2.899753 3.242931 4.368126 17 O 6.000873 4.914880 3.926886 4.449803 5.698589 18 H 4.861707 4.635885 3.456662 2.149364 2.707710 19 H 4.604738 3.446819 2.161817 2.796597 4.234634 6 7 8 9 10 6 C 0.000000 7 H 4.876438 0.000000 8 H 2.180220 4.770498 0.000000 9 H 3.438772 2.451634 2.491602 0.000000 10 C 4.227511 1.082408 4.589493 2.659667 0.000000 11 C 3.688668 3.972716 5.302038 4.636944 2.892733 12 H 2.134209 5.593991 4.304963 5.004183 4.643981 13 H 1.087746 5.935938 2.462538 4.306821 5.313459 14 H 4.614398 3.713678 6.008950 4.925229 2.685608 15 O 4.574455 3.745739 5.793658 4.792064 2.923984 16 S 5.020245 2.831887 5.706018 4.216650 2.375689 17 O 6.349269 3.071297 6.851094 5.010707 2.959542 18 H 4.049976 5.035972 5.924138 5.581218 3.960954 19 H 4.935132 1.794160 5.557769 3.703526 1.085020 11 12 13 14 15 11 C 0.000000 12 H 2.654121 0.000000 13 H 4.586440 2.495487 0.000000 14 H 1.083841 3.719355 5.570169 0.000000 15 O 2.118493 3.965904 5.479486 2.216141 0.000000 16 S 3.129044 4.971190 5.998905 2.986949 1.446954 17 O 4.169302 6.303881 7.359522 3.691659 2.592079 18 H 1.083428 2.456666 4.772023 1.809023 2.533921 19 H 2.709966 4.941013 6.016871 2.111497 2.881448 16 17 18 19 16 S 0.000000 17 O 1.426488 0.000000 18 H 3.824852 4.875341 0.000000 19 H 2.525191 2.807368 3.736765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973912 0.6881927 0.5905200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9623615800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.090157 0.002153 0.034680 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387136817284E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-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= 18 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 -0.000079058 0.000009581 -0.000124615 2 6 0.000057540 -0.000053489 -0.000014883 3 6 -0.000391538 0.000074080 0.000133973 4 6 -0.000488589 -0.000076979 0.000208327 5 6 -0.000123074 0.000082119 0.000061248 6 6 -0.000091327 -0.000131019 -0.000126156 7 1 -0.000087786 -0.000033339 0.000156256 8 1 0.000001788 -0.000001010 -0.000015506 9 1 -0.000000592 -0.000007206 -0.000016683 10 6 -0.000564312 -0.000325990 0.001381304 11 6 -0.000914630 0.000628136 0.001401973 12 1 -0.000022647 0.000002530 -0.000011787 13 1 0.000001490 -0.000012173 -0.000024814 14 1 -0.000164560 0.000089538 -0.000070931 15 8 0.001257034 0.000173565 -0.001504692 16 16 0.001738859 0.000012940 -0.001565970 17 8 0.000160038 -0.000419346 -0.000114776 18 1 -0.000207827 0.000050016 0.000267504 19 1 -0.000080809 -0.000061955 -0.000019773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738859 RMS 0.000527455 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 = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.071137696 at pt 20 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -2.765780 -1.140808 -0.434694 2 6 0 -1.614934 -1.555856 0.140521 3 6 0 -0.632796 -0.607423 0.670730 4 6 0 -0.936475 0.822312 0.538821 5 6 0 -2.183857 1.199180 -0.125872 6 6 0 -3.059099 0.273288 -0.576917 7 1 0 0.825311 -2.100365 1.173967 8 1 0 -3.505317 -1.848577 -0.809361 9 1 0 -1.384795 -2.614940 0.250979 10 6 0 0.563180 -1.050571 1.152918 11 6 0 -0.036268 1.777430 0.900056 12 1 0 -2.381292 2.266701 -0.231452 13 1 0 -3.995483 0.551309 -1.055696 14 1 0 0.819808 1.598953 1.539501 15 8 0 1.436088 1.183136 -0.560956 16 16 0 1.949363 -0.164022 -0.598218 17 8 0 3.209892 -0.656704 -0.151349 18 1 0 -0.157307 2.820846 0.635634 19 1 0 1.201330 -0.462297 1.803315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460911 1.464664 0.000000 4 C 2.854457 2.504921 1.467570 0.000000 5 C 2.430957 2.825750 2.510813 1.462809 0.000000 6 C 1.451183 2.438462 2.866918 2.460047 1.351579 7 H 4.050243 2.705420 2.146672 3.471216 4.650986 8 H 1.090058 2.135769 3.461576 3.943373 3.391495 9 H 2.133150 1.089414 2.184449 3.478296 3.915103 10 C 3.689258 2.454473 1.363540 2.476644 3.773976 11 C 4.212826 3.765617 2.469000 1.361291 2.449294 12 H 3.435150 3.916326 3.483068 2.183364 1.090747 13 H 2.181989 3.396777 3.953590 3.460268 2.136890 14 H 4.925463 4.223498 2.780813 2.165425 3.457643 15 O 4.803369 4.159673 3.000572 2.639841 3.646033 16 S 4.818031 3.897069 2.911078 3.254807 4.377777 17 O 6.001941 4.916565 3.929948 4.456027 5.704164 18 H 4.862555 4.639540 3.461265 2.147234 2.704921 19 H 4.605108 3.448492 2.160516 2.796314 4.235771 6 7 8 9 10 6 C 0.000000 7 H 4.877342 0.000000 8 H 2.180700 4.769835 0.000000 9 H 3.439558 2.449748 2.491635 0.000000 10 C 4.226799 1.082231 4.586940 2.656191 0.000000 11 C 3.685295 3.981789 5.301352 4.640338 2.901873 12 H 2.133651 5.597211 4.304988 5.005613 4.646578 13 H 1.087815 5.936567 2.461787 4.306764 5.312758 14 H 4.613300 3.717338 6.009104 4.927217 2.689848 15 O 4.586369 3.763560 5.802626 4.800208 2.947673 16 S 5.027562 2.855443 5.712779 4.224304 2.402904 17 O 6.351869 3.086558 6.851830 5.010759 2.976798 18 H 4.047311 5.047144 5.924584 5.585916 3.971719 19 H 4.935366 1.794641 5.558810 3.705626 1.084582 11 12 13 14 15 11 C 0.000000 12 H 2.649308 0.000000 13 H 4.582982 2.495508 0.000000 14 H 1.083334 3.718764 5.569528 0.000000 15 O 2.157678 3.981843 5.490531 2.228144 0.000000 16 S 3.155438 4.979709 6.005179 2.992293 1.442107 17 O 4.191421 6.309837 7.361696 3.695871 2.588275 18 H 1.083184 2.450515 4.768961 1.806863 2.579308 19 H 2.713651 4.941951 6.017325 2.112796 2.890041 16 17 18 19 16 S 0.000000 17 O 1.425258 0.000000 18 H 3.856149 4.904154 0.000000 19 H 2.532958 2.809417 3.740107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829356 0.6852912 0.5889665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5795456440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422837280786E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043227 -0.000073748 -0.000187491 2 6 -0.000022586 -0.000080261 -0.000084572 3 6 -0.000353805 0.000025840 0.000338167 4 6 -0.000534698 0.000120079 0.000422538 5 6 -0.000333072 0.000067067 0.000062734 6 6 -0.000119419 -0.000100126 -0.000188805 7 1 -0.000125293 -0.000038258 0.000224612 8 1 0.000004285 -0.000005115 -0.000028177 9 1 0.000000554 -0.000007782 -0.000022956 10 6 -0.001162690 -0.000416758 0.002059464 11 6 -0.001747807 0.000803196 0.002082381 12 1 -0.000038671 0.000001833 -0.000009256 13 1 0.000001082 -0.000018486 -0.000038983 14 1 -0.000130222 0.000087395 -0.000062627 15 8 0.002051972 -0.000006061 -0.002298852 16 16 0.002645521 0.000336741 -0.002444198 17 8 0.000258934 -0.000714877 -0.000191746 18 1 -0.000285226 0.000047640 0.000368954 19 1 -0.000065633 -0.000028318 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645521 RMS 0.000819504 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 = 0.000002066 at pt 14 Maximum DWI gradient std dev = 0.038958750 at pt 25 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53840 # 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 -2.765663 -1.141867 -0.435995 2 6 0 -1.615742 -1.556439 0.139548 3 6 0 -0.633986 -0.607947 0.673874 4 6 0 -0.939166 0.824637 0.542444 5 6 0 -2.187095 1.199374 -0.125645 6 6 0 -3.059841 0.273146 -0.578257 7 1 0 0.815443 -2.102822 1.191670 8 1 0 -3.504832 -1.849228 -0.812018 9 1 0 -1.384636 -2.615465 0.249113 10 6 0 0.553063 -1.053317 1.167786 11 6 0 -0.050984 1.782261 0.915061 12 1 0 -2.384810 2.266821 -0.231819 13 1 0 -3.995577 0.549773 -1.059246 14 1 0 0.817549 1.602452 1.536397 15 8 0 1.447767 1.182125 -0.573514 16 16 0 1.956512 -0.162527 -0.604999 17 8 0 3.211457 -0.660885 -0.152409 18 1 0 -0.180308 2.827737 0.663926 19 1 0 1.199948 -0.460028 1.804177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461895 1.465942 0.000000 4 C 2.856672 2.507909 1.470614 0.000000 5 C 2.431557 2.826885 2.513521 1.464274 0.000000 6 C 1.452254 2.438863 2.868611 2.461174 1.350718 7 H 4.049327 2.704838 2.145602 3.474214 4.653499 8 H 1.090011 2.135384 3.462717 3.945474 3.391388 9 H 2.132627 1.089472 2.184955 3.481206 3.916297 10 C 3.686990 2.452370 1.360657 2.478812 3.775718 11 C 4.212524 3.767865 2.472075 1.358217 2.446589 12 H 3.435970 3.917486 3.485678 2.183864 1.090782 13 H 2.182379 3.396595 3.955289 3.461591 2.136398 14 H 4.925549 4.225007 2.781504 2.163097 3.457275 15 O 4.813818 4.170525 3.015631 2.659061 3.662391 16 S 4.825620 3.906192 2.923114 3.267425 4.387942 17 O 6.003143 4.918242 3.933571 4.462877 5.710136 18 H 4.863296 4.642892 3.465523 2.145468 2.702256 19 H 4.605361 3.449814 2.159348 2.796095 4.236732 6 7 8 9 10 6 C 0.000000 7 H 4.878083 0.000000 8 H 2.181085 4.769051 0.000000 9 H 3.440193 2.447767 2.491656 0.000000 10 C 4.226256 1.082070 4.584714 2.653101 0.000000 11 C 3.682478 3.990122 5.300903 4.643502 2.910196 12 H 2.133172 5.600153 4.304990 5.006831 4.649011 13 H 1.087876 5.937070 2.461130 4.306686 5.312221 14 H 4.612263 3.721276 6.009337 4.929254 2.694241 15 O 4.598347 3.782404 5.811559 4.808421 2.971502 16 S 5.035308 2.880070 5.719624 4.231983 2.430215 17 O 6.354757 3.102678 6.852429 5.010556 2.993990 18 H 4.044832 5.057712 5.924937 5.590253 3.981744 19 H 4.935519 1.794932 5.559615 3.707319 1.084180 11 12 13 14 15 11 C 0.000000 12 H 2.645161 0.000000 13 H 4.580036 2.495487 0.000000 14 H 1.082931 3.717941 5.568813 0.000000 15 O 2.195967 3.997745 5.501436 2.241779 0.000000 16 S 3.181638 4.988795 6.011745 2.999661 1.438020 17 O 4.213309 6.316326 7.364061 3.702102 2.585463 18 H 1.082966 2.444753 4.765997 1.805062 2.624866 19 H 2.717208 4.942821 6.017672 2.114653 2.900258 16 17 18 19 16 S 0.000000 17 O 1.424109 0.000000 18 H 3.888168 4.933656 0.000000 19 H 2.542642 2.813315 3.743619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685124 0.6822900 0.5873678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1895797437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470505954007E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000030816 -0.000112590 -0.000254311 2 6 -0.000058688 -0.000075274 -0.000106624 3 6 -0.000396991 0.000034151 0.000456399 4 6 -0.000627570 0.000191408 0.000556314 5 6 -0.000471678 0.000048037 0.000109764 6 6 -0.000154267 -0.000113694 -0.000238851 7 1 -0.000152029 -0.000034711 0.000272780 8 1 0.000009126 -0.000008894 -0.000040679 9 1 0.000003054 -0.000006190 -0.000027131 10 6 -0.001455756 -0.000391142 0.002442575 11 6 -0.002115899 0.000856515 0.002420121 12 1 -0.000051396 0.000000177 -0.000003826 13 1 0.000001313 -0.000022825 -0.000050537 14 1 -0.000128746 0.000088774 -0.000041883 15 8 0.002433010 0.000010722 -0.002717408 16 16 0.003259210 0.000467155 -0.002989606 17 8 0.000339691 -0.000963554 -0.000237169 18 1 -0.000329317 0.000044329 0.000427439 19 1 -0.000072249 -0.000012394 0.000022635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259210 RMS 0.000986374 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021750762 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80763 # 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 -2.765554 -1.142907 -0.437568 2 6 0 -1.616521 -1.556877 0.138677 3 6 0 -0.635610 -0.608184 0.677148 4 6 0 -0.942341 0.826739 0.546249 5 6 0 -2.190584 1.199467 -0.125062 6 6 0 -3.060729 0.272801 -0.579716 7 1 0 0.805063 -2.104776 1.210403 8 1 0 -3.504014 -1.850050 -0.815256 9 1 0 -1.384308 -2.615815 0.247217 10 6 0 0.543087 -1.055419 1.182717 11 6 0 -0.065155 1.786707 0.929778 12 1 0 -2.388766 2.266808 -0.231713 13 1 0 -3.995665 0.548136 -1.063118 14 1 0 0.814163 1.606108 1.534883 15 8 0 1.459244 1.181593 -0.585984 16 16 0 1.964013 -0.161069 -0.611975 17 8 0 3.213142 -0.665606 -0.153517 18 1 0 -0.203325 2.834075 0.692398 19 1 0 1.197500 -0.457652 1.806412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462759 1.467023 0.000000 4 C 2.858584 2.510430 1.473168 0.000000 5 C 2.432070 2.827815 2.515768 1.465501 0.000000 6 C 1.453122 2.439169 2.870025 2.462155 1.350026 7 H 4.048494 2.704230 2.144688 3.476824 4.655684 8 H 1.089965 2.135080 3.463704 3.947285 3.391315 9 H 2.132189 1.089520 2.185400 3.483667 3.917276 10 C 3.685117 2.450589 1.358288 2.480748 3.777268 11 C 4.212413 3.769898 2.474822 1.355761 2.444378 12 H 3.436641 3.918433 3.487860 2.184300 1.090810 13 H 2.182684 3.396427 3.956712 3.462725 2.136001 14 H 4.925649 4.226357 2.782200 2.161046 3.456773 15 O 4.824339 4.181469 3.031042 2.678709 3.678860 16 S 4.833553 3.915608 2.935948 3.280875 4.398729 17 O 6.004440 4.919897 3.937790 4.470437 5.716604 18 H 4.863971 4.645878 3.469329 2.144038 2.699885 19 H 4.605520 3.450848 2.158284 2.795818 4.237423 6 7 8 9 10 6 C 0.000000 7 H 4.878703 0.000000 8 H 2.181394 4.768262 0.000000 9 H 3.440684 2.445861 2.491665 0.000000 10 C 4.225852 1.081919 4.582833 2.650443 0.000000 11 C 3.680209 3.997458 5.300650 4.646316 2.917467 12 H 2.132768 5.602766 4.304976 5.007826 4.651190 13 H 1.087931 5.937494 2.460580 4.306594 5.311820 14 H 4.611293 3.725055 6.009562 4.931125 2.698375 15 O 4.610433 3.801998 5.820426 4.816671 2.995308 16 S 5.043542 2.905551 5.726544 4.239723 2.457602 17 O 6.357964 3.119348 6.852809 5.010035 3.011090 18 H 4.042666 5.067290 5.925250 5.594122 3.990702 19 H 4.935553 1.795063 5.560229 3.708705 1.083779 11 12 13 14 15 11 C 0.000000 12 H 2.641728 0.000000 13 H 4.577619 2.495434 0.000000 14 H 1.082575 3.717007 5.568066 0.000000 15 O 2.233268 4.013774 5.512255 2.257082 0.000000 16 S 3.207546 4.998587 6.018660 3.008998 1.434646 17 O 4.234926 6.323491 7.366644 3.710321 2.583667 18 H 1.082783 2.439657 4.763317 1.803598 2.670036 19 H 2.720282 4.943475 6.017872 2.116550 2.911905 16 17 18 19 16 S 0.000000 17 O 1.423048 0.000000 18 H 3.920412 4.963425 0.000000 19 H 2.554231 2.819109 3.746840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541991 0.6791816 0.5857229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7939451330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524100717968E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-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 -0.000016687 -0.000134874 -0.000314046 2 6 -0.000077902 -0.000057255 -0.000108044 3 6 -0.000441969 0.000057147 0.000535388 4 6 -0.000703699 0.000221168 0.000642505 5 6 -0.000571299 0.000025217 0.000166760 6 6 -0.000182583 -0.000132406 -0.000271324 7 1 -0.000165612 -0.000025738 0.000297732 8 1 0.000014968 -0.000012140 -0.000051913 9 1 0.000005836 -0.000003603 -0.000028512 10 6 -0.001585195 -0.000300512 0.002594589 11 6 -0.002242617 0.000824195 0.002522074 12 1 -0.000061522 -0.000001777 0.000004183 13 1 0.000001265 -0.000025644 -0.000057851 14 1 -0.000127665 0.000085470 -0.000015203 15 8 0.002579351 0.000055305 -0.002874743 16 16 0.003612223 0.000539611 -0.003265917 17 8 0.000383892 -0.001149351 -0.000266752 18 1 -0.000341402 0.000033697 0.000445271 19 1 -0.000079383 0.000001492 0.000045803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612223 RMS 0.001062983 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015064459 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765410 -1.143947 -0.439432 2 6 0 -1.617278 -1.557180 0.137909 3 6 0 -0.637641 -0.608156 0.680606 4 6 0 -0.945989 0.828668 0.550263 5 6 0 -2.194360 1.199465 -0.124121 6 6 0 -3.061757 0.272273 -0.581284 7 1 0 0.794385 -2.106140 1.229836 8 1 0 -3.502820 -1.851044 -0.819125 9 1 0 -1.383814 -2.615997 0.245339 10 6 0 0.533245 -1.056848 1.197624 11 6 0 -0.078842 1.790754 0.944183 12 1 0 -2.393220 2.266673 -0.231051 13 1 0 -3.995776 0.546382 -1.067256 14 1 0 0.809768 1.609761 1.534874 15 8 0 1.470583 1.181432 -0.598337 16 16 0 1.971843 -0.159612 -0.619109 17 8 0 3.214902 -0.670858 -0.154688 18 1 0 -0.225976 2.839760 0.720555 19 1 0 1.194121 -0.455019 1.809818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463525 1.467942 0.000000 4 C 2.860244 2.512555 1.475307 0.000000 5 C 2.432509 2.828564 2.517629 1.466531 0.000000 6 C 1.453831 2.439396 2.871212 2.463016 1.349467 7 H 4.047766 2.703661 2.143900 3.479054 4.657555 8 H 1.089920 2.134839 3.464565 3.948855 3.391269 9 H 2.131818 1.089560 2.185785 3.485740 3.918066 10 C 3.683567 2.449097 1.356321 2.482414 3.778596 11 C 4.212423 3.771673 2.477196 1.353782 2.442603 12 H 3.437191 3.919192 3.489673 2.184671 1.090831 13 H 2.182929 3.396269 3.957910 3.463705 2.135678 14 H 4.925717 4.227478 2.782791 2.159224 3.456210 15 O 4.834902 4.192486 3.046791 2.698805 3.695539 16 S 4.841773 3.925310 2.949552 3.295128 4.410141 17 O 6.005749 4.921498 3.942554 4.478677 5.723561 18 H 4.864588 4.648470 3.472635 2.142874 2.697884 19 H 4.605609 3.451667 2.157296 2.795425 4.237834 6 7 8 9 10 6 C 0.000000 7 H 4.879225 0.000000 8 H 2.181646 4.767524 0.000000 9 H 3.441061 2.444124 2.491670 0.000000 10 C 4.225531 1.081778 4.581249 2.648190 0.000000 11 C 3.678398 4.003736 5.300525 4.648741 2.923649 12 H 2.132425 5.605043 4.304955 5.008624 4.653075 13 H 1.087978 5.937857 2.460127 4.306494 5.311503 14 H 4.610390 3.728432 6.009733 4.932721 2.702038 15 O 4.622658 3.821988 5.829185 4.824919 3.018937 16 S 5.052235 2.931548 5.733487 4.247532 2.484978 17 O 6.361441 3.136214 6.852889 5.009169 3.028039 18 H 4.040845 5.075670 5.925534 5.597473 3.998446 19 H 4.935465 1.795096 5.560708 3.709875 1.083392 11 12 13 14 15 11 C 0.000000 12 H 2.638943 0.000000 13 H 4.575666 2.495361 0.000000 14 H 1.082266 3.716067 5.567324 0.000000 15 O 2.269661 4.030090 5.523066 2.273924 0.000000 16 S 3.233128 5.009114 6.025922 3.020056 1.431814 17 O 4.256266 6.331347 7.369418 3.720284 2.582722 18 H 1.082623 2.435350 4.761012 1.802436 2.714377 19 H 2.722729 4.943861 6.017922 2.118168 2.924657 16 17 18 19 16 S 0.000000 17 O 1.422060 0.000000 18 H 3.952384 4.993009 0.000000 19 H 2.567450 2.826558 3.749498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400794 0.6759796 0.5840396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3956384223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579648906421E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000789 -0.000146762 -0.000365274 2 6 -0.000086054 -0.000035637 -0.000097046 3 6 -0.000483351 0.000084754 0.000587897 4 6 -0.000762749 0.000226649 0.000694556 5 6 -0.000641478 0.000003884 0.000223346 6 6 -0.000203814 -0.000150672 -0.000289050 7 1 -0.000168412 -0.000014239 0.000304117 8 1 0.000021167 -0.000014657 -0.000061641 9 1 0.000008406 -0.000000854 -0.000027806 10 6 -0.001606287 -0.000182859 0.002592791 11 6 -0.002223078 0.000747721 0.002478221 12 1 -0.000069618 -0.000003601 0.000013335 13 1 0.000000841 -0.000027441 -0.000061490 14 1 -0.000126710 0.000078792 0.000011143 15 8 0.002585991 0.000102840 -0.002864148 16 16 0.003773877 0.000574422 -0.003351439 17 8 0.000397651 -0.001277788 -0.000286317 18 1 -0.000331768 0.000022009 0.000434346 19 1 -0.000085402 0.000013440 0.000064460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773877 RMS 0.001080210 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011749089 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34612 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765193 -1.145003 -0.441605 2 6 0 -1.618015 -1.557362 0.137249 3 6 0 -0.640068 -0.607885 0.684293 4 6 0 -0.950107 0.830463 0.554512 5 6 0 -2.198456 1.199378 -0.122821 6 6 0 -3.062923 0.271576 -0.582949 7 1 0 0.783615 -2.106849 1.249648 8 1 0 -3.501207 -1.852207 -0.823676 9 1 0 -1.383160 -2.616023 0.243521 10 6 0 0.523538 -1.057596 1.212432 11 6 0 -0.092097 1.794411 0.958253 12 1 0 -2.398229 2.266429 -0.229765 13 1 0 -3.995937 0.544496 -1.071605 14 1 0 0.804455 1.613294 1.536281 15 8 0 1.481851 1.181568 -0.610546 16 16 0 1.979975 -0.158138 -0.626367 17 8 0 3.216699 -0.676629 -0.155938 18 1 0 -0.247962 2.844767 0.747982 19 1 0 1.189922 -0.452018 1.814223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464204 1.468722 0.000000 4 C 2.861687 2.514342 1.477096 0.000000 5 C 2.432887 2.829163 2.519168 1.467397 0.000000 6 C 1.454413 2.439561 2.872209 2.463770 1.349014 7 H 4.047162 2.703182 2.143220 3.480921 4.659137 8 H 1.089877 2.134648 3.465317 3.950219 3.391243 9 H 2.131505 1.089594 2.186112 3.487480 3.918699 10 C 3.682286 2.447863 1.354677 2.483798 3.779694 11 C 4.212506 3.773176 2.479184 1.352177 2.441216 12 H 3.437646 3.919797 3.491177 2.184982 1.090845 13 H 2.183126 3.396122 3.958917 3.464551 2.135416 14 H 4.925711 4.228323 2.783194 2.157588 3.455636 15 O 4.845499 4.203583 3.062889 2.719385 3.712527 16 S 4.850223 3.935286 2.963904 3.310165 4.422182 17 O 6.006997 4.923018 3.947830 4.487576 5.731003 18 H 4.865165 4.650675 3.475429 2.141929 2.696299 19 H 4.605640 3.452324 2.156362 2.794880 4.237966 6 7 8 9 10 6 C 0.000000 7 H 4.879669 0.000000 8 H 2.181856 4.766887 0.000000 9 H 3.441349 2.442634 2.491675 0.000000 10 C 4.225256 1.081646 4.579925 2.646315 0.000000 11 C 3.676974 4.008942 5.300483 4.650765 2.928746 12 H 2.132135 5.606992 4.304934 5.009262 4.654653 13 H 1.088019 5.938179 2.459759 4.306396 5.311231 14 H 4.609551 3.731228 6.009811 4.933965 2.705078 15 O 4.635064 3.842075 5.837815 4.833158 3.042280 16 S 5.061360 2.957733 5.740397 4.255418 2.512253 17 O 6.365146 3.152951 6.852599 5.007945 3.044780 18 H 4.039393 5.082748 5.925814 5.600302 4.004917 19 H 4.935252 1.795076 5.561090 3.710899 1.083026 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.574121 2.495280 0.000000 14 H 1.082001 3.715197 5.566612 0.000000 15 O 2.305216 4.046843 5.533950 2.292187 0.000000 16 S 3.258367 5.020407 6.033528 3.032634 1.429402 17 O 4.277334 6.339910 7.372361 3.731792 2.582491 18 H 1.082477 2.431894 4.759145 1.801534 2.757550 19 H 2.724463 4.943952 6.017822 2.119281 2.938253 16 17 18 19 16 S 0.000000 17 O 1.421134 0.000000 18 H 3.983714 5.022069 0.000000 19 H 2.582059 2.835456 3.751423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262062 0.6726959 0.5823219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9967199587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634632937368E-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 0.000021469 -0.000152360 -0.000406733 2 6 -0.000087688 -0.000015490 -0.000079415 3 6 -0.000516604 0.000110332 0.000622024 4 6 -0.000803964 0.000220068 0.000722284 5 6 -0.000689260 -0.000013980 0.000273435 6 6 -0.000217871 -0.000165221 -0.000294696 7 1 -0.000163067 -0.000002401 0.000296503 8 1 0.000027269 -0.000016363 -0.000069674 9 1 0.000010520 0.000001626 -0.000025668 10 6 -0.001559590 -0.000062552 0.002491816 11 6 -0.002122061 0.000654201 0.002347772 12 1 -0.000075959 -0.000005147 0.000022500 13 1 0.000000106 -0.000028506 -0.000062192 14 1 -0.000124485 0.000070068 0.000034154 15 8 0.002514888 0.000141952 -0.002749539 16 16 0.003795987 0.000583724 -0.003306078 17 8 0.000388373 -0.001355693 -0.000299005 18 1 -0.000308931 0.000012132 0.000404784 19 1 -0.000089132 0.000023611 0.000077729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795987 RMS 0.001059435 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= -0.0000082693 Current lowest Hessian eigenvalue = 0.0000446050 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009887579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61538 # 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 -2.764869 -1.146086 -0.444101 2 6 0 -1.618736 -1.557440 0.136706 3 6 0 -0.642878 -0.607391 0.688246 4 6 0 -0.954691 0.832159 0.559014 5 6 0 -2.202898 1.199217 -0.121162 6 6 0 -3.064222 0.270722 -0.584697 7 1 0 0.772937 -2.106877 1.269530 8 1 0 -3.499138 -1.853533 -0.828949 9 1 0 -1.382355 -2.615908 0.241803 10 6 0 0.513979 -1.057674 1.227063 11 6 0 -0.104969 1.797709 0.971961 12 1 0 -2.403839 2.266087 -0.227808 13 1 0 -3.996172 0.542463 -1.076113 14 1 0 0.798314 1.616641 1.538996 15 8 0 1.493118 1.181945 -0.622583 16 16 0 1.988381 -0.156642 -0.633718 17 8 0 3.218500 -0.682897 -0.157278 18 1 0 -0.269082 2.849125 0.774340 19 1 0 1.185008 -0.448590 1.819469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464802 1.469384 0.000000 4 C 2.862942 2.515847 1.478592 0.000000 5 C 2.433217 2.829647 2.520443 1.468125 0.000000 6 C 1.454896 2.439678 2.873042 2.464428 1.348646 7 H 4.046693 2.702826 2.142634 3.482451 4.660459 8 H 1.089835 2.134495 3.465973 3.951404 3.391237 9 H 2.131241 1.089621 2.186384 3.488938 3.919211 10 C 3.681230 2.446859 1.353292 2.484905 3.780567 11 C 4.212627 3.774410 2.480796 1.350866 2.440167 12 H 3.438030 3.920283 3.492422 2.185238 1.090854 13 H 2.183287 3.395987 3.959761 3.465281 2.135203 14 H 4.925607 4.228870 2.783366 2.156109 3.455089 15 O 4.856134 4.214782 3.079363 2.740491 3.729913 16 S 4.858841 3.945514 2.978974 3.325960 4.434849 17 O 6.008121 4.924440 3.953588 4.497110 5.738921 18 H 4.865723 4.652522 3.477734 2.141162 2.695137 19 H 4.605625 3.452857 2.155470 2.794169 4.237832 6 7 8 9 10 6 C 0.000000 7 H 4.880054 0.000000 8 H 2.182034 4.766384 0.000000 9 H 3.441571 2.441437 2.491685 0.000000 10 C 4.225001 1.081522 4.578830 2.644790 0.000000 11 C 3.675874 4.013111 5.300493 4.652404 2.932813 12 H 2.131891 5.608631 4.304919 5.009774 4.655932 13 H 1.088055 5.938472 2.459458 4.306304 5.310982 14 H 4.608769 3.733342 6.009772 4.934825 2.707417 15 O 4.647699 3.862008 5.846309 4.841404 3.065256 16 S 5.070882 2.983802 5.747209 4.263377 2.539335 17 O 6.369041 3.169271 6.851875 5.006362 3.061256 18 H 4.038311 5.088514 5.926111 5.602638 4.010140 19 H 4.934914 1.795036 5.561403 3.711826 1.082686 11 12 13 14 15 11 C 0.000000 12 H 2.635076 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.081774 3.714453 5.565946 0.000000 15 O 2.340004 4.064171 5.544991 2.311739 0.000000 16 S 3.283262 5.032492 6.041468 3.046552 1.427314 17 O 4.298144 6.349188 7.375450 3.744666 2.582846 18 H 1.082340 2.429284 4.757738 1.800847 2.799327 19 H 2.725467 4.943747 6.017575 2.119758 2.952490 16 17 18 19 16 S 0.000000 17 O 1.420258 0.000000 18 H 4.014150 5.050378 0.000000 19 H 2.597839 2.845614 3.752545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126116 0.6693425 0.5805720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5986323686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687526490145E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043746 -0.000153917 -0.000437700 2 6 -0.000085608 0.000001147 -0.000058912 3 6 -0.000540050 0.000131016 0.000641724 4 6 -0.000828304 0.000207951 0.000732158 5 6 -0.000719219 -0.000028045 0.000314387 6 6 -0.000225395 -0.000175155 -0.000290946 7 1 -0.000152229 0.000008251 0.000279254 8 1 0.000032928 -0.000017262 -0.000075849 9 1 0.000012100 0.000003670 -0.000022669 10 6 -0.001472392 0.000045834 0.002331310 11 6 -0.001980271 0.000560839 0.002170384 12 1 -0.000080684 -0.000006430 0.000030878 13 1 -0.000000785 -0.000029014 -0.000060743 14 1 -0.000120786 0.000060770 0.000052401 15 8 0.002404497 0.000170866 -0.002574801 16 16 0.003719007 0.000573226 -0.003175505 17 8 0.000363519 -0.001390934 -0.000306386 18 1 -0.000279666 0.000005346 0.000365029 19 1 -0.000090408 0.000031841 0.000085985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719007 RMS 0.001015351 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008545542 at pt 71 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 = 1.88463 # 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 -2.764412 -1.147202 -0.446922 2 6 0 -1.619442 -1.557431 0.136285 3 6 0 -0.646060 -0.606694 0.692487 4 6 0 -0.959733 0.833784 0.563779 5 6 0 -2.207702 1.198989 -0.119147 6 6 0 -3.065649 0.269722 -0.586512 7 1 0 0.762508 -2.106228 1.289203 8 1 0 -3.496586 -1.855014 -0.834965 9 1 0 -1.381408 -2.615667 0.240214 10 6 0 0.504586 -1.057118 1.241447 11 6 0 -0.117510 1.800698 0.985280 12 1 0 -2.410085 2.265654 -0.225152 13 1 0 -3.996498 0.540273 -1.080733 14 1 0 0.791428 1.619782 1.542887 15 8 0 1.504452 1.182528 -0.634420 16 16 0 1.997023 -0.155129 -0.641132 17 8 0 3.220279 -0.689633 -0.158716 18 1 0 -0.289234 2.852905 0.799392 19 1 0 1.179477 -0.444716 1.825418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465323 1.469944 0.000000 4 C 2.864034 2.517117 1.479843 0.000000 5 C 2.433511 2.830044 2.521501 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464998 1.348348 7 H 4.046360 2.702607 2.142133 3.483680 4.661551 8 H 1.089795 2.134374 3.466542 3.952435 3.391247 9 H 2.131021 1.089645 2.186609 3.490160 3.919631 10 C 3.680360 2.446056 1.352118 2.485754 3.781235 11 C 4.212768 3.775397 2.482062 1.349788 2.439409 12 H 3.438359 3.920681 3.493456 2.185449 1.090858 13 H 2.183420 3.395864 3.960465 3.465907 2.135029 14 H 4.925398 4.229127 2.783298 2.154765 3.454592 15 O 4.866827 4.226119 3.096240 2.762158 3.747782 16 S 4.867566 3.955964 2.994719 3.342480 4.448126 17 O 6.009073 4.925749 3.959798 4.507250 5.747298 18 H 4.866277 4.654055 3.479594 2.140544 2.694377 19 H 4.605570 3.453296 2.154612 2.793298 4.237461 6 7 8 9 10 6 C 0.000000 7 H 4.880392 0.000000 8 H 2.182186 4.766034 0.000000 9 H 3.441746 2.440549 2.491703 0.000000 10 C 4.224750 1.081405 4.577936 2.643579 0.000000 11 C 3.675043 4.016326 5.300536 4.653692 2.935939 12 H 2.131688 5.609989 4.304912 5.010194 4.656934 13 H 1.088087 5.938746 2.459210 4.306223 5.310737 14 H 4.608042 3.734749 6.009614 4.935302 2.709048 15 O 4.660615 3.881588 5.854679 4.849687 3.087819 16 S 5.080761 3.009487 5.753862 4.271395 2.566137 17 O 6.373088 3.184941 6.850672 5.004425 3.077416 18 H 4.037579 5.093042 5.926443 5.604534 4.014205 19 H 4.934462 1.794997 5.561667 3.712685 1.082375 11 12 13 14 15 11 C 0.000000 12 H 2.633863 0.000000 13 H 4.572049 2.495129 0.000000 14 H 1.081585 3.713867 5.565336 0.000000 15 O 2.374094 4.082189 5.556271 2.332437 0.000000 16 S 3.307828 5.045378 6.049722 3.061651 1.425482 17 O 4.318716 6.359178 7.378663 3.758745 2.583668 18 H 1.082212 2.427460 4.756778 1.800336 2.839593 19 H 2.725783 4.943268 6.017195 2.119566 2.967210 16 17 18 19 16 S 0.000000 17 O 1.419427 0.000000 18 H 4.043557 5.077817 0.000000 19 H 2.614596 2.856859 3.752885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993121 0.6659316 0.5787909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2023362400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737475237202E-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 0.000065652 -0.000152666 -0.000457740 2 6 -0.000081488 0.000013956 -0.000038235 3 6 -0.000553114 0.000146084 0.000648876 4 6 -0.000837374 0.000193801 0.000728495 5 6 -0.000734669 -0.000038833 0.000345436 6 6 -0.000227397 -0.000180667 -0.000280261 7 1 -0.000138235 0.000016872 0.000256183 8 1 0.000037885 -0.000017428 -0.000080038 9 1 0.000013171 0.000005258 -0.000019281 10 6 -0.001363320 0.000134894 0.002139607 11 6 -0.001823236 0.000477442 0.001972610 12 1 -0.000083896 -0.000007532 0.000037979 13 1 -0.000001691 -0.000029078 -0.000057858 14 1 -0.000115869 0.000052105 0.000065468 15 8 0.002278201 0.000190888 -0.002369785 16 16 0.003574367 0.000546867 -0.002993690 17 8 0.000329340 -0.001391573 -0.000309301 18 1 -0.000248798 0.000001649 0.000321477 19 1 -0.000089529 0.000037963 0.000090060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574367 RMS 0.000958022 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007518767 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15389 # 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 -2.763804 -1.148356 -0.450060 2 6 0 -1.620133 -1.557347 0.135990 3 6 0 -0.649591 -0.605813 0.697021 4 6 0 -0.965217 0.835360 0.568810 5 6 0 -2.212876 1.198701 -0.116782 6 6 0 -3.067196 0.268583 -0.588379 7 1 0 0.752449 -2.104937 1.308430 8 1 0 -3.493541 -1.856638 -0.841712 9 1 0 -1.380328 -2.615315 0.238779 10 6 0 0.495376 -1.055979 1.255520 11 6 0 -0.129772 1.803440 0.998190 12 1 0 -2.416985 2.265135 -0.221793 13 1 0 -3.996927 0.537918 -1.085424 14 1 0 0.783882 1.622747 1.547801 15 8 0 1.515924 1.183292 -0.646029 16 16 0 2.005864 -0.153612 -0.648581 17 8 0 3.222012 -0.696798 -0.160255 18 1 0 -0.308413 2.856204 0.822992 19 1 0 1.173421 -0.440415 1.831946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470416 0.000000 4 C 2.864985 2.518193 1.480891 0.000000 5 C 2.433777 2.830378 2.522381 1.469253 0.000000 6 C 1.455642 2.439820 2.874306 2.465489 1.348104 7 H 4.046155 2.702520 2.141707 3.484646 4.662446 8 H 1.089757 2.134276 3.467032 3.953334 3.391272 9 H 2.130839 1.089664 2.186792 3.491188 3.919984 10 C 3.679646 2.445423 1.351118 2.486376 3.781722 11 C 4.212915 3.776169 2.483025 1.348894 2.438892 12 H 3.438649 3.921014 3.494316 2.185621 1.090857 13 H 2.183529 3.395753 3.961046 3.466443 2.134886 14 H 4.925093 4.229125 2.783011 2.153544 3.454158 15 O 4.877608 4.237631 3.113541 2.784413 3.766204 16 S 4.876337 3.966595 3.011074 3.359676 4.461987 17 O 6.009816 4.926934 3.966423 4.517957 5.756111 18 H 4.866837 4.655321 3.481067 2.140049 2.693969 19 H 4.605483 3.453657 2.153784 2.792290 4.236891 6 7 8 9 10 6 C 0.000000 7 H 4.880693 0.000000 8 H 2.182318 4.765836 0.000000 9 H 3.441886 2.439955 2.491730 0.000000 10 C 4.224493 1.081295 4.577215 2.642642 0.000000 11 C 3.674431 4.018703 5.300599 4.654674 2.938248 12 H 2.131520 5.611098 4.304914 5.010546 4.657692 13 H 1.088115 5.939006 2.459002 4.306156 5.310491 14 H 4.607366 3.735494 6.009346 4.935435 2.710025 15 O 4.673864 3.900674 5.862952 4.858043 3.109943 16 S 5.090953 3.034569 5.760299 4.279450 2.592574 17 O 6.377256 3.199786 6.848961 5.002147 3.093215 18 H 4.037156 5.096469 5.926817 5.606052 4.017254 19 H 4.933911 1.794971 5.561894 3.713490 1.082095 11 12 13 14 15 11 C 0.000000 12 H 2.633034 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.081428 3.713446 5.564788 0.000000 15 O 2.407562 4.100992 5.567863 2.354124 0.000000 16 S 3.332093 5.059059 6.058262 3.077789 1.423854 17 O 4.339083 6.369861 7.381974 3.773888 2.584851 18 H 1.082090 2.426318 4.756221 1.799964 2.878343 19 H 2.725499 4.942556 6.016700 2.118754 2.982297 16 17 18 19 16 S 0.000000 17 O 1.418637 0.000000 18 H 4.071903 5.104361 0.000000 19 H 2.632153 2.869028 3.752534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863138 0.6624755 0.5769787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8084378254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784072819567E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085395 -0.000149384 -0.000466903 2 6 -0.000076164 0.000023448 -0.000019345 3 6 -0.000555916 0.000155915 0.000644538 4 6 -0.000833126 0.000179484 0.000714260 5 6 -0.000738233 -0.000047114 0.000366762 6 6 -0.000225101 -0.000182375 -0.000264679 7 1 -0.000122942 0.000023180 0.000230361 8 1 0.000041941 -0.000016980 -0.000082158 9 1 0.000013817 0.000006443 -0.000015876 10 6 -0.001245132 0.000202294 0.001936528 11 6 -0.001666515 0.000408399 0.001772044 12 1 -0.000085708 -0.000008540 0.000043555 13 1 -0.000002513 -0.000028788 -0.000054102 14 1 -0.000110171 0.000044802 0.000073665 15 8 0.002149549 0.000203983 -0.002154507 16 16 0.003386516 0.000508285 -0.002785273 17 8 0.000290584 -0.001365427 -0.000308322 18 1 -0.000219386 0.000000385 0.000278529 19 1 -0.000086898 0.000041992 0.000090923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386516 RMS 0.000894304 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006715127 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42315 # 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 -2.763036 -1.149549 -0.453491 2 6 0 -1.620805 -1.557198 0.135819 3 6 0 -0.653440 -0.604764 0.701831 4 6 0 -0.971117 0.836905 0.574095 5 6 0 -2.218418 1.198356 -0.114079 6 6 0 -3.068858 0.267315 -0.590278 7 1 0 0.742845 -2.103060 1.327022 8 1 0 -3.490010 -1.858393 -0.849146 9 1 0 -1.379124 -2.614862 0.237508 10 6 0 0.486369 -1.054320 1.269229 11 6 0 -0.141812 1.806004 1.010679 12 1 0 -2.424541 2.264529 -0.217746 13 1 0 -3.997465 0.535397 -1.090151 14 1 0 0.775751 1.625597 1.553578 15 8 0 1.527600 1.184223 -0.657386 16 16 0 2.014860 -0.152109 -0.656040 17 8 0 3.223682 -0.704350 -0.161896 18 1 0 -0.326685 2.859129 0.845090 19 1 0 1.166929 -0.435732 1.838947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865817 2.519109 1.481771 0.000000 5 C 2.434022 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439862 2.874771 2.465910 1.347906 7 H 4.046062 2.702549 2.141347 3.485392 4.663174 8 H 1.089721 2.134198 3.467455 3.954120 3.391310 9 H 2.130689 1.089680 2.186940 3.492057 3.920288 10 C 3.679058 2.444931 1.350261 2.486807 3.782057 11 C 4.213063 3.776762 2.483738 1.348149 2.438567 12 H 3.438907 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466901 2.134769 14 H 4.924711 4.228913 2.782548 2.152434 3.453789 15 O 4.888519 4.249354 3.131274 2.807269 3.785238 16 S 4.885100 3.977358 3.027959 3.377490 4.476395 17 O 6.010326 4.927985 3.973414 4.529182 5.765329 18 H 4.867403 4.656367 3.482219 2.139654 2.693849 19 H 4.605370 3.453953 2.152986 2.791181 4.236168 6 7 8 9 10 6 C 0.000000 7 H 4.880963 0.000000 8 H 2.182433 4.765777 0.000000 9 H 3.442002 2.439618 2.491767 0.000000 10 C 4.224230 1.081192 4.576640 2.641932 0.000000 11 C 3.673993 4.020382 5.300677 4.655405 2.939883 12 H 2.131382 5.611995 4.304925 5.010850 4.658245 13 H 1.088141 5.939252 2.458826 4.306103 5.310239 14 H 4.606742 3.735679 6.008992 4.935284 2.710452 15 O 4.687499 3.919176 5.871174 4.866511 3.131626 16 S 5.101414 3.058883 5.766479 4.287506 2.618574 17 O 6.381512 3.213692 6.846735 4.999540 3.108614 18 H 4.036990 5.098968 5.927231 5.607260 4.019456 19 H 4.933285 1.794964 5.562093 3.714243 1.081846 11 12 13 14 15 11 C 0.000000 12 H 2.632513 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081299 3.713179 5.564299 0.000000 15 O 2.440489 4.120651 5.579838 2.376646 0.000000 16 S 3.356098 5.073512 6.067056 3.094841 1.422395 17 O 4.359284 6.381206 7.385363 3.789970 2.586294 18 H 1.081975 2.425730 4.755997 1.799701 2.915667 19 H 2.724740 4.941665 6.016117 2.117435 2.997668 16 17 18 19 16 S 0.000000 17 O 1.417885 0.000000 18 H 4.099241 5.130060 0.000000 19 H 2.650356 2.881972 3.751632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736159 0.6589860 0.5751350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4172879104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827203596378E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-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 0.000101666 -0.000144616 -0.000465683 2 6 -0.000069962 0.000030382 -0.000003609 3 6 -0.000549153 0.000161374 0.000629767 4 6 -0.000817743 0.000165962 0.000691654 5 6 -0.000732123 -0.000053571 0.000378947 6 6 -0.000219798 -0.000181053 -0.000245758 7 1 -0.000107705 0.000027294 0.000204077 8 1 0.000044975 -0.000016063 -0.000082251 9 1 0.000014162 0.000007308 -0.000012743 10 6 -0.001126339 0.000249087 0.001735430 11 6 -0.001518957 0.000354310 0.001579968 12 1 -0.000086248 -0.000009515 0.000047525 13 1 -0.000003217 -0.000028222 -0.000049876 14 1 -0.000104127 0.000039135 0.000077752 15 8 0.002025720 0.000211907 -0.001942027 16 16 0.003174326 0.000461229 -0.002567580 17 8 0.000250619 -0.001319771 -0.000303940 18 1 -0.000193053 0.000000700 0.000238875 19 1 -0.000083042 0.000044122 0.000089471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174326 RMS 0.000828789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006099406 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69241 # 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 -2.762110 -1.150781 -0.457179 2 6 0 -1.621451 -1.556992 0.135761 3 6 0 -0.657568 -0.603562 0.706887 4 6 0 -0.977402 0.838434 0.579616 5 6 0 -2.224317 1.197953 -0.111058 6 6 0 -3.070631 0.265924 -0.592190 7 1 0 0.733745 -2.100668 1.344847 8 1 0 -3.486018 -1.860266 -0.857187 9 1 0 -1.377796 -2.614318 0.236398 10 6 0 0.477579 -1.052209 1.282535 11 6 0 -0.153688 1.808460 1.022747 12 1 0 -2.432738 2.263835 -0.213049 13 1 0 -3.998119 0.532710 -1.094876 14 1 0 0.767105 1.628411 1.560061 15 8 0 1.539537 1.185309 -0.668469 16 16 0 2.023970 -0.150641 -0.663489 17 8 0 3.225272 -0.712245 -0.163634 18 1 0 -0.344174 2.861784 0.865712 19 1 0 1.160081 -0.430727 1.846331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866549 2.519896 1.482513 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466273 1.347743 7 H 4.046058 2.702669 2.141044 3.485961 4.663764 8 H 1.089688 2.134135 3.467818 3.954813 3.391357 9 H 2.130567 1.089694 2.187059 3.492794 3.920553 10 C 3.678574 2.444550 1.349524 2.487086 3.782271 11 C 4.213212 3.777213 2.484253 1.347523 2.438388 12 H 3.439141 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395567 3.961912 3.467294 2.134671 14 H 4.924279 4.228549 2.781960 2.151427 3.453482 15 O 4.899605 4.261319 3.149433 2.830727 3.804926 16 S 4.893813 3.988197 3.045277 3.395852 4.491306 17 O 6.010593 4.928890 3.980711 4.540869 5.774915 18 H 4.867971 4.657236 3.483112 2.139340 2.693948 19 H 4.605238 3.454192 2.152220 2.790012 4.235342 6 7 8 9 10 6 C 0.000000 7 H 4.881203 0.000000 8 H 2.182535 4.765831 0.000000 9 H 3.442099 2.439487 2.491811 0.000000 10 C 4.223963 1.081096 4.576185 2.641402 0.000000 11 C 3.673689 4.021513 5.300767 4.655937 2.940989 12 H 2.131268 5.612712 4.304942 5.011116 4.658633 13 H 1.088165 5.939483 2.458674 4.306062 5.309984 14 H 4.606166 3.735433 6.008579 4.934920 2.710456 15 O 4.701567 3.937053 5.879400 4.875118 3.152881 16 S 5.112101 3.082320 5.772375 4.295522 2.644080 17 O 6.385833 3.226599 6.844004 4.996613 3.123587 18 H 4.037021 5.100726 5.927675 5.608218 4.020990 19 H 4.932608 1.794979 5.562268 3.714939 1.081626 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494961 0.000000 14 H 1.081196 3.713041 5.563867 0.000000 15 O 2.472962 4.141207 5.592257 2.399862 0.000000 16 S 3.379892 5.088698 6.076070 3.112702 1.421078 17 O 4.379364 6.393166 7.388809 3.806886 2.587909 18 H 1.081867 2.425566 4.756029 1.799519 2.951720 19 H 2.723644 4.940653 6.015474 2.115758 3.013267 16 17 18 19 16 S 0.000000 17 O 1.417173 0.000000 18 H 4.125684 5.155015 0.000000 19 H 2.669072 2.895553 3.750336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612143 0.6554744 0.5732598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0290666065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866932803797E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113712 -0.000138784 -0.000455094 2 6 -0.000062935 0.000035455 0.000008161 3 6 -0.000534073 0.000163425 0.000605964 4 6 -0.000793541 0.000153669 0.000662507 5 6 -0.000718237 -0.000058668 0.000382760 6 6 -0.000212727 -0.000177484 -0.000224630 7 1 -0.000093392 0.000029582 0.000178882 8 1 0.000046936 -0.000014834 -0.000080489 9 1 0.000014335 0.000007932 -0.000010088 10 6 -0.001012393 0.000278293 0.001544767 11 6 -0.001384878 0.000313451 0.001403088 12 1 -0.000085659 -0.000010476 0.000049920 13 1 -0.000003823 -0.000027455 -0.000045433 14 1 -0.000098091 0.000035019 0.000078706 15 8 0.001909899 0.000215972 -0.001740458 16 16 0.002952071 0.000409448 -0.002352237 17 8 0.000211632 -0.001261063 -0.000296666 18 1 -0.000170397 0.000001827 0.000203868 19 1 -0.000078437 0.000044691 0.000086472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952071 RMS 0.000764468 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657802 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.96168 # 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 -2.761036 -1.152050 -0.461074 2 6 0 -1.622061 -1.556732 0.135798 3 6 0 -0.661928 -0.602219 0.712140 4 6 0 -0.984034 0.839960 0.585339 5 6 0 -2.230556 1.197494 -0.107749 6 6 0 -3.072514 0.264418 -0.594090 7 1 0 0.725167 -2.097833 1.361823 8 1 0 -3.481611 -1.862246 -0.865726 9 1 0 -1.376338 -2.613687 0.235427 10 6 0 0.469016 -1.049713 1.295411 11 6 0 -0.165460 1.810870 1.034410 12 1 0 -2.441545 2.263049 -0.207763 13 1 0 -3.998899 0.529858 -1.099564 14 1 0 0.757996 1.631271 1.567117 15 8 0 1.551787 1.186543 -0.679265 16 16 0 2.033156 -0.149228 -0.670910 17 8 0 3.226769 -0.720438 -0.165462 18 1 0 -0.361027 2.864262 0.884948 19 1 0 1.152946 -0.425463 1.854024 --------------------------------------------------------------------- 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 2.867198 2.520575 1.483141 0.000000 5 C 2.434462 2.831137 2.524238 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.046118 2.702852 2.140790 3.486391 4.664238 8 H 1.089655 2.134084 3.468132 3.955427 3.391412 9 H 2.130466 1.089706 2.187153 3.493425 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782392 11 C 4.213358 3.777557 2.484620 1.346994 2.438315 12 H 3.439352 3.921774 3.496143 2.185985 1.090838 13 H 2.183755 3.395487 3.962227 3.467632 2.134588 14 H 4.923822 4.228085 2.781303 2.150518 3.453228 15 O 4.910913 4.273546 3.167998 2.854773 3.825294 16 S 4.902445 3.999057 3.062925 3.414687 4.506668 17 O 6.010615 4.929635 3.988249 4.552956 5.784825 18 H 4.868530 4.657963 3.483804 2.139089 2.694198 19 H 4.605091 3.454379 2.151490 2.788824 4.234458 6 7 8 9 10 6 C 0.000000 7 H 4.881415 0.000000 8 H 2.182624 4.765968 0.000000 9 H 3.442180 2.439507 2.491862 0.000000 10 C 4.223694 1.081008 4.575825 2.641006 0.000000 11 C 3.673484 4.022235 5.300864 4.656319 2.941704 12 H 2.131172 5.613284 4.304964 5.011350 4.658894 13 H 1.088187 5.939695 2.458542 4.306030 5.309728 14 H 4.605639 3.734894 6.008132 4.934414 2.710167 15 O 4.716114 3.954297 5.887697 4.883884 3.173733 16 S 5.122975 3.104819 5.777979 4.303447 2.669050 17 O 6.390199 3.238492 6.840794 4.993366 3.138117 18 H 4.037190 5.101923 5.928135 5.608980 4.022022 19 H 4.931907 1.795014 5.562418 3.715569 1.081432 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 1.081113 3.713005 5.563483 0.000000 15 O 2.505076 4.162677 5.605176 2.423658 0.000000 16 S 3.403530 5.104560 6.085277 3.131290 1.419884 17 O 4.399368 6.405682 7.392298 3.824553 2.589621 18 H 1.081767 2.425701 4.756242 1.799399 2.986698 19 H 2.722343 4.939577 6.014800 2.113872 3.029058 16 17 18 19 16 S 0.000000 17 O 1.416499 0.000000 18 H 4.151377 5.179355 0.000000 19 H 2.688190 2.909652 3.748802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491033 0.6519506 0.5713529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6438548272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903431202454E-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 0.000121295 -0.000132249 -0.000436604 2 6 -0.000055078 0.000039178 0.000015709 3 6 -0.000512319 0.000162950 0.000574927 4 6 -0.000762794 0.000142730 0.000628467 5 6 -0.000698214 -0.000062657 0.000379105 6 6 -0.000204950 -0.000172379 -0.000202117 7 1 -0.000080467 0.000030500 0.000155712 8 1 0.000047845 -0.000013442 -0.000077165 9 1 0.000014448 0.000008385 -0.000008031 10 6 -0.000906492 0.000293743 0.001369329 11 6 -0.001265636 0.000283011 0.001244774 12 1 -0.000084093 -0.000011407 0.000050846 13 1 -0.000004375 -0.000026559 -0.000040926 14 1 -0.000092308 0.000032149 0.000077521 15 8 0.001802929 0.000217064 -0.001554403 16 16 0.002730207 0.000356393 -0.002146543 17 8 0.000174848 -0.001194707 -0.000287063 18 1 -0.000151361 0.000003199 0.000173926 19 1 -0.000073485 0.000044098 0.000082536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730207 RMS 0.000703187 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379008 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759833 -1.153354 -0.465121 2 6 0 -1.622622 -1.556420 0.135906 3 6 0 -0.666472 -0.600744 0.717537 4 6 0 -0.990973 0.841490 0.591227 5 6 0 -2.237110 1.196976 -0.104190 6 6 0 -3.074510 0.262803 -0.595952 7 1 0 0.717110 -2.094623 1.377916 8 1 0 -3.476844 -1.864322 -0.874636 9 1 0 -1.374738 -2.612973 0.234561 10 6 0 0.460685 -1.046892 1.307846 11 6 0 -0.177183 1.813286 1.045697 12 1 0 -2.450915 2.262167 -0.201971 13 1 0 -3.999816 0.526845 -1.104170 14 1 0 0.748465 1.634245 1.574642 15 8 0 1.564389 1.187919 -0.689766 16 16 0 2.042385 -0.147886 -0.678290 17 8 0 3.228163 -0.728889 -0.167369 18 1 0 -0.377402 2.866637 0.902927 19 1 0 1.145582 -0.419998 1.861967 --------------------------------------------------------------------- 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 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 4.046220 2.703072 2.140578 3.486715 4.664620 8 H 1.089625 2.134042 3.468404 3.955974 3.391470 9 H 2.130382 1.089717 2.187229 3.493967 3.920989 10 C 3.677836 2.444019 1.348331 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.923362 4.227571 2.780621 2.149699 3.453019 15 O 4.922491 4.286044 3.186936 2.879380 3.846346 16 S 4.910977 4.009882 3.080798 3.433918 4.522424 17 O 6.010401 4.930203 3.995956 4.565377 5.795012 18 H 4.869072 4.658576 3.484346 2.138889 2.694544 19 H 4.604934 3.454518 2.150798 2.787651 4.233555 6 7 8 9 10 6 C 0.000000 7 H 4.881598 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439626 2.491916 0.000000 10 C 4.223429 1.080927 4.575538 2.640706 0.000000 11 C 3.673352 4.022671 5.300966 4.656592 2.942145 12 H 2.131091 5.613737 4.304987 5.011557 4.659059 13 H 1.088207 5.939885 2.458428 4.306007 5.309476 14 H 4.605157 3.734185 6.007675 4.933829 2.709703 15 O 4.731176 3.970929 5.896133 4.892814 3.194213 16 S 5.134010 3.126359 5.783302 4.311227 2.693459 17 O 6.394594 3.249389 6.837145 4.989791 3.152193 18 H 4.037448 5.102712 5.928595 5.609592 4.022693 19 H 4.931203 1.795066 5.562543 3.716127 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494874 0.000000 14 H 1.081047 3.713041 5.563141 0.000000 15 O 2.536925 4.185047 5.618641 2.447954 0.000000 16 S 3.427070 5.121033 6.094656 3.150542 1.418798 17 O 4.419340 6.418687 7.395820 3.842903 2.591370 18 H 1.081674 2.426034 4.756569 1.799324 3.020813 19 H 2.720949 4.938486 6.014117 2.111912 3.045019 16 17 18 19 16 S 0.000000 17 O 1.415866 0.000000 18 H 4.176477 5.203214 0.000000 19 H 2.707620 2.924170 3.747160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372778 0.6484232 0.5694150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2616925007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936924711220E-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 0.000124613 -0.000125317 -0.000411985 2 6 -0.000046441 0.000041890 0.000019273 3 6 -0.000485713 0.000160648 0.000538691 4 6 -0.000727588 0.000133113 0.000591132 5 6 -0.000673446 -0.000065651 0.000369039 6 6 -0.000197248 -0.000166348 -0.000178897 7 1 -0.000069102 0.000030487 0.000135018 8 1 0.000047779 -0.000012016 -0.000072645 9 1 0.000014574 0.000008720 -0.000006603 10 6 -0.000810203 0.000299214 0.001211311 11 6 -0.001160845 0.000259996 0.001106016 12 1 -0.000081711 -0.000012264 0.000050474 13 1 -0.000004926 -0.000025591 -0.000036456 14 1 -0.000086920 0.000030154 0.000075049 15 8 0.001704391 0.000215856 -0.001386015 16 16 0.002515955 0.000304908 -0.001954670 17 8 0.000140872 -0.001124988 -0.000275685 18 1 -0.000135539 0.000004467 0.000148862 19 1 -0.000068502 0.000042723 0.000078093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515955 RMS 0.000645991 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244236 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50022 # 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 -2.758522 -1.154690 -0.469259 2 6 0 -1.623118 -1.556057 0.136055 3 6 0 -0.671151 -0.599148 0.723018 4 6 0 -0.998178 0.843033 0.597237 5 6 0 -2.243948 1.196401 -0.100426 6 6 0 -3.076623 0.261085 -0.597750 7 1 0 0.709558 -2.091096 1.393127 8 1 0 -3.471782 -1.866483 -0.883780 9 1 0 -1.372976 -2.612178 0.233750 10 6 0 0.452585 -1.043795 1.319839 11 6 0 -0.188905 1.815744 1.056648 12 1 0 -2.460789 2.261188 -0.195774 13 1 0 -4.000888 0.523675 -1.108649 14 1 0 0.738538 1.637384 1.582564 15 8 0 1.577372 1.189433 -0.699971 16 16 0 2.051628 -0.146626 -0.685619 17 8 0 3.229443 -0.737564 -0.169346 18 1 0 -0.393440 2.868964 0.919800 19 1 0 1.138033 -0.414376 1.870117 --------------------------------------------------------------------- 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 2.868296 2.521681 1.484133 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.046346 2.703308 2.140400 3.486963 4.664926 8 H 1.089595 2.134007 3.468641 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677551 2.443829 1.347846 2.487365 3.782449 11 C 4.213644 3.778029 2.485070 1.346160 2.438362 12 H 3.439718 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134457 14 H 4.922914 4.227041 2.779949 2.148963 3.452845 15 O 4.934381 4.298813 3.206209 2.904514 3.868073 16 S 4.919405 4.020622 3.098800 3.453471 4.538518 17 O 6.009964 4.930573 4.003762 4.578069 5.805427 18 H 4.869589 4.659097 3.484774 2.138727 2.694942 19 H 4.604767 3.454615 2.150145 2.786520 4.232663 6 7 8 9 10 6 C 0.000000 7 H 4.881753 0.000000 8 H 2.182776 4.766378 0.000000 9 H 3.442303 2.439801 2.491972 0.000000 10 C 4.223171 1.080854 4.575305 2.640472 0.000000 11 C 3.673270 4.022915 5.301070 4.656789 2.942404 12 H 2.131020 5.614096 4.305012 5.011739 4.659157 13 H 1.088226 5.940051 2.458328 4.305988 5.309231 14 H 4.604717 3.733402 6.007223 4.933211 2.709154 15 O 4.746783 3.986982 5.904775 4.901902 3.214356 16 S 5.145183 3.146950 5.788371 4.318807 2.717298 17 O 6.399007 3.259323 6.833103 4.985873 3.165815 18 H 4.037755 5.103218 5.929044 5.610088 4.023118 19 H 4.930510 1.795132 5.562639 3.716611 1.081116 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 1.080995 3.713127 5.562834 0.000000 15 O 2.568602 4.208280 5.632693 2.472705 0.000000 16 S 3.450562 5.138037 6.104195 3.170418 1.417808 17 O 4.439318 6.432103 7.399371 3.861888 2.593110 18 H 1.081589 2.426486 4.756960 1.799283 3.054273 19 H 2.719545 4.937414 6.013442 2.109976 3.061139 16 17 18 19 16 S 0.000000 17 O 1.415272 0.000000 18 H 4.201132 5.226716 0.000000 19 H 2.727294 2.939023 3.745508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257333 0.6448992 0.5674470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826161073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967661799530E-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 0.000124161 -0.000118238 -0.000383117 2 6 -0.000037228 0.000043793 0.000019495 3 6 -0.000456032 0.000157060 0.000499340 4 6 -0.000689725 0.000124663 0.000551976 5 6 -0.000645156 -0.000067700 0.000353788 6 6 -0.000190078 -0.000159875 -0.000155625 7 1 -0.000059278 0.000029903 0.000116916 8 1 0.000046872 -0.000010651 -0.000067328 9 1 0.000014752 0.000008974 -0.000005759 10 6 -0.000724000 0.000297891 0.001071077 11 6 -0.001069146 0.000241837 0.000986192 12 1 -0.000078674 -0.000012999 0.000049017 13 1 -0.000005504 -0.000024597 -0.000032103 14 1 -0.000081990 0.000028689 0.000071937 15 8 0.001613373 0.000212772 -0.001235776 16 16 0.002313954 0.000257133 -0.001778596 17 8 0.000109801 -0.001055003 -0.000263106 18 1 -0.000122407 0.000005455 0.000128181 19 1 -0.000063693 0.000040893 0.000073491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313954 RMS 0.000593362 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230415 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.76950 # 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 -2.757131 -1.156055 -0.473427 2 6 0 -1.623534 -1.555646 0.136215 3 6 0 -0.675920 -0.597438 0.728527 4 6 0 -1.005611 0.844591 0.603325 5 6 0 -2.251035 1.195768 -0.096509 6 6 0 -3.078859 0.259269 -0.599454 7 1 0 0.702488 -2.087297 1.407484 8 1 0 -3.466496 -1.868722 -0.893027 9 1 0 -1.371032 -2.611305 0.232942 10 6 0 0.444714 -1.040462 1.331399 11 6 0 -0.200669 1.818266 1.067311 12 1 0 -2.471099 2.260109 -0.189279 13 1 0 -4.002131 0.520352 -1.112953 14 1 0 0.728229 1.640718 1.590844 15 8 0 1.590752 1.191077 -0.709887 16 16 0 2.060864 -0.145456 -0.692891 17 8 0 3.230597 -0.746434 -0.171380 18 1 0 -0.409265 2.871281 0.935729 19 1 0 1.130331 -0.408628 1.878438 --------------------------------------------------------------------- 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 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.046480 2.703545 2.140251 3.487154 4.665170 8 H 1.089567 2.133978 3.468849 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782421 11 C 4.213782 3.778197 2.485210 1.345830 2.438438 12 H 3.439874 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.922488 4.226520 2.779310 2.148304 3.452702 15 O 4.946618 4.311845 3.225775 2.930133 3.890447 16 S 4.927733 4.031233 3.116842 3.473275 4.554891 17 O 6.009319 4.930723 4.011597 4.590968 5.816017 18 H 4.870075 4.659544 3.485118 2.138596 2.695361 19 H 4.604593 3.454673 2.149532 2.785448 4.231801 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440004 2.492028 0.000000 10 C 4.222921 1.080787 4.575111 2.640281 0.000000 11 C 3.673222 4.023038 5.301173 4.656933 2.942548 12 H 2.130957 5.614380 4.305035 5.011895 4.659206 13 H 1.088244 5.940192 2.458241 4.305972 5.308994 14 H 4.604316 3.732611 6.006787 4.932594 2.708582 15 O 4.762954 4.002501 5.913685 4.911130 3.234195 16 S 5.156481 3.166624 5.793221 4.326140 2.740571 17 O 6.403431 3.268342 6.828716 4.981587 3.178985 18 H 4.038085 5.103533 5.929472 5.610495 4.023377 19 H 4.929840 1.795210 5.562707 3.717023 1.080989 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.080953 3.713245 5.562557 0.000000 15 O 2.600190 4.232316 5.647359 2.497896 0.000000 16 S 3.474054 5.155489 6.113891 3.190890 1.416904 17 O 4.459331 6.445849 7.402950 3.881466 2.594809 18 H 1.081511 2.427001 4.757378 1.799264 3.087264 19 H 2.718188 4.936387 6.012786 2.108131 3.077413 16 17 18 19 16 S 0.000000 17 O 1.414717 0.000000 18 H 4.225476 5.249967 0.000000 19 H 2.747159 2.954147 3.743910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144658 0.6413846 0.5654503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5066800672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995893145279E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120638 -0.000111201 -0.000351825 2 6 -0.000027736 0.000045027 0.000017251 3 6 -0.000424877 0.000152557 0.000458799 4 6 -0.000650681 0.000117187 0.000512372 5 6 -0.000614402 -0.000068850 0.000334671 6 6 -0.000183581 -0.000153318 -0.000132957 7 1 -0.000050879 0.000029003 0.000101304 8 1 0.000045284 -0.000009406 -0.000061584 9 1 0.000014972 0.000009177 -0.000005387 10 6 -0.000647618 0.000292193 0.000947921 11 6 -0.000988811 0.000226602 0.000883680 12 1 -0.000075146 -0.000013563 0.000046721 13 1 -0.000006107 -0.000023607 -0.000027950 14 1 -0.000077527 0.000027493 0.000068618 15 8 0.001528848 0.000208167 -0.001103079 16 16 0.002126747 0.000214425 -0.001618873 17 8 0.000081507 -0.000986828 -0.000249838 18 1 -0.000111437 0.000006108 0.000111244 19 1 -0.000059193 0.000038833 0.000068912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126747 RMS 0.000545408 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308212 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.03878 # 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 -2.755685 -1.157448 -0.477572 2 6 0 -1.623855 -1.555187 0.136359 3 6 0 -0.680740 -0.595623 0.734014 4 6 0 -1.013233 0.846167 0.609451 5 6 0 -2.258334 1.195080 -0.092488 6 6 0 -3.081224 0.257360 -0.601043 7 1 0 0.695873 -2.083265 1.421034 8 1 0 -3.461050 -1.871033 -0.902254 9 1 0 -1.368885 -2.610353 0.232087 10 6 0 0.437062 -1.036924 1.342542 11 6 0 -0.212506 1.820864 1.077735 12 1 0 -2.481772 2.258934 -0.182598 13 1 0 -4.003562 0.516881 -1.117043 14 1 0 0.717548 1.644256 1.599464 15 8 0 1.604533 1.192847 -0.719523 16 16 0 2.070079 -0.144376 -0.700102 17 8 0 3.231616 -0.755474 -0.173458 18 1 0 -0.424976 2.873609 0.950865 19 1 0 1.122502 -0.402779 1.886905 --------------------------------------------------------------------- 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 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 4.046615 2.703774 2.140126 3.487303 4.665365 8 H 1.089540 2.133954 3.469030 3.957302 3.391651 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778335 2.485316 1.345544 2.438533 12 H 3.440015 3.922407 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.922090 4.226024 2.778717 2.147713 3.452583 15 O 4.959226 4.325126 3.245592 2.956189 3.913427 16 S 4.935974 4.041683 3.134855 3.493267 4.571487 17 O 6.008481 4.930632 4.019401 4.604014 5.826728 18 H 4.870530 4.659932 3.485399 2.138488 2.695783 19 H 4.604413 3.454697 2.148960 2.784442 4.230981 6 7 8 9 10 6 C 0.000000 7 H 4.881985 0.000000 8 H 2.182900 4.766836 0.000000 9 H 3.442381 2.440213 2.492084 0.000000 10 C 4.222681 1.080728 4.574946 2.640120 0.000000 11 C 3.673198 4.023088 5.301274 4.657040 2.942621 12 H 2.130900 5.614602 4.305057 5.012029 4.659220 13 H 1.088262 5.940309 2.458167 4.305957 5.308767 14 H 4.603952 3.731852 6.006374 4.931999 2.708027 15 O 4.779695 4.017531 5.922911 4.920478 3.253764 16 S 5.167894 3.185428 5.797896 4.333185 2.763292 17 O 6.407855 3.276496 6.824031 4.976911 3.191708 18 H 4.038419 5.103720 5.929875 5.610833 4.023530 19 H 4.929197 1.795295 5.562745 3.717367 1.080879 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.080921 3.713384 5.562307 0.000000 15 O 2.631762 4.257078 5.662656 2.523532 0.000000 16 S 3.497580 5.173302 6.123742 3.211939 1.416078 17 O 4.479395 6.459841 7.406553 3.901602 2.596448 18 H 1.081439 2.427545 4.757802 1.799263 3.119946 19 H 2.716908 4.935418 6.012155 2.106409 3.093840 16 17 18 19 16 S 0.000000 17 O 1.414200 0.000000 18 H 4.249615 5.273046 0.000000 19 H 2.767179 2.969487 3.742402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034705 0.6378842 0.5634273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1339637186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102185950584E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114857 -0.000104372 -0.000319714 2 6 -0.000018390 0.000045680 0.000013509 3 6 -0.000393518 0.000147416 0.000418709 4 6 -0.000611583 0.000110489 0.000473463 5 6 -0.000582134 -0.000069177 0.000313037 6 6 -0.000177654 -0.000146869 -0.000111577 7 1 -0.000043744 0.000027955 0.000087960 8 1 0.000043190 -0.000008313 -0.000055726 9 1 0.000015201 0.000009343 -0.000005348 10 6 -0.000580403 0.000283791 0.000840515 11 6 -0.000918055 0.000212991 0.000796352 12 1 -0.000071287 -0.000013933 0.000043843 13 1 -0.000006712 -0.000022639 -0.000024064 14 1 -0.000073491 0.000026393 0.000065324 15 8 0.001449852 0.000202344 -0.000986640 16 16 0.001955388 0.000177445 -0.001475190 17 8 0.000055714 -0.000921667 -0.000236318 18 1 -0.000102172 0.000006441 0.000097397 19 1 -0.000055060 0.000036681 0.000064468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955388 RMS 0.000501993 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448368 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30806 # 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 -2.754210 -1.158866 -0.481646 2 6 0 -1.624074 -1.554682 0.136466 3 6 0 -0.685577 -0.593711 0.739439 4 6 0 -1.021010 0.847762 0.615579 5 6 0 -2.265806 1.194337 -0.088415 6 6 0 -3.083719 0.255364 -0.602498 7 1 0 0.689683 -2.079028 1.433833 8 1 0 -3.455508 -1.873407 -0.911359 9 1 0 -1.366521 -2.609325 0.231143 10 6 0 0.429622 -1.033208 1.353290 11 6 0 -0.224438 1.823539 1.087968 12 1 0 -2.492732 2.257665 -0.175833 13 1 0 -4.005191 0.513267 -1.120885 14 1 0 0.706501 1.647992 1.608421 15 8 0 1.618710 1.194735 -0.728894 16 16 0 2.079261 -0.143384 -0.707251 17 8 0 3.232487 -0.764664 -0.175569 18 1 0 -0.440646 2.875958 0.965349 19 1 0 1.114563 -0.396842 1.895498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.046746 2.703991 2.140021 3.487422 4.665519 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 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134318 14 H 4.921723 4.225559 2.778173 2.147185 3.452487 15 O 4.972223 4.338639 3.265621 2.982637 3.936963 16 S 4.944143 4.051952 3.152783 3.513393 4.588253 17 O 6.007464 4.930281 4.027119 4.617150 5.837508 18 H 4.870953 4.660270 3.485631 2.138397 2.696196 19 H 4.604226 3.454695 2.148426 2.783506 4.230207 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442407 2.440420 2.492139 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673191 4.023092 5.301371 4.657122 2.942651 12 H 2.130849 5.614775 4.305078 5.012143 4.659208 13 H 1.088278 5.940405 2.458102 4.305942 5.308549 14 H 4.603623 3.731146 6.005986 4.931437 2.707506 15 O 4.797002 4.032122 5.932493 4.929923 3.273095 16 S 5.179415 3.203419 5.802441 4.339916 2.785485 17 O 6.412268 3.283837 6.819089 4.971827 3.203994 18 H 4.038748 5.103823 5.930252 5.611117 4.023611 19 H 4.928583 1.795385 5.562755 3.717652 1.080784 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 1.080896 3.713537 5.562082 0.000000 15 O 2.663378 4.282482 5.678584 2.549630 0.000000 16 S 3.521169 5.191393 6.133746 3.233549 1.415322 17 O 4.499517 6.473994 7.410176 3.922262 2.598016 18 H 1.081373 2.428094 4.758220 1.799274 3.152446 19 H 2.715717 4.934511 6.011551 2.104822 3.110421 16 17 18 19 16 S 0.000000 17 O 1.413720 0.000000 18 H 4.273634 5.296010 0.000000 19 H 2.787327 2.984999 3.740999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927414 0.6344021 0.5613804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645700588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104578485955E-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 0.000107593 -0.000097832 -0.000288098 2 6 -0.000009572 0.000045836 0.000009167 3 6 -0.000362988 0.000141814 0.000380380 4 6 -0.000573273 0.000104384 0.000436193 5 6 -0.000549156 -0.000068792 0.000290098 6 6 -0.000172040 -0.000140645 -0.000092031 7 1 -0.000037709 0.000026850 0.000076619 8 1 0.000040769 -0.000007372 -0.000050009 9 1 0.000015388 0.000009480 -0.000005492 10 6 -0.000521472 0.000273743 0.000747239 11 6 -0.000855215 0.000200218 0.000721896 12 1 -0.000067237 -0.000014101 0.000040612 13 1 -0.000007266 -0.000021697 -0.000020530 14 1 -0.000069832 0.000025295 0.000062156 15 8 0.001375605 0.000195572 -0.000884803 16 16 0.001799782 0.000146313 -0.001346737 17 8 0.000032152 -0.000860084 -0.000222914 18 1 -0.000094225 0.000006500 0.000086033 19 1 -0.000051304 0.000034519 0.000060221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799782 RMS 0.000462833 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632275 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57734 # 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 -2.752726 -1.160309 -0.485613 2 6 0 -1.624184 -1.554132 0.136523 3 6 0 -0.690407 -0.591711 0.744772 4 6 0 -1.028913 0.849372 0.621682 5 6 0 -2.273415 1.193543 -0.084330 6 6 0 -3.086343 0.253285 -0.603809 7 1 0 0.683887 -2.074613 1.445940 8 1 0 -3.449921 -1.875840 -0.920263 9 1 0 -1.363935 -2.608223 0.230086 10 6 0 0.422382 -1.029336 1.363668 11 6 0 -0.236479 1.826284 1.098054 12 1 0 -2.503909 2.256307 -0.169076 13 1 0 -4.007021 0.509518 -1.124463 14 1 0 0.695098 1.651912 1.617718 15 8 0 1.633271 1.196734 -0.738015 16 16 0 2.088405 -0.142471 -0.714342 17 8 0 3.233198 -0.773984 -0.177703 18 1 0 -0.456326 2.878329 0.979298 19 1 0 1.106528 -0.390832 1.904201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876316 2.467826 1.347143 7 H 4.046870 2.704194 2.139934 3.487516 4.665640 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487237 3.782223 11 C 4.214170 3.778556 2.485470 1.345079 2.438749 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 4.921389 4.225130 2.777679 2.146712 3.452411 15 O 4.985612 4.352367 3.285829 3.009428 3.960998 16 S 4.952258 4.062029 3.170588 3.533607 4.605140 17 O 6.006275 4.929659 4.034707 4.630323 5.848305 18 H 4.871346 4.660566 3.485825 2.138320 2.696594 19 H 4.604036 3.454670 2.147930 2.782637 4.229482 6 7 8 9 10 6 C 0.000000 7 H 4.882131 0.000000 8 H 2.183004 4.767262 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222231 1.080628 4.574673 2.639852 0.000000 11 C 3.673198 4.023070 5.301465 4.657185 2.942655 12 H 2.130802 5.614907 4.305097 5.012237 4.659178 13 H 1.088294 5.940481 2.458046 4.305928 5.308340 14 H 4.603328 3.730498 6.005627 4.930911 2.707029 15 O 4.814858 4.046319 5.942454 4.939449 3.292220 16 S 5.191036 3.220662 5.806894 4.346323 2.807185 17 O 6.416654 3.290416 6.813923 4.966322 3.215854 18 H 4.039068 5.103868 5.930604 5.611357 4.023645 19 H 4.927998 1.795479 5.562739 3.717885 1.080703 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.080876 3.713701 5.561883 0.000000 15 O 2.695078 4.308439 5.695129 2.576204 0.000000 16 S 3.544835 5.209683 6.143899 3.255705 1.414630 17 O 4.519691 6.488231 7.413805 3.943407 2.599509 18 H 1.081311 2.428636 4.758625 1.799294 3.184861 19 H 2.714617 4.933668 6.010975 2.103366 3.127160 16 17 18 19 16 S 0.000000 17 O 1.413274 0.000000 18 H 4.297592 5.318893 0.000000 19 H 2.807585 3.000642 3.739702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822701 0.6309416 0.5593127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986151096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106787287324E-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 0.000099582 -0.000091636 -0.000257959 2 6 -0.000001657 0.000045561 0.000004981 3 6 -0.000333987 0.000135863 0.000344711 4 6 -0.000536323 0.000098707 0.000401229 5 6 -0.000516148 -0.000067826 0.000266865 6 6 -0.000166419 -0.000134655 -0.000074752 7 1 -0.000032615 0.000025731 0.000067005 8 1 0.000038176 -0.000006573 -0.000044602 9 1 0.000015483 0.000009590 -0.000005688 10 6 -0.000469924 0.000262685 0.000666459 11 6 -0.000798823 0.000187862 0.000658061 12 1 -0.000063120 -0.000014083 0.000037234 13 1 -0.000007720 -0.000020778 -0.000017396 14 1 -0.000066481 0.000024153 0.000059124 15 8 0.001305444 0.000188109 -0.000795749 16 16 0.001659189 0.000120760 -0.001232438 17 8 0.000010543 -0.000802199 -0.000209916 18 1 -0.000087291 0.000006340 0.000076629 19 1 -0.000047908 0.000032389 0.000056204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659189 RMS 0.000427562 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848341 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84662 # 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 -2.751250 -1.161773 -0.489445 2 6 0 -1.624188 -1.553543 0.136526 3 6 0 -0.695212 -0.589634 0.749997 4 6 0 -1.036915 0.850995 0.627740 5 6 0 -2.281126 1.192701 -0.080270 6 6 0 -3.089088 0.251130 -0.604976 7 1 0 0.678453 -2.070041 1.457419 8 1 0 -3.444329 -1.878326 -0.928907 9 1 0 -1.361131 -2.607050 0.228907 10 6 0 0.415328 -1.025329 1.373703 11 6 0 -0.248634 1.829089 1.108026 12 1 0 -2.515238 2.254866 -0.162399 13 1 0 -4.009044 0.505642 -1.127776 14 1 0 0.683353 1.655990 1.627351 15 8 0 1.648196 1.198839 -0.746899 16 16 0 2.097505 -0.141627 -0.721381 17 8 0 3.233737 -0.783417 -0.179851 18 1 0 -0.472045 2.880719 0.992808 19 1 0 1.098410 -0.384761 1.913000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046985 2.704382 2.139861 3.487593 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 3.496035 3.921745 10 C 3.676568 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 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.921088 4.224737 2.777232 2.146289 3.452353 15 O 4.999389 4.366296 3.306191 3.036519 3.985474 16 S 4.960334 4.071917 3.188249 3.553873 4.622106 17 O 6.004920 4.928754 4.042129 4.643487 5.859067 18 H 4.871713 4.660829 3.485988 2.138254 2.696976 19 H 4.603843 3.454627 2.147470 2.781833 4.228802 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183051 4.767456 0.000000 9 H 3.442439 2.440803 2.492246 0.000000 10 C 4.222020 1.080586 4.574557 2.639736 0.000000 11 C 3.673215 4.023031 5.301556 4.657234 2.942640 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940539 2.457998 4.305913 5.308140 14 H 4.603066 3.729907 6.005298 4.930423 2.706593 15 O 4.833234 4.060172 5.952804 4.949044 3.311169 16 S 5.202745 3.237230 5.811292 4.352415 2.828431 17 O 6.420991 3.296290 6.808559 4.960396 3.227301 18 H 4.039377 5.103874 5.930933 5.611562 4.023645 19 H 4.927443 1.795574 5.562702 3.718074 1.080633 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.080861 3.713872 5.561710 0.000000 15 O 2.726889 4.334861 5.712264 2.603263 0.000000 16 S 3.568588 5.228101 6.154191 3.278383 1.413994 17 O 4.539903 6.502475 7.417420 3.964990 2.600927 18 H 1.081255 2.429164 4.759016 1.799319 3.217254 19 H 2.713603 4.932886 6.010426 2.102030 3.144060 16 17 18 19 16 S 0.000000 17 O 1.412859 0.000000 18 H 4.321528 5.341707 0.000000 19 H 2.827943 3.016383 3.738507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720453 0.6275057 0.5572277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0362194775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108830547096E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091412 -0.000085813 -0.000229952 2 6 0.000005068 0.000044905 0.000001496 3 6 -0.000306988 0.000129644 0.000312286 4 6 -0.000501081 0.000093323 0.000368937 5 6 -0.000483658 -0.000066430 0.000244122 6 6 -0.000160494 -0.000128845 -0.000059988 7 1 -0.000028326 0.000024616 0.000058867 8 1 0.000035547 -0.000005891 -0.000039615 9 1 0.000015450 0.000009665 -0.000005837 10 6 -0.000424864 0.000250993 0.000596627 11 6 -0.000747609 0.000175728 0.000602811 12 1 -0.000059030 -0.000013908 0.000033864 13 1 -0.000008026 -0.000019879 -0.000014695 14 1 -0.000063370 0.000022953 0.000056192 15 8 0.001238824 0.000180192 -0.000717647 16 16 0.001532453 0.000100298 -0.001131098 17 8 -0.000009329 -0.000747877 -0.000197544 18 1 -0.000081138 0.000006022 0.000068746 19 1 -0.000044841 0.000030304 0.000052427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532453 RMS 0.000395777 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095945 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11591 # 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 -2.749792 -1.163257 -0.493128 2 6 0 -1.624090 -1.552917 0.136478 3 6 0 -0.699981 -0.587491 0.755110 4 6 0 -1.044993 0.852626 0.633743 5 6 0 -2.288906 1.191812 -0.076264 6 6 0 -3.091941 0.248904 -0.606006 7 1 0 0.673347 -2.065336 1.468333 8 1 0 -3.438764 -1.880857 -0.937259 9 1 0 -1.358124 -2.605811 0.227613 10 6 0 0.408446 -1.021207 1.383427 11 6 0 -0.260897 1.831941 1.117912 12 1 0 -2.526662 2.253348 -0.155860 13 1 0 -4.011244 0.501651 -1.130840 14 1 0 0.671284 1.660201 1.637313 15 8 0 1.663462 1.201043 -0.755561 16 16 0 2.106562 -0.140841 -0.728377 17 8 0 3.234090 -0.792945 -0.182005 18 1 0 -0.487815 2.883117 1.005954 19 1 0 1.090218 -0.378641 1.921884 --------------------------------------------------------------------- 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 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047092 2.704557 2.139799 3.487654 4.665805 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 3.782045 11 C 4.214411 3.778725 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920819 4.224378 2.776827 2.145912 3.452312 15 O 5.013542 4.380414 3.326687 3.063868 4.010330 16 S 4.968386 4.081629 3.205763 3.574164 4.639112 17 O 6.003397 4.927565 4.049359 4.656597 5.869747 18 H 4.872056 4.661063 3.486124 2.138196 2.697339 19 H 4.603649 3.454572 2.147043 2.781088 4.228167 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440978 2.492298 0.000000 10 C 4.221817 1.080549 4.574451 2.639629 0.000000 11 C 3.673242 4.022980 5.301644 4.657272 2.942613 12 H 2.130720 5.615077 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307946 14 H 4.602836 3.729368 6.004999 4.929970 2.706195 15 O 4.852092 4.073729 5.963542 4.958705 3.329975 16 S 5.214529 3.253202 5.815662 4.358216 2.849273 17 O 6.425254 3.301515 6.803010 4.954059 3.238355 18 H 4.039674 5.103849 5.931242 5.611736 4.023620 19 H 4.926915 1.795670 5.562646 3.718228 1.080574 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080849 3.714048 5.561563 0.000000 15 O 2.758820 4.361666 5.729946 2.630796 0.000000 16 S 3.592424 5.246588 6.164603 3.301555 1.413410 17 O 4.560125 6.516659 7.420993 3.986956 2.602273 18 H 1.081202 2.429674 4.759393 1.799347 3.249662 19 H 2.712666 4.932161 6.009904 2.100800 3.161127 16 17 18 19 16 S 0.000000 17 O 1.412474 0.000000 18 H 4.345459 5.364444 0.000000 19 H 2.848401 3.032192 3.737403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620532 0.6240969 0.5551289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6774927547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110724282316E-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=1.89D-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 0.000083513 -0.000080356 -0.000204438 2 6 0.000010463 0.000043919 -0.000000960 3 6 -0.000282241 0.000123201 0.000283355 4 6 -0.000467733 0.000088104 0.000339463 5 6 -0.000452062 -0.000064736 0.000222388 6 6 -0.000154063 -0.000123164 -0.000047801 7 1 -0.000024727 0.000023508 0.000051983 8 1 0.000032984 -0.000005299 -0.000035104 9 1 0.000015263 0.000009698 -0.000005869 10 6 -0.000385504 0.000238881 0.000536356 11 6 -0.000700521 0.000163762 0.000554369 12 1 -0.000055041 -0.000013611 0.000030617 13 1 -0.000008157 -0.000018991 -0.000012426 14 1 -0.000060432 0.000021698 0.000053315 15 8 0.001175298 0.000172024 -0.000648737 16 16 0.001418270 0.000084333 -0.001041479 17 8 -0.000027665 -0.000696837 -0.000185970 18 1 -0.000075579 0.000005594 0.000062038 19 1 -0.000042065 0.000028272 0.000048900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418270 RMS 0.000367075 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377270 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.38519 # 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 -2.748360 -1.164760 -0.496654 2 6 0 -1.623901 -1.552259 0.136393 3 6 0 -0.704711 -0.585294 0.760115 4 6 0 -1.053129 0.854258 0.639684 5 6 0 -2.296728 1.190880 -0.072331 6 6 0 -3.094885 0.246614 -0.606915 7 1 0 0.668532 -2.060520 1.478749 8 1 0 -3.433244 -1.883428 -0.945302 9 1 0 -1.354937 -2.604513 0.226227 10 6 0 0.401717 -1.016992 1.392875 11 6 0 -0.273260 1.834823 1.127727 12 1 0 -2.538131 2.251760 -0.149499 13 1 0 -4.013594 0.497555 -1.133681 14 1 0 0.658919 1.664516 1.647584 15 8 0 1.679044 1.203341 -0.764008 16 16 0 2.115577 -0.140097 -0.735344 17 8 0 3.234246 -0.802552 -0.184161 18 1 0 -0.503637 2.885514 1.018788 19 1 0 1.081958 -0.372488 1.930851 --------------------------------------------------------------------- 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 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704718 2.139749 3.487703 4.665857 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 4.214527 3.778796 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920580 4.224051 2.776460 2.145574 3.452287 15 O 5.028051 4.394713 3.347306 3.091437 4.035509 16 S 4.976424 4.091189 3.223139 3.594460 4.656127 17 O 6.001701 4.926094 4.056382 4.669616 5.880302 18 H 4.872378 4.661271 3.486237 2.138145 2.697684 19 H 4.603456 3.454506 2.146647 2.780398 4.227574 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639531 0.000000 11 C 3.673277 4.022920 5.301731 4.657299 2.942575 12 H 2.130684 5.615126 4.305150 5.012435 4.659009 13 H 1.088339 5.940611 2.457921 4.305884 5.307760 14 H 4.602636 3.728872 6.004729 4.929551 2.705830 15 O 4.871387 4.087039 5.974656 4.968437 3.348670 16 S 5.226372 3.268665 5.820026 4.363764 2.869770 17 O 6.429414 3.306151 6.797282 4.947331 3.249038 18 H 4.039960 5.103802 5.931531 5.611886 4.023576 19 H 4.926415 1.795764 5.562576 3.718351 1.080524 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 1.080839 3.714228 5.561440 0.000000 15 O 2.790864 4.388778 5.748124 2.658780 0.000000 16 S 3.616336 5.265092 6.175113 3.325180 1.412873 17 O 4.580327 6.530724 7.424490 4.009242 2.603552 18 H 1.081153 2.430166 4.759756 1.799377 3.282097 19 H 2.711798 4.931488 6.009408 2.099663 3.178366 16 17 18 19 16 S 0.000000 17 O 1.412115 0.000000 18 H 4.369391 5.387085 0.000000 19 H 2.868966 3.048043 3.736382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522770 0.6207171 0.5530200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3225243134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112482438157E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076178 -0.000075262 -0.000181544 2 6 0.000014461 0.000042635 -0.000002260 3 6 -0.000259801 0.000116557 0.000257943 4 6 -0.000436326 0.000082983 0.000312742 5 6 -0.000421643 -0.000062868 0.000201984 6 6 -0.000147006 -0.000117542 -0.000038083 7 1 -0.000021720 0.000022407 0.000046173 8 1 0.000030556 -0.000004773 -0.000031078 9 1 0.000014916 0.000009677 -0.000005752 10 6 -0.000351164 0.000226478 0.000484436 11 6 -0.000656699 0.000151973 0.000511243 12 1 -0.000051197 -0.000013227 0.000027560 13 1 -0.000008104 -0.000018105 -0.000010574 14 1 -0.000057606 0.000020401 0.000050444 15 8 0.001114486 0.000163769 -0.000587411 16 16 0.001315316 0.000072275 -0.000962356 17 8 -0.000044620 -0.000648769 -0.000175320 18 1 -0.000070474 0.000005102 0.000056222 19 1 -0.000039554 0.000026290 0.000045630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315316 RMS 0.000341071 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703027 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.65448 # 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 -2.746955 -1.166280 -0.500024 2 6 0 -1.623635 -1.551575 0.136286 3 6 0 -0.709402 -0.583055 0.765027 4 6 0 -1.061306 0.855884 0.645564 5 6 0 -2.304565 1.189907 -0.068486 6 6 0 -3.097901 0.244266 -0.607721 7 1 0 0.663969 -2.055616 1.488736 8 1 0 -3.427780 -1.886033 -0.953039 9 1 0 -1.351601 -2.603163 0.224781 10 6 0 0.395119 -1.012705 1.402088 11 6 0 -0.285705 1.837722 1.137480 12 1 0 -2.549604 2.250106 -0.143340 13 1 0 -4.016064 0.493368 -1.136338 14 1 0 0.646292 1.668906 1.658132 15 8 0 1.694916 1.205730 -0.772244 16 16 0 2.124554 -0.139380 -0.742299 17 8 0 3.234191 -0.812223 -0.186317 18 1 0 -0.519495 2.887898 1.031342 19 1 0 1.073635 -0.366319 1.939899 --------------------------------------------------------------------- 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 4.047282 2.704868 2.139706 3.487742 4.665893 8 H 1.089399 2.133876 3.469738 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 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.920370 4.223752 2.776125 2.145272 3.452276 15 O 5.042891 4.409188 3.368040 3.119188 4.060957 16 S 4.984458 4.100626 3.240399 3.614751 4.673129 17 O 5.999822 4.924346 4.063188 4.682510 5.890690 18 H 4.872681 4.661457 3.486331 2.138099 2.698013 19 H 4.603267 3.454435 2.146281 2.779758 4.227019 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441294 2.492399 0.000000 10 C 4.221433 1.080487 4.574262 2.639439 0.000000 11 C 3.673319 4.022853 5.301816 4.657318 2.942528 12 H 2.130651 5.615155 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457890 4.305869 5.307579 14 H 4.602464 3.728414 6.004487 4.929162 2.705491 15 O 4.891071 4.100154 5.986125 4.978252 3.367290 16 S 5.238257 3.283715 5.824399 4.369111 2.889989 17 O 6.433439 3.310267 6.791375 4.940238 3.259379 18 H 4.040235 5.103737 5.931805 5.612013 4.023516 19 H 4.925941 1.795856 5.562495 3.718450 1.080482 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 1.080832 3.714411 5.561341 0.000000 15 O 2.822997 4.416128 5.766742 2.687167 0.000000 16 S 3.640309 5.283574 6.185695 3.349212 1.412377 17 O 4.600468 6.544615 7.427873 4.031774 2.604767 18 H 1.081108 2.430638 4.760106 1.799408 3.314547 19 H 2.710992 4.930864 6.008937 2.098607 3.195786 16 17 18 19 16 S 0.000000 17 O 1.411781 0.000000 18 H 4.393314 5.409597 0.000000 19 H 2.889657 3.063923 3.735434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426981 0.6173678 0.5509045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9713746535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114117068369E-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 0.000069552 -0.000070516 -0.000161222 2 6 0.000017119 0.000041083 -0.000002424 3 6 -0.000239633 0.000109740 0.000235892 4 6 -0.000406819 0.000077875 0.000288574 5 6 -0.000392545 -0.000060925 0.000183058 6 6 -0.000139328 -0.000111932 -0.000030620 7 1 -0.000019226 0.000021302 0.000041281 8 1 0.000028308 -0.000004293 -0.000027517 9 1 0.000014419 0.000009594 -0.000005482 10 6 -0.000321265 0.000213870 0.000439817 11 6 -0.000615453 0.000140422 0.000472225 12 1 -0.000047527 -0.000012788 0.000024733 13 1 -0.000007875 -0.000017218 -0.000009092 14 1 -0.000054842 0.000019082 0.000047542 15 8 0.001056081 0.000155613 -0.000532262 16 16 0.001222374 0.000063504 -0.000892519 17 8 -0.000060342 -0.000603357 -0.000165698 18 1 -0.000065722 0.000004580 0.000051093 19 1 -0.000037278 0.000024363 0.000042621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222374 RMS 0.000317415 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083380 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.92377 # 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 -2.745576 -1.167815 -0.503243 2 6 0 -1.623308 -1.550873 0.136179 3 6 0 -0.714062 -0.580788 0.769865 4 6 0 -1.069512 0.857495 0.651386 5 6 0 -2.312397 1.188894 -0.064737 6 6 0 -3.100966 0.241866 -0.608447 7 1 0 0.659615 -2.050648 1.498367 8 1 0 -3.422373 -1.888664 -0.960482 9 1 0 -1.348150 -2.601770 0.223314 10 6 0 0.388628 -1.008367 1.411109 11 6 0 -0.298211 1.840620 1.147168 12 1 0 -2.561047 2.248392 -0.137398 13 1 0 -4.018617 0.489102 -1.138854 14 1 0 0.633443 1.673343 1.668915 15 8 0 1.711050 1.208207 -0.780267 16 16 0 2.133500 -0.138674 -0.749261 17 8 0 3.233912 -0.821941 -0.188474 18 1 0 -0.535367 2.890258 1.043632 19 1 0 1.065244 -0.360151 1.949040 --------------------------------------------------------------------- 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 4.047365 2.705008 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921974 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186653 1.090707 13 H 2.184035 3.394807 3.963326 3.469566 2.134155 14 H 4.920185 4.223479 2.775818 2.145001 3.452277 15 O 5.058037 4.423838 3.388891 3.147086 4.086622 16 S 4.992498 4.109978 3.257578 3.635030 4.690097 17 O 5.997749 4.922330 4.069775 4.695245 5.900874 18 H 4.872966 4.661623 3.486407 2.138057 2.698325 19 H 4.603082 3.454359 2.145941 2.779164 4.226499 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441436 2.492448 0.000000 10 C 4.221251 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022778 5.301899 4.657328 2.942472 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940632 2.457864 4.305855 5.307404 14 H 4.602316 3.727986 6.004271 4.928799 2.705174 15 O 4.911093 4.113128 5.997927 4.988166 3.385872 16 S 5.250168 3.298456 5.828791 4.374314 2.910007 17 O 6.437293 3.313934 6.785281 4.932814 3.269413 18 H 4.040500 5.103657 5.932063 5.612121 4.023442 19 H 4.925492 1.795946 5.562408 3.718528 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.080825 3.714595 5.561264 0.000000 15 O 2.855185 4.443656 5.785739 2.715894 0.000000 16 S 3.664323 5.302002 6.196323 3.373596 1.411918 17 O 4.620505 6.558285 7.431099 4.054476 2.605922 18 H 1.081065 2.431091 4.760443 1.799439 3.346982 19 H 2.710240 4.930284 6.008490 2.097622 3.213398 16 17 18 19 16 S 0.000000 17 O 1.411469 0.000000 18 H 4.417210 5.431940 0.000000 19 H 2.910506 3.079827 3.734551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332962 0.6140500 0.5487858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6240713788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638571978E-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 0.000063677 -0.000066086 -0.000143326 2 6 0.000018559 0.000039284 -0.000001563 3 6 -0.000221596 0.000102768 0.000216908 4 6 -0.000379114 0.000072750 0.000266684 5 6 -0.000364847 -0.000058968 0.000165622 6 6 -0.000131112 -0.000106335 -0.000025089 7 1 -0.000017179 0.000020189 0.000037183 8 1 0.000026252 -0.000003842 -0.000024385 9 1 0.000013793 0.000009442 -0.000005069 10 6 -0.000295334 0.000201122 0.000401609 11 6 -0.000576253 0.000129176 0.000436348 12 1 -0.000044040 -0.000012322 0.000022148 13 1 -0.000007491 -0.000016329 -0.000007931 14 1 -0.000052104 0.000017761 0.000044602 15 8 0.000999862 0.000147659 -0.000482104 16 16 0.001138313 0.000057545 -0.000830843 17 8 -0.000074926 -0.000560360 -0.000157161 18 1 -0.000061240 0.000004053 0.000046482 19 1 -0.000035220 0.000022495 0.000039885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138313 RMS 0.000295806 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537382 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.19306 # 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 -2.744222 -1.169364 -0.506321 2 6 0 -1.622937 -1.550159 0.136094 3 6 0 -0.718699 -0.578507 0.774655 4 6 0 -1.077734 0.859085 0.657152 5 6 0 -2.320204 1.187841 -0.061090 6 6 0 -3.104057 0.239421 -0.609117 7 1 0 0.655420 -2.045640 1.507719 8 1 0 -3.417024 -1.891315 -0.967652 9 1 0 -1.344618 -2.600344 0.221867 10 6 0 0.382215 -1.004001 1.419990 11 6 0 -0.310753 1.843504 1.156780 12 1 0 -2.572431 2.246621 -0.131679 13 1 0 -4.021218 0.484770 -1.141271 14 1 0 0.620417 1.677801 1.679881 15 8 0 1.727421 1.210773 -0.788070 16 16 0 2.142421 -0.137960 -0.756252 17 8 0 3.233398 -0.831694 -0.190636 18 1 0 -0.551224 2.892581 1.055659 19 1 0 1.056778 -0.354004 1.958289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047441 2.705137 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781645 11 C 4.214860 3.778965 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.920023 4.223227 2.775534 2.144758 3.452288 15 O 5.073463 4.438662 3.409858 3.175098 4.112456 16 S 5.000554 4.119285 3.274716 3.655298 4.707018 17 O 5.995466 4.920054 4.076145 4.707794 5.910820 18 H 4.873235 4.661771 3.486468 2.138019 2.698621 19 H 4.602903 3.454281 2.145626 2.778611 4.226013 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442445 2.441570 2.492497 0.000000 10 C 4.221074 1.080439 4.574098 2.639273 0.000000 11 C 3.673421 4.022697 5.301981 4.657330 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940628 2.457840 4.305841 5.307233 14 H 4.602191 3.727583 6.004078 4.928458 2.704875 15 O 4.931403 4.126022 6.010034 4.998201 3.404458 16 S 5.262091 3.313002 5.833213 4.379440 2.929912 17 O 6.440943 3.317235 6.778986 4.925090 3.279184 18 H 4.040754 5.103564 5.932306 5.612211 4.023357 19 H 4.925066 1.796033 5.562316 3.718590 1.080416 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 1.080819 3.714780 5.561205 0.000000 15 O 2.887377 4.471305 5.805057 2.744877 0.000000 16 S 3.688354 5.320352 6.206970 3.398268 1.411494 17 O 4.640390 6.571693 7.434126 4.077262 2.607021 18 H 1.081024 2.431525 4.760768 1.799468 3.379355 19 H 2.709539 4.929744 6.008066 2.096700 3.231219 16 17 18 19 16 S 0.000000 17 O 1.411176 0.000000 18 H 4.441049 5.454065 0.000000 19 H 2.931558 3.095762 3.733728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240505 0.6107643 0.5466667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2806081759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055960939E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058517 -0.000061968 -0.000127614 2 6 0.000018951 0.000037268 0.000000134 3 6 -0.000205523 0.000095653 0.000200692 4 6 -0.000353093 0.000067579 0.000246726 5 6 -0.000338579 -0.000057058 0.000149650 6 6 -0.000122491 -0.000100747 -0.000021163 7 1 -0.000015530 0.000019065 0.000033775 8 1 0.000024395 -0.000003409 -0.000021641 9 1 0.000013062 0.000009222 -0.000004544 10 6 -0.000272961 0.000188298 0.000369042 11 6 -0.000538711 0.000118318 0.000402878 12 1 -0.000040745 -0.000011841 0.000019800 13 1 -0.000006983 -0.000015441 -0.000007036 14 1 -0.000049363 0.000016452 0.000041621 15 8 0.000945674 0.000140051 -0.000435981 16 16 0.001062224 0.000053892 -0.000776258 17 8 -0.000088504 -0.000519561 -0.000149765 18 1 -0.000056975 0.000003549 0.000042272 19 1 -0.000033366 0.000020678 0.000037412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062224 RMS 0.000275989 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069917 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.46235 # 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 -2.742887 -1.170926 -0.509269 2 6 0 -1.622540 -1.549442 0.136052 3 6 0 -0.723326 -0.576226 0.779422 4 6 0 -1.085960 0.860643 0.662866 5 6 0 -2.327969 1.186749 -0.057548 6 6 0 -3.107155 0.236936 -0.609752 7 1 0 0.651331 -2.040617 1.516876 8 1 0 -3.411725 -1.893982 -0.974572 9 1 0 -1.341044 -2.598897 0.220481 10 6 0 0.375846 -0.999631 1.428785 11 6 0 -0.323302 1.846359 1.166298 12 1 0 -2.583733 2.244796 -0.126184 13 1 0 -4.023833 0.480385 -1.143632 14 1 0 0.607265 1.682257 1.690966 15 8 0 1.744006 1.213428 -0.795637 16 16 0 2.151328 -0.137219 -0.763296 17 8 0 3.232634 -0.841469 -0.192811 18 1 0 -0.567027 2.894858 1.067406 19 1 0 1.048221 -0.347899 1.967675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 4.047510 2.705257 2.139616 3.487810 4.665933 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 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963321 3.469745 2.134123 14 H 4.919878 4.222992 2.775271 2.144540 3.452307 15 O 5.089142 4.453665 3.430948 3.203186 4.138414 16 S 5.008635 4.128593 3.291859 3.675554 4.723883 17 O 5.992957 4.917529 4.082304 4.720129 5.920496 18 H 4.873487 4.661902 3.486515 2.137984 2.698903 19 H 4.602730 3.454202 2.145333 2.778098 4.225557 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441695 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673477 4.022611 5.302059 4.657325 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940615 2.457819 4.305827 5.307067 14 H 4.602083 3.727202 6.003903 4.928135 2.704591 15 O 4.951955 4.138897 6.022422 5.008378 3.423090 16 S 5.274012 3.327476 5.837671 4.384556 2.949798 17 O 6.444355 3.320257 6.772476 4.917102 3.288742 18 H 4.040998 5.103462 5.932534 5.612284 4.023263 19 H 4.924663 1.796116 5.562221 3.718638 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080814 3.714963 5.561161 0.000000 15 O 2.919513 4.499024 5.824639 2.774018 0.000000 16 S 3.712372 5.338605 6.217612 3.423160 1.411100 17 O 4.660073 6.584800 7.436913 4.100045 2.608067 18 H 1.080986 2.431942 4.761080 1.799496 3.411600 19 H 2.708883 4.929239 6.007663 2.095840 3.249270 16 17 18 19 16 S 0.000000 17 O 1.410902 0.000000 18 H 4.464797 5.475921 0.000000 19 H 2.952869 3.111747 3.732959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149397 0.6075111 0.5445500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9409508287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118377137380E-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 0.000053995 -0.000058147 -0.000113834 2 6 0.000018481 0.000035066 0.000002445 3 6 -0.000191213 0.000088411 0.000186887 4 6 -0.000328631 0.000062367 0.000228400 5 6 -0.000313729 -0.000055219 0.000135035 6 6 -0.000113650 -0.000095208 -0.000018479 7 1 -0.000014227 0.000017926 0.000030966 8 1 0.000022723 -0.000002990 -0.000019236 9 1 0.000012255 0.000008937 -0.000003937 10 6 -0.000253804 0.000175460 0.000341434 11 6 -0.000502562 0.000107924 0.000371281 12 1 -0.000037639 -0.000011360 0.000017678 13 1 -0.000006385 -0.000014557 -0.000006348 14 1 -0.000046606 0.000015171 0.000038619 15 8 0.000893467 0.000132884 -0.000393164 16 16 0.000993276 0.000052140 -0.000727812 17 8 -0.000101147 -0.000480808 -0.000143526 18 1 -0.000052888 0.000003083 0.000038374 19 1 -0.000031716 0.000018920 0.000035217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993276 RMS 0.000257763 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693610 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.73164 # 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 -2.741569 -1.172501 -0.512096 2 6 0 -1.622134 -1.548730 0.136075 3 6 0 -0.727956 -0.573962 0.784196 4 6 0 -1.094179 0.862160 0.668529 5 6 0 -2.335677 1.185617 -0.054112 6 6 0 -3.110239 0.234415 -0.610372 7 1 0 0.647290 -2.035606 1.525925 8 1 0 -3.406470 -1.896658 -0.981270 9 1 0 -1.337460 -2.597442 0.219191 10 6 0 0.369485 -0.995279 1.437554 11 6 0 -0.335823 1.849173 1.175695 12 1 0 -2.594930 2.242920 -0.120911 13 1 0 -4.026432 0.475958 -1.145973 14 1 0 0.594039 1.686688 1.702102 15 8 0 1.760782 1.216177 -0.802950 16 16 0 2.160231 -0.136432 -0.770416 17 8 0 3.231607 -0.851256 -0.195008 18 1 0 -0.582732 2.897079 1.078849 19 1 0 1.039550 -0.341860 1.977234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705368 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781439 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919748 4.222772 2.775025 2.144342 3.452333 15 O 5.105051 4.468848 3.452165 3.231312 4.164453 16 S 5.016753 4.137946 3.309059 3.695800 4.740685 17 O 5.990207 4.914763 4.088260 4.732222 5.929871 18 H 4.873722 4.662017 3.486551 2.137952 2.699170 19 H 4.602564 3.454123 2.145061 2.777620 4.225129 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441812 2.492591 0.000000 10 C 4.220738 1.080400 4.573951 2.639128 0.000000 11 C 3.673536 4.022521 5.302133 4.657312 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658595 13 H 1.088403 5.940594 2.457801 4.305813 5.306904 14 H 4.601990 3.726841 6.003743 4.927828 2.704322 15 O 4.972704 4.151821 6.035067 5.018721 3.441817 16 S 5.285924 3.342011 5.842175 4.389730 2.969768 17 O 6.447497 3.323100 6.765733 4.908879 3.298142 18 H 4.041230 5.103353 5.932748 5.612342 4.023163 19 H 4.924281 1.796196 5.562125 3.718674 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080809 3.715144 5.561128 0.000000 15 O 2.951520 4.526765 5.844435 2.803205 0.000000 16 S 3.736343 5.356746 6.228231 3.448199 1.410734 17 O 4.679498 6.597572 7.439419 4.122736 2.609062 18 H 1.080949 2.432342 4.761379 1.799523 3.443640 19 H 2.708272 4.928767 6.007280 2.095038 3.267580 16 17 18 19 16 S 0.000000 17 O 1.410644 0.000000 18 H 4.488410 5.497446 0.000000 19 H 2.974510 3.127816 3.732241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059433 0.6042905 0.5424377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6050424359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609160201E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.000050024 -0.000054617 -0.000101750 2 6 0.000017327 0.000032699 0.000005189 3 6 -0.000178466 0.000081086 0.000175154 4 6 -0.000305631 0.000057114 0.000211447 5 6 -0.000290286 -0.000053472 0.000121693 6 6 -0.000104766 -0.000089756 -0.000016740 7 1 -0.000013235 0.000016770 0.000028682 8 1 0.000021221 -0.000002584 -0.000017122 9 1 0.000011399 0.000008595 -0.000003277 10 6 -0.000237577 0.000162679 0.000318195 11 6 -0.000467635 0.000098062 0.000341179 12 1 -0.000034716 -0.000010885 0.000015767 13 1 -0.000005732 -0.000013685 -0.000005818 14 1 -0.000043826 0.000013936 0.000035612 15 8 0.000843255 0.000126219 -0.000353142 16 16 0.000930812 0.000051957 -0.000684633 17 8 -0.000112948 -0.000444005 -0.000138449 18 1 -0.000048961 0.000002668 0.000034732 19 1 -0.000030257 0.000017218 0.000033281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930812 RMS 0.000240971 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416676 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.00093 # 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 -2.740264 -1.174090 -0.514815 2 6 0 -1.621737 -1.548034 0.136181 3 6 0 -0.732604 -0.571729 0.789002 4 6 0 -1.102379 0.863627 0.674139 5 6 0 -2.343314 1.184445 -0.050783 6 6 0 -3.113291 0.231863 -0.610996 7 1 0 0.643234 -2.030635 1.534959 8 1 0 -3.401254 -1.899339 -0.987770 9 1 0 -1.333899 -2.595990 0.218032 10 6 0 0.363091 -0.990972 1.446358 11 6 0 -0.348279 1.851932 1.184937 12 1 0 -2.606003 2.240994 -0.115855 13 1 0 -4.028987 0.471500 -1.148323 14 1 0 0.580799 1.691075 1.713216 15 8 0 1.777725 1.219027 -0.809983 16 16 0 2.169142 -0.135579 -0.777637 17 8 0 3.230305 -0.861046 -0.197239 18 1 0 -0.598291 2.899236 1.089949 19 1 0 1.030737 -0.335912 1.987010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705471 2.139576 3.487825 4.665917 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 3.779068 2.485679 1.343997 2.439817 12 H 3.440930 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.919629 4.222562 2.774793 2.144163 3.452362 15 O 5.121168 4.484216 3.473516 3.259437 4.190530 16 S 5.024924 4.147392 3.326367 3.716035 4.757419 17 O 5.987198 4.911764 4.094022 4.744043 5.938914 18 H 4.873942 4.662117 3.486576 2.137921 2.699423 19 H 4.602404 3.454045 2.144808 2.777176 4.224725 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441921 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639062 0.000000 11 C 3.673594 4.022429 5.302202 4.657291 2.942192 12 H 2.130520 5.615117 4.305231 5.012599 4.658502 13 H 1.088414 5.940566 2.457784 4.305800 5.306745 14 H 4.601908 3.726499 6.003594 4.927532 2.704068 15 O 4.993609 4.164868 6.047945 5.029252 3.460688 16 S 5.297819 3.356745 5.846736 4.395029 2.989928 17 O 6.450338 3.325866 6.758740 4.900453 3.307447 18 H 4.041451 5.103239 5.932946 5.612386 4.023059 19 H 4.923918 1.796273 5.562029 3.718702 1.080352 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080805 3.715322 5.561105 0.000000 15 O 2.983315 4.554482 5.864399 2.832312 0.000000 16 S 3.760226 5.374762 6.238810 3.473304 1.410393 17 O 4.698608 6.609974 7.441609 4.145242 2.610008 18 H 1.080914 2.432726 4.761664 1.799547 3.475385 19 H 2.707705 4.928323 6.006915 2.094297 3.286183 16 17 18 19 16 S 0.000000 17 O 1.410400 0.000000 18 H 4.511836 5.518579 0.000000 19 H 2.996560 3.144012 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970418 0.6011025 0.5403320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2728157727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120758483882E-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 0.000046505 -0.000051372 -0.000091122 2 6 0.000015660 0.000030208 0.000008176 3 6 -0.000167102 0.000073704 0.000165201 4 6 -0.000284000 0.000051840 0.000195629 5 6 -0.000268227 -0.000051826 0.000109518 6 6 -0.000096025 -0.000084451 -0.000015654 7 1 -0.000012517 0.000015600 0.000026855 8 1 0.000019872 -0.000002191 -0.000015264 9 1 0.000010521 0.000008206 -0.000002601 10 6 -0.000224011 0.000150034 0.000298788 11 6 -0.000433856 0.000088791 0.000312361 12 1 -0.000031975 -0.000010421 0.000014047 13 1 -0.000005051 -0.000012832 -0.000005403 14 1 -0.000041034 0.000012757 0.000032635 15 8 0.000795127 0.000120102 -0.000315583 16 16 0.000874274 0.000053027 -0.000645961 17 8 -0.000123993 -0.000409068 -0.000134518 18 1 -0.000045177 0.000002315 0.000031298 19 1 -0.000028991 0.000015576 0.000031598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874274 RMS 0.000225500 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251406 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.27021 # 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 -2.738971 -1.175694 -0.517434 2 6 0 -1.621364 -1.547364 0.136386 3 6 0 -0.737285 -0.569545 0.793869 4 6 0 -1.110544 0.865034 0.679693 5 6 0 -2.350865 1.183229 -0.047563 6 6 0 -3.116298 0.229283 -0.611634 7 1 0 0.639095 -2.025735 1.544070 8 1 0 -3.396071 -1.902021 -0.994096 9 1 0 -1.330393 -2.594556 0.217030 10 6 0 0.356621 -0.986737 1.455264 11 6 0 -0.360629 1.854625 1.193984 12 1 0 -2.616933 2.239019 -0.111015 13 1 0 -4.031475 0.467021 -1.150706 14 1 0 0.567605 1.695398 1.724226 15 8 0 1.794817 1.221984 -0.816707 16 16 0 2.178074 -0.134636 -0.784979 17 8 0 3.228711 -0.870828 -0.199519 18 1 0 -0.613646 2.901322 1.100658 19 1 0 1.021746 -0.330081 1.997057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472599 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.047678 2.705566 2.139559 3.487826 4.665899 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781232 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.919517 4.222360 2.774575 2.144000 3.452394 15 O 5.137475 4.499774 3.495006 3.287514 4.216606 16 S 5.033161 4.156975 3.343834 3.736257 4.774080 17 O 5.983915 4.908540 4.099599 4.755562 5.947597 18 H 4.874144 4.662202 3.486592 2.137893 2.699664 19 H 4.602250 3.453968 2.144573 2.776762 4.224344 6 7 8 9 10 6 C 0.000000 7 H 4.882125 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442414 2.442023 2.492681 0.000000 10 C 4.220419 1.080368 4.573817 2.638999 0.000000 11 C 3.673651 4.022338 5.302263 4.657262 2.942117 12 H 2.130499 5.615083 4.305242 5.012609 4.658406 13 H 1.088424 5.940529 2.457768 4.305787 5.306588 14 H 4.601835 3.726177 6.003452 4.927245 2.703831 15 O 5.014635 4.178115 6.061039 5.039993 3.479757 16 S 5.309695 3.371822 5.851365 4.400520 3.010392 17 O 6.452847 3.328667 6.751478 4.891849 3.316722 18 H 4.041659 5.103123 5.933127 5.612415 4.022955 19 H 4.923572 1.796346 5.561933 3.718722 1.080337 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080800 3.715497 5.561087 0.000000 15 O 3.014806 4.582128 5.884489 2.861208 0.000000 16 S 3.783975 5.392639 6.249340 3.498392 1.410075 17 O 4.717341 6.621974 7.443447 4.167469 2.610907 18 H 1.080880 2.433096 4.761935 1.799568 3.506730 19 H 2.707181 4.927902 6.006565 2.093620 3.305119 16 17 18 19 16 S 0.000000 17 O 1.410170 0.000000 18 H 4.535016 5.539250 0.000000 19 H 3.019109 3.160388 3.730952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882173 0.5979472 0.5382346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9442051073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121831156953E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043361 -0.000048412 -0.000081755 2 6 0.000013625 0.000027621 0.000011257 3 6 -0.000156939 0.000066305 0.000156776 4 6 -0.000263688 0.000046580 0.000180804 5 6 -0.000247535 -0.000050279 0.000098428 6 6 -0.000087573 -0.000079346 -0.000015016 7 1 -0.000012039 0.000014417 0.000025423 8 1 0.000018658 -0.000001814 -0.000013624 9 1 0.000009639 0.000007778 -0.000001929 10 6 -0.000212869 0.000137618 0.000282718 11 6 -0.000401207 0.000080149 0.000284694 12 1 -0.000029411 -0.000009966 0.000012501 13 1 -0.000004375 -0.000012004 -0.000005065 14 1 -0.000038245 0.000011645 0.000029720 15 8 0.000749218 0.000114547 -0.000280312 16 16 0.000823184 0.000055089 -0.000611120 17 8 -0.000134355 -0.000375952 -0.000131700 18 1 -0.000041537 0.000002030 0.000028050 19 1 -0.000027914 0.000013993 0.000030150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823184 RMS 0.000211264 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207532 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.53950 # 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 -2.737687 -1.177313 -0.519960 2 6 0 -1.621030 -1.546730 0.136706 3 6 0 -0.742013 -0.567425 0.798820 4 6 0 -1.118659 0.866372 0.685183 5 6 0 -2.358316 1.181970 -0.044452 6 6 0 -3.119246 0.226679 -0.612299 7 1 0 0.634804 -2.020938 1.553356 8 1 0 -3.390918 -1.904701 -1.000269 9 1 0 -1.326968 -2.593154 0.216210 10 6 0 0.350028 -0.982601 1.464336 11 6 0 -0.372827 1.857242 1.202790 12 1 0 -2.627699 2.236996 -0.106386 13 1 0 -4.033881 0.462531 -1.153137 14 1 0 0.554522 1.699640 1.735053 15 8 0 1.812036 1.225060 -0.823091 16 16 0 2.187037 -0.133583 -0.792464 17 8 0 3.226813 -0.880594 -0.201866 18 1 0 -0.628736 2.903331 1.110918 19 1 0 1.012537 -0.324398 2.007430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.047720 2.705653 2.139544 3.487823 4.665873 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781129 11 C 4.215323 3.779097 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 4.919409 4.222164 2.774369 2.143851 3.452427 15 O 5.153955 4.515526 3.516641 3.315497 4.242637 16 S 5.041482 4.166740 3.361509 3.756458 4.790662 17 O 5.980342 4.905095 4.105001 4.766747 5.955889 18 H 4.874329 4.662272 3.486601 2.137868 2.699891 19 H 4.602102 3.453894 2.144353 2.776377 4.223982 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442118 2.492725 0.000000 10 C 4.220264 1.080354 4.573753 2.638941 0.000000 11 C 3.673705 4.022249 5.302316 4.657225 2.942045 12 H 2.130480 5.615040 4.305251 5.012616 4.658307 13 H 1.088433 5.940483 2.457754 4.305775 5.306432 14 H 4.601766 3.725877 6.003313 4.926964 2.703613 15 O 5.035746 4.191643 6.074332 5.050964 3.499079 16 S 5.321550 3.387389 5.856076 4.406262 3.031267 17 O 6.454997 3.331621 6.743931 4.883090 3.326038 18 H 4.041854 5.103009 5.933290 5.612430 4.022853 19 H 4.923241 1.796416 5.561837 3.718737 1.080325 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080795 3.715667 5.561072 0.000000 15 O 3.045894 4.609656 5.904669 2.889752 0.000000 16 S 3.807535 5.410364 6.259813 3.523373 1.409778 17 O 4.735632 6.633536 7.444903 4.189320 2.611761 18 H 1.080848 2.433452 4.762191 1.799587 3.537563 19 H 2.706702 4.927503 6.006228 2.093012 3.324435 16 17 18 19 16 S 0.000000 17 O 1.409953 0.000000 18 H 4.557881 5.559383 0.000000 19 H 3.042247 3.177005 3.730381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794540 0.5948251 0.5361474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191603373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832970680E-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 0.000040528 -0.000045742 -0.000073464 2 6 0.000011339 0.000024971 0.000014299 3 6 -0.000147816 0.000058945 0.000149670 4 6 -0.000244637 0.000041365 0.000166848 5 6 -0.000228195 -0.000048832 0.000088336 6 6 -0.000079537 -0.000074483 -0.000014646 7 1 -0.000011772 0.000013232 0.000024332 8 1 0.000017564 -0.000001455 -0.000012173 9 1 0.000008775 0.000007324 -0.000001285 10 6 -0.000203925 0.000125516 0.000269522 11 6 -0.000369740 0.000072165 0.000258165 12 1 -0.000027019 -0.000009524 0.000011118 13 1 -0.000003724 -0.000011211 -0.000004774 14 1 -0.000035479 0.000010607 0.000026899 15 8 0.000705697 0.000109543 -0.000247271 16 16 0.000777099 0.000057910 -0.000579513 17 8 -0.000144097 -0.000344623 -0.000129947 18 1 -0.000038043 0.000001815 0.000024975 19 1 -0.000027018 0.000012475 0.000028908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777099 RMS 0.000198204 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297356 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80878 # 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 -2.736413 -1.178949 -0.522400 2 6 0 -1.620751 -1.546144 0.137152 3 6 0 -0.746803 -0.565388 0.803878 4 6 0 -1.126706 0.867630 0.690599 5 6 0 -2.365653 1.180664 -0.041453 6 6 0 -3.122125 0.224052 -0.612996 7 1 0 0.630289 -2.016276 1.562908 8 1 0 -3.385792 -1.907374 -1.006308 9 1 0 -1.323649 -2.591797 0.215588 10 6 0 0.343267 -0.978593 1.473639 11 6 0 -0.384824 1.859772 1.211306 12 1 0 -2.638283 2.234926 -0.101966 13 1 0 -4.036188 0.458039 -1.155624 14 1 0 0.541616 1.703787 1.745613 15 8 0 1.829361 1.228262 -0.829105 16 16 0 2.196042 -0.132397 -0.800106 17 8 0 3.224597 -0.890333 -0.204295 18 1 0 -0.643493 2.905256 1.120668 19 1 0 1.003070 -0.318894 2.018190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705732 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960253 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781023 11 C 4.215392 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.919301 4.221970 2.774175 2.143715 3.452460 15 O 5.170592 4.531473 3.538423 3.343335 4.268583 16 S 5.049901 4.176726 3.379435 3.776626 4.807155 17 O 5.976464 4.901435 4.110233 4.777563 5.963761 18 H 4.874496 4.662328 3.486603 2.137844 2.700107 19 H 4.601959 3.453822 2.144147 2.776019 4.223635 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768820 0.000000 9 H 3.442394 2.442207 2.492769 0.000000 10 C 4.220111 1.080341 4.573691 2.638888 0.000000 11 C 3.673754 4.022166 5.302359 4.657178 2.941980 12 H 2.130462 5.614987 4.305259 5.012620 4.658204 13 H 1.088442 5.940426 2.457741 4.305762 5.306275 14 H 4.601701 3.725602 6.003173 4.926686 2.703418 15 O 5.056911 4.205536 6.087810 5.062184 3.518709 16 S 5.333382 3.403589 5.860882 4.412313 3.052661 17 O 6.456762 3.334844 6.736085 4.874200 3.335463 18 H 4.042036 5.102899 5.933434 5.612430 4.022756 19 H 4.922922 1.796484 5.561741 3.718748 1.080315 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080790 3.715833 5.561058 0.000000 15 O 3.076474 4.637018 5.924907 2.917805 0.000000 16 S 3.830846 5.427919 6.270223 3.548151 1.409499 17 O 4.753411 6.644627 7.445948 4.210699 2.612569 18 H 1.080816 2.433795 4.762432 1.799603 3.567763 19 H 2.706269 4.927119 6.005901 2.092480 3.344179 16 17 18 19 16 S 0.000000 17 O 1.409746 0.000000 18 H 4.580356 5.578902 0.000000 19 H 3.066064 3.193926 3.729860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707388 0.5917370 0.5340720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976622697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769551799E-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 0.000037948 -0.000043344 -0.000066112 2 6 0.000008928 0.000022299 0.000017236 3 6 -0.000139606 0.000051675 0.000143688 4 6 -0.000226827 0.000036226 0.000153708 5 6 -0.000210189 -0.000047471 0.000079185 6 6 -0.000072009 -0.000069917 -0.000014422 7 1 -0.000011682 0.000012053 0.000023520 8 1 0.000016578 -0.000001118 -0.000010893 9 1 0.000007940 0.000006853 -0.000000677 10 6 -0.000196936 0.000113834 0.000258762 11 6 -0.000339529 0.000064851 0.000232810 12 1 -0.000024798 -0.000009091 0.000009879 13 1 -0.000003114 -0.000010459 -0.000004519 14 1 -0.000032757 0.000009646 0.000024194 15 8 0.000664725 0.000105043 -0.000216475 16 16 0.000735590 0.000061298 -0.000550610 17 8 -0.000153260 -0.000315063 -0.000129190 18 1 -0.000034703 0.000001665 0.000022067 19 1 -0.000026297 0.000011021 0.000027849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735590 RMS 0.000186268 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522504 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.07806 # 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 -2.735151 -1.180605 -0.524758 2 6 0 -1.620538 -1.545616 0.137733 3 6 0 -0.751667 -0.563452 0.809063 4 6 0 -1.134665 0.868799 0.695928 5 6 0 -2.372861 1.179310 -0.038567 6 6 0 -3.124926 0.221407 -0.613728 7 1 0 0.625481 -2.011783 1.572815 8 1 0 -3.380695 -1.910038 -1.012225 9 1 0 -1.320460 -2.590501 0.215177 10 6 0 0.336293 -0.974741 1.483232 11 6 0 -0.396569 1.862205 1.219480 12 1 0 -2.648662 2.232809 -0.097753 13 1 0 -4.038389 0.453554 -1.158170 14 1 0 0.528955 1.707821 1.755826 15 8 0 1.846771 1.231603 -0.834721 16 16 0 2.205094 -0.131056 -0.807915 17 8 0 3.222048 -0.900035 -0.206828 18 1 0 -0.657849 2.907094 1.129841 19 1 0 0.993302 -0.313598 2.029392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705804 2.139514 3.487808 4.665800 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 2.486405 3.780916 11 C 4.215450 3.779090 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.919192 4.221777 2.773992 2.143589 3.452492 15 O 5.187372 4.547620 3.560355 3.370976 4.294402 16 S 5.058434 4.186967 3.397649 3.796742 4.823549 17 O 5.972271 4.897565 4.115305 4.787974 5.971180 18 H 4.874644 4.662368 3.486601 2.137822 2.700310 19 H 4.601820 3.453752 2.143956 2.775687 4.223302 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442290 2.492812 0.000000 10 C 4.219959 1.080329 4.573629 2.638839 0.000000 11 C 3.673799 4.022091 5.302389 4.657122 2.941924 12 H 2.130445 5.614925 4.305266 5.012620 4.658095 13 H 1.088450 5.940358 2.457728 4.305751 5.306117 14 H 4.601636 3.725355 6.003030 4.926409 2.703251 15 O 5.078101 4.219874 6.101460 5.073669 3.538701 16 S 5.345190 3.420554 5.865796 4.418723 3.074667 17 O 6.458118 3.338454 6.727926 4.865197 3.345066 18 H 4.042204 5.102795 5.933557 5.612415 4.022667 19 H 4.922613 1.796549 5.561646 3.718757 1.080306 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 3.715995 5.561042 0.000000 15 O 3.106441 4.664167 5.945174 2.945226 0.000000 16 S 3.853839 5.445286 6.280568 3.572629 1.409239 17 O 4.770610 6.655212 7.446557 4.231510 2.613335 18 H 1.080785 2.434129 4.762657 1.799616 3.597207 19 H 2.705886 4.926748 6.005580 2.092031 3.364402 16 17 18 19 16 S 0.000000 17 O 1.409549 0.000000 18 H 4.602358 5.597725 0.000000 19 H 3.090643 3.211215 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620618 0.5886841 0.5320106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797365704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646396878E-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 0.000035592 -0.000041229 -0.000059568 2 6 0.000006470 0.000019638 0.000019986 3 6 -0.000132139 0.000044559 0.000138678 4 6 -0.000210220 0.000031219 0.000141349 5 6 -0.000193500 -0.000046196 0.000070920 6 6 -0.000065048 -0.000065669 -0.000014267 7 1 -0.000011744 0.000010893 0.000022939 8 1 0.000015685 -0.000000808 -0.000009752 9 1 0.000007145 0.000006373 -0.000000119 10 6 -0.000191669 0.000102671 0.000249994 11 6 -0.000310686 0.000058195 0.000208691 12 1 -0.000022745 -0.000008671 0.000008776 13 1 -0.000002557 -0.000009751 -0.000004284 14 1 -0.000030103 0.000008763 0.000021631 15 8 0.000626442 0.000100973 -0.000187970 16 16 0.000698220 0.000065074 -0.000523941 17 8 -0.000161879 -0.000287247 -0.000129327 18 1 -0.000031526 0.000001573 0.000019326 19 1 -0.000025739 0.000009639 0.000026937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698220 RMS 0.000175406 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889598 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.34734 # 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 -2.733902 -1.182282 -0.527037 2 6 0 -1.620403 -1.545158 0.138456 3 6 0 -0.756614 -0.561632 0.814389 4 6 0 -1.142517 0.869870 0.701156 5 6 0 -2.379924 1.177907 -0.035797 6 6 0 -3.127642 0.218744 -0.614497 7 1 0 0.620315 -2.007493 1.583155 8 1 0 -3.375628 -1.912690 -1.018033 9 1 0 -1.317419 -2.589278 0.214987 10 6 0 0.329068 -0.971075 1.493167 11 6 0 -0.408011 1.864532 1.227261 12 1 0 -2.658817 2.230647 -0.093746 13 1 0 -4.040476 0.449083 -1.160772 14 1 0 0.516604 1.711729 1.765614 15 8 0 1.864246 1.235091 -0.839914 16 16 0 2.214198 -0.129543 -0.815895 17 8 0 3.219157 -0.909687 -0.209481 18 1 0 -0.671733 2.908840 1.138372 19 1 0 0.983194 -0.308543 2.041088 --------------------------------------------------------------------- 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 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705869 2.139498 3.487796 4.665749 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344279 2.486347 3.780805 11 C 4.215496 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 3.470160 2.134054 14 H 4.919078 4.221581 2.773821 2.143473 3.452524 15 O 5.204282 4.563964 3.582435 3.398368 4.320053 16 S 5.067089 4.197490 3.416175 3.816779 4.839829 17 O 5.967751 4.893488 4.120219 4.797945 5.978120 18 H 4.874772 4.662392 3.486595 2.137801 2.700503 19 H 4.601684 3.453685 2.143776 2.775378 4.222979 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442373 2.442371 2.492856 0.000000 10 C 4.219805 1.080318 4.573569 2.638796 0.000000 11 C 3.673837 4.022026 5.302405 4.657053 2.941879 12 H 2.130430 5.614850 4.305272 5.012618 4.657979 13 H 1.088458 5.940276 2.457716 4.305739 5.305955 14 H 4.601571 3.725139 6.002880 4.926129 2.703115 15 O 5.099286 4.234735 6.115271 5.085431 3.559102 16 S 5.356969 3.438401 5.870829 4.425532 3.097363 17 O 6.459043 3.342559 6.719446 4.856101 3.354906 18 H 4.042357 5.102701 5.933657 5.612384 4.022589 19 H 4.922310 1.796612 5.561550 3.718766 1.080300 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080779 3.716153 5.561024 0.000000 15 O 3.135692 4.691056 5.965443 2.971885 0.000000 16 S 3.876442 5.462442 6.290843 3.596706 1.408996 17 O 4.787156 6.665258 7.446709 4.251660 2.614058 18 H 1.080755 2.434453 4.762867 1.799626 3.625775 19 H 2.705554 4.926383 6.005262 2.091673 3.385149 16 17 18 19 16 S 0.000000 17 O 1.409363 0.000000 18 H 4.623801 5.615771 0.000000 19 H 3.116050 3.228926 3.728973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534172 0.5856683 0.5299652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654661236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468850119E-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 0.000033434 -0.000039369 -0.000053725 2 6 0.000004045 0.000017022 0.000022526 3 6 -0.000125300 0.000037660 0.000134489 4 6 -0.000194785 0.000026378 0.000129782 5 6 -0.000178078 -0.000044992 0.000063453 6 6 -0.000058698 -0.000061772 -0.000014104 7 1 -0.000011920 0.000009771 0.000022532 8 1 0.000014878 -0.000000526 -0.000008742 9 1 0.000006400 0.000005894 0.000000387 10 6 -0.000187859 0.000092125 0.000242770 11 6 -0.000283313 0.000052176 0.000185877 12 1 -0.000020852 -0.000008259 0.000007793 13 1 -0.000002060 -0.000009094 -0.000004064 14 1 -0.000027540 0.000007960 0.000019230 15 8 0.000590973 0.000097283 -0.000161808 16 16 0.000664452 0.000069056 -0.000499035 17 8 -0.000169928 -0.000261168 -0.000130264 18 1 -0.000028525 0.000001521 0.000016759 19 1 -0.000025323 0.000008335 0.000026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664452 RMS 0.000165553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394196 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61661 # 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 -2.732669 -1.183981 -0.529238 2 6 0 -1.620355 -1.544778 0.139327 3 6 0 -0.761652 -0.559944 0.819867 4 6 0 -1.150239 0.870836 0.706268 5 6 0 -2.386829 1.176453 -0.033144 6 6 0 -3.130267 0.216066 -0.615300 7 1 0 0.614735 -2.003435 1.593992 8 1 0 -3.370596 -1.915327 -1.023737 9 1 0 -1.314544 -2.588142 0.215021 10 6 0 0.321556 -0.967617 1.503484 11 6 0 -0.419099 1.866746 1.234602 12 1 0 -2.668728 2.228442 -0.089943 13 1 0 -4.042447 0.444635 -1.163423 14 1 0 0.504626 1.715499 1.774905 15 8 0 1.881768 1.238734 -0.844666 16 16 0 2.223352 -0.127840 -0.824041 17 8 0 3.215911 -0.919276 -0.212275 18 1 0 -0.685077 2.910493 1.146201 19 1 0 0.972714 -0.303756 2.053317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.047805 2.705928 2.139481 3.487781 4.665688 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 3.675196 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 3.394325 3.963108 3.470196 2.134048 14 H 4.918958 4.221383 2.773662 2.143366 3.452553 15 O 5.221310 4.580507 3.604661 3.425465 4.345500 16 S 5.075874 4.208311 3.435026 3.836706 4.855973 17 O 5.962897 4.889208 4.124979 4.807441 5.984553 18 H 4.874879 4.662400 3.486587 2.137783 2.700686 19 H 4.601549 3.453622 2.143609 2.775092 4.222662 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768975 0.000000 9 H 3.442363 2.442449 2.492900 0.000000 10 C 4.219648 1.080307 4.573509 2.638761 0.000000 11 C 3.673868 4.021973 5.302405 4.656972 2.941850 12 H 2.130416 5.614761 4.305277 5.012614 4.657853 13 H 1.088464 5.940178 2.457705 4.305728 5.305786 14 H 4.601503 3.724960 6.002720 4.925845 2.703016 15 O 5.120445 4.250186 6.129233 5.097482 3.579951 16 S 5.368713 3.457223 5.875989 4.432770 3.120805 17 O 6.459521 3.347256 6.710638 4.846929 3.365035 18 H 4.042495 5.102618 5.933732 5.612335 4.022524 19 H 4.922010 1.796674 5.561454 3.718777 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080774 3.716308 5.561002 0.000000 15 O 3.164134 4.717641 5.985693 2.997662 0.000000 16 S 3.898581 5.479362 6.301043 3.620282 1.408768 17 O 4.802986 6.674734 7.446388 4.271065 2.614739 18 H 1.080725 2.434772 4.763061 1.799631 3.653358 19 H 2.705276 4.926022 6.004943 2.091413 3.406458 16 17 18 19 16 S 0.000000 17 O 1.409185 0.000000 18 H 4.644597 5.632966 0.000000 19 H 3.142329 3.247108 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448035 0.5826921 0.5279383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549887004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242030284E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031462 -0.000037757 -0.000048493 2 6 0.000001722 0.000014485 0.000024834 3 6 -0.000118949 0.000031045 0.000130975 4 6 -0.000180457 0.000021763 0.000118980 5 6 -0.000163905 -0.000043849 0.000056762 6 6 -0.000052952 -0.000058235 -0.000013922 7 1 -0.000012190 0.000008704 0.000022246 8 1 0.000014143 -0.000000276 -0.000007842 9 1 0.000005708 0.000005423 0.000000841 10 6 -0.000185198 0.000082298 0.000236660 11 6 -0.000257519 0.000046755 0.000164454 12 1 -0.000019118 -0.000007858 0.000006923 13 1 -0.000001626 -0.000008488 -0.000003851 14 1 -0.000025092 0.000007227 0.000016995 15 8 0.000558366 0.000093786 -0.000138018 16 16 0.000633779 0.000073142 -0.000475412 17 8 -0.000177441 -0.000236771 -0.000131902 18 1 -0.000025705 0.000001499 0.000014365 19 1 -0.000025029 0.000007109 0.000025405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633779 RMS 0.000156634 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041449 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.88588 # 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 -2.731455 -1.185706 -0.531362 2 6 0 -1.620401 -1.544486 0.140346 3 6 0 -0.766785 -0.558399 0.825501 4 6 0 -1.157812 0.871691 0.711250 5 6 0 -2.393563 1.174948 -0.030610 6 6 0 -3.132798 0.213375 -0.616135 7 1 0 0.608697 -1.999632 1.605369 8 1 0 -3.365602 -1.917948 -1.029343 9 1 0 -1.311845 -2.587103 0.215283 10 6 0 0.313735 -0.964389 1.514208 11 6 0 -0.429789 1.868840 1.241459 12 1 0 -2.678377 2.226195 -0.086342 13 1 0 -4.044300 0.440213 -1.166111 14 1 0 0.493078 1.719121 1.783641 15 8 0 1.899321 1.242537 -0.848966 16 16 0 2.232550 -0.125933 -0.832339 17 8 0 3.212305 -0.928791 -0.215228 18 1 0 -0.697823 2.912050 1.153277 19 1 0 0.961840 -0.299257 2.066101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047803 2.705980 2.139462 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215544 3.778995 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470227 2.134041 14 H 4.918827 4.221178 2.773515 2.143268 3.452582 15 O 5.238447 4.597248 3.627028 3.452226 4.370713 16 S 5.084786 4.219436 3.454196 3.856485 4.871959 17 O 5.957703 4.884728 4.129584 4.816433 5.990456 18 H 4.874963 4.662391 3.486576 2.137766 2.700860 19 H 4.601416 3.453563 2.143452 2.774827 4.222347 6 7 8 9 10 6 C 0.000000 7 H 4.881727 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442528 2.492945 0.000000 10 C 4.219487 1.080297 4.573449 2.638734 0.000000 11 C 3.673892 4.021935 5.302387 4.656876 2.941837 12 H 2.130404 5.614655 4.305282 5.012606 4.657715 13 H 1.088470 5.940062 2.457695 4.305718 5.305609 14 H 4.601431 3.724819 6.002546 4.925552 2.702958 15 O 5.141557 4.266279 6.143339 5.109830 3.601277 16 S 5.380411 3.477078 5.881278 4.440451 3.145019 17 O 6.459536 3.352619 6.701498 4.837694 3.375489 18 H 4.042619 5.102548 5.933781 5.612267 4.022474 19 H 4.921711 1.796736 5.561356 3.718792 1.080290 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 1.080767 3.716461 5.560975 0.000000 15 O 3.191690 4.743891 6.005909 3.022461 0.000000 16 S 3.920179 5.496018 6.311163 3.643259 1.408556 17 O 4.818042 6.683613 7.445581 4.289652 2.615381 18 H 1.080697 2.435087 4.763239 1.799634 3.679865 19 H 2.705053 4.925657 6.004620 2.091261 3.428355 16 17 18 19 16 S 0.000000 17 O 1.409017 0.000000 18 H 4.664664 5.649244 0.000000 19 H 3.169495 3.265787 3.728300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362238 0.5797584 0.5259324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485007103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970720617E-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 0.000029661 -0.000036371 -0.000043772 2 6 -0.000000451 0.000012056 0.000026888 3 6 -0.000112951 0.000024796 0.000127973 4 6 -0.000167168 0.000017431 0.000108946 5 6 -0.000150923 -0.000042757 0.000050773 6 6 -0.000047799 -0.000055066 -0.000013686 7 1 -0.000012513 0.000007712 0.000022025 8 1 0.000013471 -0.000000061 -0.000007034 9 1 0.000005074 0.000004965 0.000001243 10 6 -0.000183365 0.000073267 0.000231206 11 6 -0.000233395 0.000041880 0.000144468 12 1 -0.000017535 -0.000007471 0.000006151 13 1 -0.000001253 -0.000007936 -0.000003649 14 1 -0.000022775 0.000006564 0.000014931 15 8 0.000528603 0.000090403 -0.000116578 16 16 0.000605577 0.000077158 -0.000452624 17 8 -0.000184360 -0.000214024 -0.000134106 18 1 -0.000023074 0.000001484 0.000012151 19 1 -0.000024823 0.000005969 0.000024690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605577 RMS 0.000148548 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813740 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.15515 # 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 -2.730261 -1.187458 -0.533406 2 6 0 -1.620545 -1.544288 0.141514 3 6 0 -0.772011 -0.557008 0.831289 4 6 0 -1.165220 0.872431 0.716088 5 6 0 -2.400118 1.173392 -0.028195 6 6 0 -3.135233 0.210670 -0.616996 7 1 0 0.602174 -1.996102 1.617309 8 1 0 -3.360651 -1.920555 -1.034848 9 1 0 -1.309331 -2.586171 0.215770 10 6 0 0.305591 -0.961402 1.525346 11 6 0 -0.440043 1.870811 1.247801 12 1 0 -2.687754 2.223907 -0.082939 13 1 0 -4.046040 0.435822 -1.168826 14 1 0 0.482004 1.722587 1.791772 15 8 0 1.916897 1.246506 -0.852813 16 16 0 2.241778 -0.123815 -0.840767 17 8 0 3.208333 -0.938219 -0.218358 18 1 0 -0.709922 2.913511 1.159563 19 1 0 0.950562 -0.295061 2.079441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469007 1.346816 7 H 4.047790 2.706027 2.139441 3.487745 4.665526 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 3.780436 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 4.918684 4.220964 2.773380 2.143177 3.452610 15 O 5.255690 4.614186 3.649532 3.478624 4.395675 16 S 5.093818 4.230858 3.473665 3.876073 4.887762 17 O 5.952166 4.880050 4.134032 4.824895 5.995814 18 H 4.875024 4.662364 3.486563 2.137750 2.701027 19 H 4.601283 3.453508 2.143306 2.774581 4.222030 6 7 8 9 10 6 C 0.000000 7 H 4.881617 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442610 2.492992 0.000000 10 C 4.219319 1.080288 4.573390 2.638718 0.000000 11 C 3.673906 4.021911 5.302348 4.656762 2.941842 12 H 2.130394 5.614530 4.305286 5.012597 4.657563 13 H 1.088475 5.939924 2.457686 4.305708 5.305421 14 H 4.601354 3.724719 6.002354 4.925247 2.702944 15 O 5.162614 4.283049 6.157590 5.122482 3.623093 16 S 5.392050 3.497985 5.886693 4.448577 3.169994 17 O 6.459078 3.358698 6.692025 4.828405 3.386289 18 H 4.042727 5.102493 5.933801 5.612178 4.022440 19 H 4.921409 1.796798 5.561258 3.718813 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716614 5.560942 0.000000 15 O 3.218308 4.769782 6.026083 3.046211 0.000000 16 S 3.941169 5.512385 6.321192 3.665551 1.408358 17 O 4.832280 6.691877 7.444280 4.307364 2.615983 18 H 1.080669 2.435402 4.763404 1.799632 3.705232 19 H 2.704886 4.925285 6.004287 2.091221 3.450847 16 17 18 19 16 S 0.000000 17 O 1.408857 0.000000 18 H 4.683931 5.664559 0.000000 19 H 3.197527 3.284976 3.728045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276863 0.5768705 0.5239496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462395752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659241119E-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 0.000028014 -0.000035192 -0.000039473 2 6 -0.000002420 0.000009759 0.000028689 3 6 -0.000107184 0.000018986 0.000125297 4 6 -0.000154843 0.000013432 0.000099662 5 6 -0.000139055 -0.000041711 0.000045421 6 6 -0.000043214 -0.000052242 -0.000013382 7 1 -0.000012857 0.000006813 0.000021818 8 1 0.000012851 0.000000119 -0.000006305 9 1 0.000004498 0.000004528 0.000001593 10 6 -0.000181998 0.000065099 0.000225972 11 6 -0.000211004 0.000037496 0.000125939 12 1 -0.000016094 -0.000007099 0.000005470 13 1 -0.000000941 -0.000007438 -0.000003449 14 1 -0.000020602 0.000005965 0.000013035 15 8 0.000501590 0.000087024 -0.000097418 16 16 0.000579199 0.000080960 -0.000430200 17 8 -0.000190632 -0.000192880 -0.000136746 18 1 -0.000020640 0.000001457 0.000010121 19 1 -0.000024667 0.000004924 0.000023957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579199 RMS 0.000141172 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695433 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.42442 # 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 -2.729090 -1.189240 -0.535368 2 6 0 -1.620785 -1.544190 0.142829 3 6 0 -0.777326 -0.555773 0.837222 4 6 0 -1.172449 0.873055 0.720771 5 6 0 -2.406487 1.171784 -0.025898 6 6 0 -3.137574 0.207952 -0.617878 7 1 0 0.595160 -1.992851 1.629810 8 1 0 -3.355748 -1.923149 -1.040249 9 1 0 -1.307000 -2.585350 0.216480 10 6 0 0.297127 -0.958662 1.536888 11 6 0 -0.449837 1.872659 1.253605 12 1 0 -2.696851 2.221581 -0.079731 13 1 0 -4.047671 0.431460 -1.171552 14 1 0 0.471437 1.725896 1.799265 15 8 0 1.934494 1.250640 -0.856213 16 16 0 2.251020 -0.121482 -0.849294 17 8 0 3.203992 -0.947556 -0.221684 18 1 0 -0.721347 2.914880 1.165039 19 1 0 0.938886 -0.291169 2.093318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.047768 2.706071 2.139417 3.487722 4.665422 8 H 1.089140 2.133866 3.470284 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674969 2.442258 1.343987 2.486139 3.780295 11 C 4.215524 3.778862 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.918527 4.220739 2.773257 2.143093 3.452638 15 O 5.273043 4.631325 3.672169 3.504646 4.420380 16 S 5.102955 4.242556 3.493397 3.895426 4.903355 17 O 5.946282 4.875173 4.138317 4.832813 6.000617 18 H 4.875061 4.662317 3.486550 2.137736 2.701188 19 H 4.601149 3.453459 2.143169 2.774353 4.221709 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769040 0.000000 9 H 3.442338 2.442697 2.493040 0.000000 10 C 4.219143 1.080280 4.573332 2.638715 0.000000 11 C 3.673912 4.021904 5.302287 4.656630 2.941867 12 H 2.130385 5.614384 4.305290 5.012586 4.657393 13 H 1.088479 5.939763 2.457678 4.305700 5.305219 14 H 4.601271 3.724662 6.002143 4.924926 2.702976 15 O 5.183617 4.300507 6.171991 5.135444 3.645397 16 S 5.403612 3.519922 5.892225 4.457132 3.195690 17 O 6.458144 3.365513 6.682217 4.819067 3.397435 18 H 4.042822 5.102453 5.933792 5.612066 4.022423 19 H 4.921100 1.796861 5.561158 3.718843 1.080285 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 1.080754 3.716770 5.560904 0.000000 15 O 3.243960 4.795311 6.046221 3.068870 0.000000 16 S 3.961490 5.528435 6.331121 3.687083 1.408174 17 O 4.845674 6.699517 7.442483 4.324169 2.616547 18 H 1.080642 2.435720 4.763556 1.799627 3.729430 19 H 2.704777 4.924900 6.003941 2.091299 3.473923 16 17 18 19 16 S 0.000000 17 O 1.408705 0.000000 18 H 4.702339 5.678881 0.000000 19 H 3.226368 3.304660 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192032 0.5740316 0.5219920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484633417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311328076E-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 0.000026498 -0.000034200 -0.000035509 2 6 -0.000004147 0.000007617 0.000030223 3 6 -0.000101546 0.000013690 0.000122760 4 6 -0.000143383 0.000009821 0.000091087 5 6 -0.000128230 -0.000040701 0.000040635 6 6 -0.000039155 -0.000049748 -0.000012994 7 1 -0.000013182 0.000006023 0.000021575 8 1 0.000012272 0.000000263 -0.000005637 9 1 0.000003981 0.000004115 0.000001897 10 6 -0.000180714 0.000057835 0.000220541 11 6 -0.000190375 0.000033549 0.000108864 12 1 -0.000014787 -0.000006746 0.000004867 13 1 -0.000000686 -0.000006993 -0.000003251 14 1 -0.000018585 0.000005425 0.000011303 15 8 0.000477192 0.000083512 -0.000080403 16 16 0.000553976 0.000084407 -0.000407692 17 8 -0.000196206 -0.000173248 -0.000139704 18 1 -0.000018405 0.000001402 0.000008271 19 1 -0.000024517 0.000003978 0.000023169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553976 RMS 0.000134369 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674297 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69368 # 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 -2.727944 -1.191057 -0.537244 2 6 0 -1.621119 -1.544192 0.144288 3 6 0 -0.782721 -0.554695 0.843287 4 6 0 -1.179490 0.873565 0.725289 5 6 0 -2.412672 1.170124 -0.023718 6 6 0 -3.139824 0.205215 -0.618771 7 1 0 0.587665 -1.989875 1.642845 8 1 0 -3.350898 -1.925737 -1.045536 9 1 0 -1.304850 -2.584645 0.217407 10 6 0 0.288356 -0.956164 1.548803 11 6 0 -0.459157 1.874385 1.258860 12 1 0 -2.705672 2.219216 -0.076712 13 1 0 -4.049203 0.427123 -1.174274 14 1 0 0.461396 1.729051 1.806101 15 8 0 1.952126 1.254941 -0.859177 16 16 0 2.260252 -0.118934 -0.857881 17 8 0 3.199279 -0.956799 -0.225223 18 1 0 -0.732085 2.916158 1.169701 19 1 0 0.926830 -0.287574 2.107687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873041 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 4.047735 2.706110 2.139391 3.487698 4.665302 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 2.442240 1.343926 2.486092 3.780142 11 C 4.215485 3.778770 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 4.918352 4.220500 2.773145 2.143016 3.452666 15 O 5.290520 4.648674 3.694937 3.530298 4.444845 16 S 5.112177 4.254497 3.513338 3.914500 4.918711 17 O 5.940051 4.870093 4.142430 4.840178 6.004864 18 H 4.875073 4.662251 3.486536 2.137723 2.701344 19 H 4.601012 3.453415 2.143041 2.774140 4.221379 6 7 8 9 10 6 C 0.000000 7 H 4.881343 0.000000 8 H 2.183492 4.769044 0.000000 9 H 3.442332 2.442793 2.493090 0.000000 10 C 4.218957 1.080273 4.573274 2.638726 0.000000 11 C 3.673908 4.021914 5.302200 4.656476 2.941912 12 H 2.130379 5.614214 4.305295 5.012573 4.657203 13 H 1.088483 5.939577 2.457672 4.305693 5.305002 14 H 4.601181 3.724649 6.001908 4.924586 2.703058 15 O 5.204583 4.318646 6.186559 5.148723 3.668172 16 S 5.415078 3.542823 5.897860 4.466086 3.222027 17 O 6.456732 3.373048 6.672074 4.809676 3.408907 18 H 4.042902 5.102428 5.933751 5.611930 4.022424 19 H 4.920782 1.796925 5.561057 3.718883 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080747 3.716930 5.560859 0.000000 15 O 3.268651 4.820494 6.066343 3.090432 0.000000 16 S 3.981093 5.544148 6.340939 3.707794 1.408004 17 O 4.858216 6.706532 7.440190 4.340055 2.617075 18 H 1.080616 2.436046 4.763695 1.799618 3.752463 19 H 2.704725 4.924497 6.003579 2.091498 3.497552 16 17 18 19 16 S 0.000000 17 O 1.408561 0.000000 18 H 4.719847 5.692208 0.000000 19 H 3.255924 3.324809 3.727696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107909 0.5712450 0.5200611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554294616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930048976E-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 0.000025092 -0.000033364 -0.000031791 2 6 -0.000005609 0.000005643 0.000031473 3 6 -0.000095945 0.000008972 0.000120168 4 6 -0.000132694 0.000006635 0.000083150 5 6 -0.000118353 -0.000039713 0.000036337 6 6 -0.000035589 -0.000047568 -0.000012501 7 1 -0.000013452 0.000005351 0.000021252 8 1 0.000011723 0.000000368 -0.000005015 9 1 0.000003521 0.000003732 0.000002158 10 6 -0.000179132 0.000051491 0.000214549 11 6 -0.000171507 0.000029994 0.000093223 12 1 -0.000013599 -0.000006415 0.000004328 13 1 -0.000000481 -0.000006600 -0.000003050 14 1 -0.000016730 0.000004939 0.000009725 15 8 0.000455203 0.000079761 -0.000065348 16 16 0.000529280 0.000087359 -0.000384697 17 8 -0.000201025 -0.000155032 -0.000142859 18 1 -0.000016369 0.000001310 0.000006603 19 1 -0.000024334 0.000003137 0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529280 RMS 0.000128000 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025740439 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.96295 # 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 -2.726823 -1.192914 -0.539028 2 6 0 -1.621541 -1.544297 0.145884 3 6 0 -0.788183 -0.553767 0.849463 4 6 0 -1.186341 0.873966 0.729635 5 6 0 -2.418676 1.168410 -0.021653 6 6 0 -3.141991 0.202456 -0.619669 7 1 0 0.579721 -1.987159 1.656366 8 1 0 -3.346105 -1.928328 -1.050695 9 1 0 -1.302868 -2.584055 0.218545 10 6 0 0.279306 -0.953891 1.561046 11 6 0 -0.468006 1.875997 1.263565 12 1 0 -2.714226 2.216811 -0.073878 13 1 0 -4.050648 0.422799 -1.176978 14 1 0 0.451882 1.732060 1.812278 15 8 0 1.969819 1.259407 -0.861721 16 16 0 2.269449 -0.116178 -0.866485 17 8 0 3.194193 -0.965954 -0.228995 18 1 0 -0.742145 2.917353 1.173560 19 1 0 0.914430 -0.284255 2.122484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 4.047693 2.706148 2.139362 3.487670 4.665164 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215425 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 4.918158 4.220245 2.773045 2.142945 3.452695 15 O 5.308150 4.666250 3.717839 3.555604 4.469103 16 S 5.121457 4.266639 3.533423 3.933251 4.933804 17 O 5.933470 4.864803 4.146359 4.846994 6.008560 18 H 4.875059 4.662165 3.486521 2.137711 2.701498 19 H 4.600873 3.453376 2.142922 2.773940 4.221038 6 7 8 9 10 6 C 0.000000 7 H 4.881177 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442899 2.493143 0.000000 10 C 4.218759 1.080267 4.573218 2.638753 0.000000 11 C 3.673895 4.021940 5.302088 4.656299 2.941978 12 H 2.130375 5.614018 4.305301 5.012559 4.656991 13 H 1.088486 5.939365 2.457667 4.305688 5.304767 14 H 4.601084 3.724680 6.001646 4.924224 2.703190 15 O 5.225546 4.337433 6.201323 5.162330 3.691386 16 S 5.426428 3.566584 5.903580 4.475394 3.248898 17 O 6.454846 3.381258 6.661595 4.800219 3.420667 18 H 4.042969 5.102418 5.933679 5.611769 4.022442 19 H 4.920452 1.796992 5.560953 3.718935 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717096 5.560808 0.000000 15 O 3.292418 4.845368 6.086487 3.110917 0.000000 16 S 3.999941 5.559503 6.350632 3.727640 1.407848 17 O 4.869920 6.712933 7.437408 4.355037 2.617569 18 H 1.080591 2.436383 4.763824 1.799605 3.774374 19 H 2.704729 4.924072 6.003198 2.091819 3.521679 16 17 18 19 16 S 0.000000 17 O 1.408426 0.000000 18 H 4.736432 5.704559 0.000000 19 H 3.286071 3.345368 3.727599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024684 0.5685137 0.5181574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673779709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517772106E-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 0.000023761 -0.000032661 -0.000028249 2 6 -0.000006777 0.000003849 0.000032439 3 6 -0.000090320 0.000004878 0.000117323 4 6 -0.000122692 0.000003903 0.000075787 5 6 -0.000109335 -0.000038739 0.000032457 6 6 -0.000032470 -0.000045672 -0.000011892 7 1 -0.000013633 0.000004801 0.000020819 8 1 0.000011190 0.000000437 -0.000004426 9 1 0.000003117 0.000003381 0.000002375 10 6 -0.000176903 0.000046057 0.000207712 11 6 -0.000154355 0.000026795 0.000078961 12 1 -0.000012520 -0.000006105 0.000003842 13 1 -0.000000322 -0.000006256 -0.000002845 14 1 -0.000015038 0.000004505 0.000008289 15 8 0.000435394 0.000075626 -0.000052029 16 16 0.000504564 0.000089713 -0.000360883 17 8 -0.000205061 -0.000138094 -0.000146117 18 1 -0.000014530 0.000001177 0.000005112 19 1 -0.000024070 0.000002406 0.000021324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504564 RMS 0.000121931 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027900798 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.23221 # 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 -2.725729 -1.194818 -0.540712 2 6 0 -1.622039 -1.544503 0.147612 3 6 0 -0.793696 -0.552979 0.855726 4 6 0 -1.193002 0.874265 0.733802 5 6 0 -2.424509 1.166643 -0.019701 6 6 0 -3.144083 0.199665 -0.620562 7 1 0 0.571378 -1.984677 1.670307 8 1 0 -3.341372 -1.930935 -1.055708 9 1 0 -1.301039 -2.583577 0.219888 10 6 0 0.270016 -0.951823 1.573557 11 6 0 -0.476396 1.877503 1.267729 12 1 0 -2.722528 2.214363 -0.071226 13 1 0 -4.052023 0.418474 -1.179646 14 1 0 0.442884 1.734937 1.817801 15 8 0 1.987610 1.264039 -0.863860 16 16 0 2.278579 -0.113221 -0.875059 17 8 0 3.188731 -0.975032 -0.233023 18 1 0 -0.751555 2.918471 1.176643 19 1 0 0.901733 -0.281180 2.137630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.047640 2.706184 2.139330 3.487640 4.665006 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 3.779793 11 C 4.215343 3.778529 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962720 3.470307 2.134018 14 H 4.917942 4.219972 2.772955 2.142880 3.452726 15 O 5.325971 4.684074 3.740881 3.580606 4.493205 16 S 5.130764 4.278930 3.553573 3.951637 4.948609 17 O 5.926535 4.859289 4.150088 4.853271 6.011717 18 H 4.875020 4.662058 3.486506 2.137700 2.701651 19 H 4.600731 3.453344 2.142810 2.773753 4.220682 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443019 2.493200 0.000000 10 C 4.218548 1.080263 4.573163 2.638798 0.000000 11 C 3.673872 4.021981 5.301948 4.656097 2.942065 12 H 2.130373 5.613795 4.305308 5.012545 4.656755 13 H 1.088489 5.939125 2.457664 4.305685 5.304514 14 H 4.600979 3.724754 6.001355 4.923835 2.703371 15 O 5.246557 4.356820 6.216326 5.176280 3.714993 16 S 5.437640 3.591069 5.909363 4.485001 3.276171 17 O 6.452490 3.390072 6.650775 4.790677 3.432662 18 H 4.043024 5.102423 5.933573 5.611581 4.022477 19 H 4.920108 1.797061 5.560849 3.719001 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080731 3.717271 5.560751 0.000000 15 O 3.315318 4.869988 6.106707 3.130373 0.000000 16 S 4.018010 5.574483 6.360188 3.746593 1.407704 17 O 4.880816 6.718735 7.434143 4.369152 2.618031 18 H 1.080567 2.436735 4.763945 1.799589 3.795238 19 H 2.704788 4.923621 6.002794 2.092262 3.546234 16 17 18 19 16 S 0.000000 17 O 1.408299 0.000000 18 H 4.752089 5.715976 0.000000 19 H 3.316656 3.366271 3.727550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942570 0.5658403 0.5162810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5845246625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076202708E-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 0.000022477 -0.000032069 -0.000024825 2 6 -0.000007642 0.000002239 0.000033113 3 6 -0.000084631 0.000001445 0.000114068 4 6 -0.000113294 0.000001632 0.000068913 5 6 -0.000101086 -0.000037774 0.000028920 6 6 -0.000029759 -0.000044029 -0.000011158 7 1 -0.000013696 0.000004368 0.000020251 8 1 0.000010663 0.000000469 -0.000003858 9 1 0.000002765 0.000003064 0.000002556 10 6 -0.000173734 0.000041500 0.000199834 11 6 -0.000138848 0.000023932 0.000066017 12 1 -0.000011538 -0.000005820 0.000003401 13 1 -0.000000207 -0.000005959 -0.000002629 14 1 -0.000013507 0.000004118 0.000006988 15 8 0.000417508 0.000070963 -0.000040192 16 16 0.000479404 0.000091410 -0.000336036 17 8 -0.000208299 -0.000122284 -0.000149394 18 1 -0.000012881 0.000001008 0.000003792 19 1 -0.000023695 0.000001786 0.000020240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479404 RMS 0.000116052 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030173030 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.50148 # 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 -2.724663 -1.196779 -0.542285 2 6 0 -1.622603 -1.544806 0.149466 3 6 0 -0.799241 -0.552317 0.862047 4 6 0 -1.199481 0.874471 0.737784 5 6 0 -2.430186 1.164818 -0.017859 6 6 0 -3.146113 0.196831 -0.621439 7 1 0 0.562697 -1.982397 1.684590 8 1 0 -3.336705 -1.933576 -1.060551 9 1 0 -1.299342 -2.583207 0.221430 10 6 0 0.260534 -0.949928 1.586265 11 6 0 -0.484350 1.878915 1.271366 12 1 0 -2.730601 2.211869 -0.068751 13 1 0 -4.053346 0.414129 -1.182263 14 1 0 0.434380 1.737700 1.822687 15 8 0 2.005551 1.268835 -0.865607 16 16 0 2.287609 -0.110072 -0.883555 17 8 0 3.182889 -0.984051 -0.237330 18 1 0 -0.760358 2.919521 1.178984 19 1 0 0.888796 -0.278311 2.153028 --------------------------------------------------------------------- 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 2.525481 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 4.047579 2.706220 2.139295 3.487607 4.664830 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 4.917704 4.219680 2.772874 2.142821 3.452759 15 O 5.344035 4.702175 3.764072 3.605359 4.517219 16 S 5.140065 4.291312 3.573703 3.969617 4.963101 17 O 5.919241 4.853536 4.153599 4.859024 6.014351 18 H 4.874955 4.661930 3.486491 2.137689 2.701804 19 H 4.600585 3.453317 2.142705 2.773576 4.220310 6 7 8 9 10 6 C 0.000000 7 H 4.880786 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442324 2.443154 2.493259 0.000000 10 C 4.218323 1.080260 4.573109 2.638861 0.000000 11 C 3.673840 4.022039 5.301779 4.655869 2.942171 12 H 2.130374 5.613544 4.305316 5.012530 4.656493 13 H 1.088492 5.938858 2.457663 4.305684 5.304240 14 H 4.600865 3.724870 6.001035 4.923419 2.703602 15 O 5.267680 4.376738 6.231624 5.190587 3.738939 16 S 5.448691 3.616115 5.915185 4.494842 3.303695 17 O 6.449673 3.399394 6.639608 4.781021 3.444825 18 H 4.043067 5.102442 5.933434 5.611366 4.022528 19 H 4.919748 1.797132 5.560742 3.719082 1.080280 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 1.080723 3.717456 5.560688 0.000000 15 O 3.337433 4.894428 6.127074 3.148863 0.000000 16 S 4.035284 5.589074 6.369594 3.764634 1.407574 17 O 4.890949 6.723963 7.430404 4.382453 2.618463 18 H 1.080544 2.437103 4.764058 1.799570 3.815150 19 H 2.704900 4.923143 6.002367 2.092826 3.571128 16 17 18 19 16 S 0.000000 17 O 1.408180 0.000000 18 H 4.766823 5.726518 0.000000 19 H 3.347509 3.387439 3.727546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861796 0.5632275 0.5144314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070688506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606481935E-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 0.000021208 -0.000031562 -0.000021472 2 6 -0.000008198 0.000000816 0.000033491 3 6 -0.000078864 -0.000001326 0.000110283 4 6 -0.000104440 -0.000000177 0.000062448 5 6 -0.000093518 -0.000036798 0.000025668 6 6 -0.000027423 -0.000042611 -0.000010293 7 1 -0.000013620 0.000004044 0.000019539 8 1 0.000010131 0.000000463 -0.000003305 9 1 0.000002464 0.000002782 0.000002697 10 6 -0.000169420 0.000037765 0.000190832 11 6 -0.000124897 0.000021387 0.000054315 12 1 -0.000010641 -0.000005558 0.000002994 13 1 -0.000000128 -0.000005704 -0.000002404 14 1 -0.000012130 0.000003777 0.000005807 15 8 0.000401282 0.000065612 -0.000029581 16 16 0.000453526 0.000092444 -0.000310091 17 8 -0.000210739 -0.000107445 -0.000152610 18 1 -0.000011415 0.000000811 0.000002637 19 1 -0.000023179 0.000001279 0.000019045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453526 RMS 0.000110283 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032586897 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.77075 # 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 -2.723626 -1.198806 -0.543736 2 6 0 -1.623219 -1.545204 0.151439 3 6 0 -0.804797 -0.551763 0.868394 4 6 0 -1.205783 0.874594 0.741575 5 6 0 -2.435723 1.162933 -0.016127 6 6 0 -3.148094 0.193941 -0.622291 7 1 0 0.553753 -1.980278 1.699124 8 1 0 -3.332109 -1.936270 -1.065197 9 1 0 -1.297754 -2.582939 0.223164 10 6 0 0.250916 -0.948171 1.599093 11 6 0 -0.491900 1.880250 1.274493 12 1 0 -2.738470 2.209323 -0.066455 13 1 0 -4.054639 0.409739 -1.184809 14 1 0 0.426340 1.740373 1.826956 15 8 0 2.023704 1.273794 -0.866966 16 16 0 2.296505 -0.106744 -0.891923 17 8 0 3.176659 -0.993033 -0.241941 18 1 0 -0.768606 2.920514 1.180622 19 1 0 0.875685 -0.275600 2.168577 --------------------------------------------------------------------- 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 4.047509 2.706256 2.139257 3.487572 4.664635 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779381 11 C 4.215109 3.778209 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 4.917442 4.219367 2.772801 2.142767 3.452795 15 O 5.362403 4.720587 3.787420 3.629924 4.541222 16 S 5.149325 4.303720 3.593721 3.987150 4.977256 17 O 5.911581 4.847522 4.156869 4.864271 6.016478 18 H 4.874865 4.661782 3.486475 2.137679 2.701958 19 H 4.600434 3.453297 2.142606 2.773408 4.219920 6 7 8 9 10 6 C 0.000000 7 H 4.880559 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443304 2.493322 0.000000 10 C 4.218084 1.080259 4.573057 2.638943 0.000000 11 C 3.673798 4.022110 5.301581 4.655614 2.942296 12 H 2.130377 5.613266 4.305326 5.012516 4.656205 13 H 1.088494 5.938562 2.457665 4.305685 5.303945 14 H 4.600743 3.725026 6.000683 4.922974 2.703880 15 O 5.288992 4.397107 6.247282 5.205271 3.763157 16 S 5.459557 3.641542 5.921021 4.504847 3.331305 17 O 6.446400 3.409109 6.628085 4.771215 3.457079 18 H 4.043099 5.102473 5.933263 5.611124 4.022595 19 H 4.919371 1.797207 5.560635 3.719177 1.080278 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 1.080715 3.717652 5.560619 0.000000 15 O 3.358853 4.918773 6.147672 3.166462 0.000000 16 S 4.051753 5.603261 6.378837 3.781753 1.407455 17 O 4.900372 6.728642 7.426200 4.395008 2.618867 18 H 1.080522 2.437490 4.764165 1.799548 3.834227 19 H 2.705062 4.922634 6.001915 2.093505 3.596260 16 17 18 19 16 S 0.000000 17 O 1.408068 0.000000 18 H 4.780652 5.736257 0.000000 19 H 3.378446 3.408781 3.727585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782605 0.5606778 0.5126075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0352106832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109331605E-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 0.000019931 -0.000031117 -0.000018172 2 6 -0.000008443 -0.000000425 0.000033576 3 6 -0.000073034 -0.000003439 0.000105902 4 6 -0.000096081 -0.000001549 0.000056317 5 6 -0.000086554 -0.000035807 0.000022654 6 6 -0.000025427 -0.000041392 -0.000009300 7 1 -0.000013395 0.000003819 0.000018686 8 1 0.000009589 0.000000421 -0.000002765 9 1 0.000002209 0.000002536 0.000002802 10 6 -0.000163843 0.000034783 0.000180723 11 6 -0.000112393 0.000019159 0.000043776 12 1 -0.000009819 -0.000005318 0.000002616 13 1 -0.000000085 -0.000005487 -0.000002167 14 1 -0.000010899 0.000003480 0.000004741 15 8 0.000386454 0.000059402 -0.000019941 16 16 0.000426823 0.000092874 -0.000283130 17 8 -0.000212403 -0.000093416 -0.000155705 18 1 -0.000010123 0.000000597 0.000001634 19 1 -0.000022509 0.000000880 0.000017752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426823 RMS 0.000104584 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035186451 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.04002 # 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 -2.722621 -1.200911 -0.545052 2 6 0 -1.623870 -1.545691 0.153526 3 6 0 -0.810338 -0.551300 0.874735 4 6 0 -1.211919 0.874647 0.745168 5 6 0 -2.441136 1.160983 -0.014505 6 6 0 -3.150042 0.190981 -0.623105 7 1 0 0.544630 -1.978275 1.713814 8 1 0 -3.327591 -1.939039 -1.069615 9 1 0 -1.296246 -2.582765 0.225085 10 6 0 0.241224 -0.946513 1.611959 11 6 0 -0.499079 1.881522 1.277127 12 1 0 -2.746164 2.206718 -0.064339 13 1 0 -4.055925 0.405278 -1.187266 14 1 0 0.418729 1.742982 1.830626 15 8 0 2.042133 1.278914 -0.867933 16 16 0 2.305227 -0.103248 -0.900115 17 8 0 3.170034 -1.002003 -0.246886 18 1 0 -0.776359 2.921461 1.181597 19 1 0 0.862474 -0.272996 2.184166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525426 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.047432 2.706293 2.139217 3.487535 4.664421 8 H 1.089031 2.133884 3.470285 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779151 11 C 4.214958 3.778019 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 4.917157 4.219034 2.772736 2.142718 3.452834 15 O 5.381140 4.739341 3.810928 3.654365 4.565299 16 S 5.158506 4.316087 3.613529 4.004192 4.991047 17 O 5.903546 4.841223 4.159871 4.869035 6.018118 18 H 4.874752 4.661615 3.486458 2.137670 2.702115 19 H 4.600279 3.453283 2.142513 2.773248 4.219513 6 7 8 9 10 6 C 0.000000 7 H 4.880314 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443471 2.493389 0.000000 10 C 4.217830 1.080260 4.573006 2.639044 0.000000 11 C 3.673746 4.022196 5.301355 4.655333 2.942439 12 H 2.130383 5.612960 4.305339 5.012502 4.655892 13 H 1.088497 5.938240 2.457668 4.305689 5.303629 14 H 4.600612 3.725218 6.000300 4.922498 2.704202 15 O 5.310576 4.417829 6.263373 5.220347 3.787567 16 S 5.470216 3.667158 5.926845 4.514940 3.358828 17 O 6.442679 3.419093 6.616196 4.761220 3.469339 18 H 4.043123 5.102517 5.933060 5.610855 4.022675 19 H 4.918976 1.797285 5.560525 3.719288 1.080277 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 1.080707 3.717861 5.560544 0.000000 15 O 3.379671 4.943114 6.168592 3.183241 0.000000 16 S 4.067411 5.617029 6.387903 3.797946 1.407347 17 O 4.909147 6.732801 7.421539 4.406890 2.619245 18 H 1.080501 2.437898 4.764267 1.799524 3.852588 19 H 2.705272 4.922096 6.001438 2.094294 3.621510 16 17 18 19 16 S 0.000000 17 O 1.407963 0.000000 18 H 4.793596 5.745272 0.000000 19 H 3.409273 3.430204 3.727664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705254 0.5581942 0.5108084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7691783170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585222416E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018631 -0.000030711 -0.000014926 2 6 -0.000008394 -0.000001492 0.000033371 3 6 -0.000067168 -0.000004921 0.000100910 4 6 -0.000088183 -0.000002506 0.000050485 5 6 -0.000080136 -0.000034792 0.000019847 6 6 -0.000023738 -0.000040344 -0.000008196 7 1 -0.000013015 0.000003676 0.000017700 8 1 0.000009029 0.000000344 -0.000002237 9 1 0.000001997 0.000002324 0.000002873 10 6 -0.000156994 0.000032472 0.000169628 11 6 -0.000101215 0.000017239 0.000034306 12 1 -0.000009065 -0.000005099 0.000002263 13 1 -0.000000072 -0.000005306 -0.000001918 14 1 -0.000009804 0.000003226 0.000003776 15 8 0.000372776 0.000052121 -0.000011040 16 16 0.000399359 0.000092845 -0.000255370 17 8 -0.000213339 -0.000080040 -0.000158629 18 1 -0.000008991 0.000000377 0.000000773 19 1 -0.000021679 0.000000586 0.000016384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399359 RMS 0.000098952 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038034563 at pt 286 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 = 11.30929 # 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 -2.721650 -1.203106 -0.546217 2 6 0 -1.624540 -1.546264 0.155718 3 6 0 -0.815839 -0.550906 0.881034 4 6 0 -1.217897 0.874641 0.748554 5 6 0 -2.446446 1.158964 -0.012994 6 6 0 -3.151974 0.187934 -0.623869 7 1 0 0.535419 -1.976341 1.728562 8 1 0 -3.323159 -1.941908 -1.073769 9 1 0 -1.294790 -2.582676 0.227185 10 6 0 0.231524 -0.944912 1.624780 11 6 0 -0.505925 1.882752 1.279283 12 1 0 -2.753713 2.204047 -0.062407 13 1 0 -4.057230 0.400716 -1.189612 14 1 0 0.411512 1.745559 1.833716 15 8 0 2.060905 1.284191 -0.868494 16 16 0 2.313736 -0.099596 -0.908085 17 8 0 3.163002 -1.010990 -0.252193 18 1 0 -0.783682 2.922376 1.181948 19 1 0 0.849241 -0.270445 2.199684 --------------------------------------------------------------------- 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 4.047346 2.706331 2.139174 3.487496 4.664190 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 3.777810 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 2.134009 14 H 4.916850 4.218682 2.772678 2.142674 3.452877 15 O 5.400310 4.758465 3.834591 3.678739 4.589529 16 S 5.167571 4.328341 3.633024 4.020699 5.004447 17 O 5.895124 4.834611 4.162578 4.873333 6.019288 18 H 4.874616 4.661430 3.486441 2.137661 2.702275 19 H 4.600120 3.453274 2.142426 2.773096 4.219089 6 7 8 9 10 6 C 0.000000 7 H 4.880049 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442340 2.443653 2.493460 0.000000 10 C 4.217561 1.080263 4.572957 2.639163 0.000000 11 C 3.673687 4.022293 5.301102 4.655026 2.942598 12 H 2.130391 5.612628 4.305353 5.012489 4.655554 13 H 1.088499 5.937892 2.457674 4.305695 5.303294 14 H 4.600473 3.725445 5.999887 4.921995 2.704567 15 O 5.332516 4.438792 6.279968 5.235826 3.812079 16 S 5.480641 3.692762 5.932633 4.525040 3.386084 17 O 6.438515 3.429210 6.603928 4.750990 3.481516 18 H 4.043137 5.102572 5.932829 5.610562 4.022767 19 H 4.918566 1.797365 5.560414 3.719414 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080698 3.718083 5.560465 0.000000 15 O 3.399977 4.967541 6.189929 3.199266 0.000000 16 S 4.082251 5.630362 6.396778 3.813204 1.407252 17 O 4.917335 6.736467 7.416429 4.418175 2.619599 18 H 1.080482 2.438326 4.764366 1.799497 3.870355 19 H 2.705526 4.921529 6.000937 2.095187 3.646744 16 17 18 19 16 S 0.000000 17 O 1.407866 0.000000 18 H 4.805679 5.753646 0.000000 19 H 3.439791 3.451608 3.727778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630014 0.5557800 0.5090333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5092576529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034540722E-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 0.000017306 -0.000030323 -0.000011755 2 6 -0.000008068 -0.000002391 0.000032891 3 6 -0.000061311 -0.000005808 0.000095354 4 6 -0.000080727 -0.000003080 0.000044904 5 6 -0.000074214 -0.000033752 0.000017228 6 6 -0.000022326 -0.000039443 -0.000006990 7 1 -0.000012495 0.000003601 0.000016610 8 1 0.000008454 0.000000236 -0.000001725 9 1 0.000001827 0.000002146 0.000002907 10 6 -0.000148946 0.000030741 0.000157747 11 6 -0.000091252 0.000015622 0.000025819 12 1 -0.000008369 -0.000004901 0.000001932 13 1 -0.000000088 -0.000005155 -0.000001659 14 1 -0.000008834 0.000003014 0.000002901 15 8 0.000359998 0.000043590 -0.000002682 16 16 0.000371364 0.000092530 -0.000227130 17 8 -0.000213612 -0.000067178 -0.000161354 18 1 -0.000008010 0.000000162 0.000000041 19 1 -0.000020697 0.000000389 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371364 RMS 0.000093420 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041202555 at pt 286 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 = 11.57856 # 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 -2.720716 -1.205405 -0.547216 2 6 0 -1.625208 -1.546915 0.158007 3 6 0 -0.821270 -0.550559 0.887252 4 6 0 -1.223725 0.874590 0.751721 5 6 0 -2.451670 1.156872 -0.011596 6 6 0 -3.153906 0.184782 -0.624571 7 1 0 0.526215 -1.974425 1.743267 8 1 0 -3.318820 -1.944900 -1.077624 9 1 0 -1.293355 -2.582664 0.229456 10 6 0 0.221889 -0.943324 1.637468 11 6 0 -0.512472 1.883959 1.280973 12 1 0 -2.761145 2.201303 -0.060663 13 1 0 -4.058581 0.396023 -1.191825 14 1 0 0.404656 1.748134 1.836238 15 8 0 2.080083 1.289615 -0.868622 16 16 0 2.321990 -0.095799 -0.915789 17 8 0 3.155551 -1.020020 -0.257894 18 1 0 -0.790638 2.923273 1.181709 19 1 0 0.836071 -0.267891 2.215016 --------------------------------------------------------------------- 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 2.438877 2.875331 2.468930 1.346787 7 H 4.047254 2.706369 2.139129 3.487455 4.663943 8 H 1.088997 2.133893 3.470256 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778644 11 C 4.214592 3.777583 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.916523 4.218312 2.772627 2.142634 3.452923 15 O 5.419972 4.777976 3.858392 3.703094 4.613989 16 S 5.176481 4.340408 3.652102 4.036625 5.017428 17 O 5.886305 4.827654 4.164956 4.877184 6.020004 18 H 4.874460 4.661229 3.486424 2.137652 2.702439 19 H 4.599956 3.453271 2.142344 2.772951 4.218648 6 7 8 9 10 6 C 0.000000 7 H 4.879767 0.000000 8 H 2.183574 4.768919 0.000000 9 H 3.442350 2.443852 2.493534 0.000000 10 C 4.217278 1.080268 4.572909 2.639299 0.000000 11 C 3.673619 4.022402 5.300824 4.654696 2.942772 12 H 2.130402 5.612273 4.305370 5.012477 4.655192 13 H 1.088501 5.937520 2.457683 4.305705 5.302940 14 H 4.600328 3.725704 5.999447 4.921464 2.704969 15 O 5.354891 4.459869 6.297136 5.251705 3.836585 16 S 5.490808 3.718147 5.938359 4.535063 3.412893 17 O 6.433914 3.439323 6.591270 4.740478 3.493515 18 H 4.043145 5.102636 5.932571 5.610245 4.022871 19 H 4.918139 1.797448 5.560302 3.719553 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637654 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080690 3.718318 5.560382 0.000000 15 O 3.419846 4.992139 6.211776 3.214586 0.000000 16 S 4.096265 5.643242 6.405448 3.827520 1.407167 17 O 4.924998 6.739667 7.410877 4.428938 2.619930 18 H 1.080464 2.438775 4.764463 1.799468 3.887638 19 H 2.705821 4.920935 6.000414 2.096175 3.671814 16 17 18 19 16 S 0.000000 17 O 1.407776 0.000000 18 H 4.816923 5.761460 0.000000 19 H 3.469800 3.472891 3.727926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557173 0.5534394 0.5072820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2558184474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457733010E-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 0.000015972 -0.000029934 -0.000008683 2 6 -0.000007486 -0.000003132 0.000032156 3 6 -0.000055533 -0.000006153 0.000089292 4 6 -0.000073706 -0.000003309 0.000039575 5 6 -0.000068752 -0.000032682 0.000014793 6 6 -0.000021165 -0.000038660 -0.000005703 7 1 -0.000011846 0.000003578 0.000015443 8 1 0.000007865 0.000000099 -0.000001239 9 1 0.000001693 0.000001999 0.000002911 10 6 -0.000139847 0.000029506 0.000145333 11 6 -0.000082391 0.000014295 0.000018222 12 1 -0.000007729 -0.000004722 0.000001621 13 1 -0.000000125 -0.000005032 -0.000001393 14 1 -0.000007979 0.000002841 0.000002109 15 8 0.000347882 0.000033626 0.000005296 16 16 0.000343151 0.000092195 -0.000198851 17 8 -0.000213260 -0.000054755 -0.000163823 18 1 -0.000007162 -0.000000039 -0.000000578 19 1 -0.000019582 0.000000281 0.000013521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347882 RMS 0.000088045 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044761468 at pt 286 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 = 11.84783 # 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 -2.719819 -1.207819 -0.548033 2 6 0 -1.625854 -1.547640 0.160385 3 6 0 -0.826600 -0.550237 0.893352 4 6 0 -1.229408 0.874508 0.754655 5 6 0 -2.456825 1.154702 -0.010313 6 6 0 -3.155856 0.181509 -0.625197 7 1 0 0.517118 -1.972479 1.757829 8 1 0 -3.314585 -1.948040 -1.081141 9 1 0 -1.291905 -2.582718 0.231890 10 6 0 0.212392 -0.941705 1.649939 11 6 0 -0.518755 1.885166 1.282203 12 1 0 -2.768489 2.198478 -0.059112 13 1 0 -4.060005 0.391169 -1.193879 14 1 0 0.398130 1.750745 1.838196 15 8 0 2.099715 1.295172 -0.868274 16 16 0 2.329950 -0.091870 -0.923184 17 8 0 3.147669 -1.029118 -0.264019 18 1 0 -0.797288 2.924167 1.180908 19 1 0 0.823051 -0.265278 2.230050 --------------------------------------------------------------------- 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 2.873049 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047155 2.706408 2.139082 3.487413 4.663682 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778370 11 C 4.214381 3.777341 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.916177 4.217926 2.772582 2.142599 3.452973 15 O 5.440168 4.797873 3.882290 3.727454 4.638737 16 S 5.185195 4.352214 3.670655 4.051920 5.029959 17 O 5.877075 4.820322 4.166971 4.880604 6.020282 18 H 4.874287 4.661013 3.486406 2.137644 2.702605 19 H 4.599788 3.453273 2.142267 2.772813 4.218193 6 7 8 9 10 6 C 0.000000 7 H 4.879469 0.000000 8 H 2.183589 4.768888 0.000000 9 H 3.442363 2.444064 2.493612 0.000000 10 C 4.216983 1.080275 4.572863 2.639450 0.000000 11 C 3.673544 4.022522 5.300522 4.654344 2.942959 12 H 2.130415 5.611895 4.305389 5.012467 4.654810 13 H 1.088504 5.937126 2.457694 4.305717 5.302568 14 H 4.600176 3.725991 5.998982 4.920908 2.705406 15 O 5.377765 4.480912 6.314933 5.267967 3.860959 16 S 5.500691 3.743111 5.943996 4.544926 3.439074 17 O 6.428880 3.449290 6.578209 4.729632 3.505243 18 H 4.043146 5.102710 5.932289 5.609908 4.022985 19 H 4.917698 1.797533 5.560189 3.719706 1.080271 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 1.080683 3.718564 5.560296 0.000000 15 O 3.439335 5.016982 6.234211 3.229229 0.000000 16 S 4.109443 5.655651 6.413901 3.840882 1.407092 17 O 4.932192 6.742424 7.404891 4.439246 2.620240 18 H 1.080446 2.439243 4.764558 1.799437 3.904535 19 H 2.706153 4.920316 5.999870 2.097249 3.696551 16 17 18 19 16 S 0.000000 17 O 1.407692 0.000000 18 H 4.827349 5.768792 0.000000 19 H 3.499100 3.493949 3.728104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487036 0.5511775 0.5055547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0093427124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855412153E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014644 -0.000029523 -0.000005760 2 6 -0.000006670 -0.000003717 0.000031192 3 6 -0.000049897 -0.000006027 0.000082862 4 6 -0.000067113 -0.000003237 0.000034492 5 6 -0.000063728 -0.000031591 0.000012549 6 6 -0.000020215 -0.000037979 -0.000004368 7 1 -0.000011086 0.000003600 0.000014221 8 1 0.000007266 -0.000000061 -0.000000784 9 1 0.000001591 0.000001887 0.000002883 10 6 -0.000129924 0.000028692 0.000132675 11 6 -0.000074525 0.000013247 0.000011418 12 1 -0.000007144 -0.000004562 0.000001338 13 1 -0.000000182 -0.000004934 -0.000001119 14 1 -0.000007227 0.000002703 0.000001392 15 8 0.000336214 0.000022088 0.000013016 16 16 0.000315191 0.000092018 -0.000170939 17 8 -0.000212403 -0.000042634 -0.000166053 18 1 -0.000006438 -0.000000217 -0.000001099 19 1 -0.000018354 0.000000246 0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336214 RMS 0.000082911 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048831676 at pt 381 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.11709 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -2.766616 -1.137225 -0.432197 2 6 0 -1.612211 -1.553242 0.144107 3 6 0 -0.632349 -0.604033 0.661500 4 6 0 -0.931655 0.813397 0.528723 5 6 0 -2.175158 1.198077 -0.124474 6 6 0 -3.057746 0.272200 -0.573672 7 1 0 0.849646 -2.091371 1.130056 8 1 0 -3.505175 -1.847562 -0.804386 9 1 0 -1.384302 -2.612419 0.255829 10 6 0 0.594623 -1.039243 1.109675 11 6 0 0.011721 1.761286 0.853733 12 1 0 -2.372696 2.265534 -0.228722 13 1 0 -3.994839 0.555432 -1.047496 14 1 0 0.818485 1.591734 1.558791 15 8 0 1.399341 1.190542 -0.523196 16 16 0 1.930290 -0.169353 -0.579488 17 8 0 3.206406 -0.647316 -0.148226 18 1 0 -0.093519 2.799009 0.557711 19 1 0 1.197592 -0.470730 1.810936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355673 0.000000 3 C 2.456738 1.459049 0.000000 4 C 2.845238 2.492402 1.454758 0.000000 5 C 2.428611 2.821134 2.499122 1.456346 0.000000 6 C 1.446116 2.436600 2.859368 2.455287 1.355724 7 H 4.053194 2.705997 2.151286 3.460103 4.641525 8 H 1.090217 2.137657 3.456634 3.934577 3.392218 9 H 2.135502 1.089165 2.182571 3.466349 3.910238 10 C 3.699310 2.463053 1.376855 2.469677 3.768343 11 C 4.215938 3.758566 2.458965 1.376256 2.461002 12 H 3.431522 3.911571 3.472134 2.181519 1.090575 13 H 2.179957 3.397549 3.946057 3.454578 2.139206 14 H 4.925871 4.219063 2.780547 2.174820 3.456913 15 O 4.773047 4.128328 2.958338 2.585016 3.596676 16 S 4.797854 3.871441 2.880299 3.222524 4.351047 17 O 5.999804 4.911745 3.923465 4.440213 5.689224 18 H 4.859970 4.628130 3.446999 2.155451 2.713224 19 H 4.603347 3.441677 2.165100 2.797632 4.231568 6 7 8 9 10 6 C 0.000000 7 H 4.874103 0.000000 8 H 2.178718 4.771371 0.000000 9 H 3.436497 2.454850 2.491419 0.000000 10 C 4.230052 1.082786 4.596233 2.668347 0.000000 11 C 3.698174 3.952397 5.304875 4.629866 2.871976 12 H 2.135805 5.586805 4.304818 5.000614 4.638733 13 H 1.087599 5.934335 2.464397 4.306836 5.315970 14 H 4.616681 3.708106 6.008944 4.921878 2.678407 15 O 4.550992 3.715691 5.776108 4.776825 2.878503 16 S 5.007546 2.790069 5.693088 4.201529 2.322496 17 O 6.345559 3.045261 6.849560 5.009939 2.925292 18 H 4.056037 5.013278 5.923288 5.571428 3.938323 19 H 4.934187 1.791966 5.554421 3.697481 1.085609 11 12 13 14 15 11 C 0.000000 12 H 2.666725 0.000000 13 H 4.595789 2.495233 0.000000 14 H 1.084769 3.719254 5.570884 0.000000 15 O 2.036459 3.933267 5.456686 2.198412 0.000000 16 S 3.076100 4.956552 5.987612 2.984925 1.460955 17 O 4.124475 6.294248 7.356169 3.691804 2.604575 18 H 1.084239 2.469357 4.778141 1.814229 2.446253 19 H 2.702669 4.939059 6.015395 2.112121 2.872055 16 17 18 19 16 S 0.000000 17 O 1.429303 0.000000 18 H 3.768315 4.823381 0.000000 19 H 2.518294 2.811554 3.732122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253417 0.6934928 0.5933489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6688958949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.021078 -0.003764 -0.017995 Rot= 0.999996 -0.000245 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392468367136E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161194 0.000281735 0.000022027 2 6 0.000268642 0.000150903 0.000261337 3 6 -0.000450412 0.000342377 -0.000529723 4 6 -0.000241420 -0.000756917 -0.000501969 5 6 0.000483414 -0.000001679 0.000213149 6 6 -0.000016340 -0.000254296 0.000087360 7 1 0.000046982 0.000019815 -0.000086997 8 1 0.000005420 0.000003571 0.000008911 9 1 0.000003899 0.000009000 0.000009916 10 6 0.001705377 0.000534666 -0.001637678 11 6 0.002614667 -0.000545430 -0.001920080 12 1 0.000025676 -0.000005484 0.000005947 13 1 0.000006143 0.000011805 0.000018407 14 1 -0.000187102 0.000057367 0.000054540 15 8 -0.002294360 0.001047130 0.002081447 16 16 -0.001716653 -0.001081363 0.001859733 17 8 -0.000128937 0.000378172 0.000183582 18 1 0.000153239 -0.000074835 -0.000172914 19 1 -0.000117040 -0.000116537 0.000043004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614667 RMS 0.000810066 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 = 0.000004052 at pt 40 Maximum DWI gradient std dev = 0.073215624 at pt 41 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -2.767202 -1.135801 -0.431797 2 6 0 -1.611152 -1.552115 0.145558 3 6 0 -0.633481 -0.602326 0.658336 4 6 0 -0.931335 0.809626 0.525518 5 6 0 -2.172492 1.197593 -0.123305 6 6 0 -3.057611 0.271210 -0.572871 7 1 0 0.855477 -2.088217 1.119303 8 1 0 -3.504686 -1.847520 -0.803643 9 1 0 -1.383847 -2.611337 0.256998 10 6 0 0.605531 -1.034698 1.096153 11 6 0 0.029148 1.755633 0.838067 12 1 0 -2.370371 2.264896 -0.227629 13 1 0 -3.994417 0.556657 -1.045767 14 1 0 0.814871 1.591082 1.568613 15 8 0 1.386450 1.195062 -0.510764 16 16 0 1.924861 -0.171652 -0.573974 17 8 0 3.205817 -0.645254 -0.147147 18 1 0 -0.075571 2.792180 0.535952 19 1 0 1.193212 -0.474696 1.817424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357611 0.000000 3 C 2.454740 1.456324 0.000000 4 C 2.841046 2.486834 1.449126 0.000000 5 C 2.427669 2.819270 2.493838 1.453258 0.000000 6 C 1.443579 2.435754 2.855756 2.453038 1.357840 7 H 4.054233 2.705521 2.153453 3.455832 4.637803 8 H 1.090273 2.138625 3.454230 3.930550 3.392685 9 H 2.136660 1.089053 2.181798 3.461193 3.908265 10 C 3.704076 2.466786 1.383394 2.467612 3.766644 11 C 4.218118 3.756508 2.455882 1.383887 2.466346 12 H 3.429854 3.909636 3.467374 2.180795 1.090493 13 H 2.178860 3.397959 3.942474 3.451869 2.140361 14 H 4.926335 4.217862 2.781613 2.178981 3.455685 15 O 4.763610 4.118659 2.945763 2.567989 3.579972 16 S 4.792207 3.863520 2.872139 3.213977 4.343528 17 O 5.999884 4.910322 3.923118 4.436798 5.685320 18 H 4.859059 4.624210 3.442226 2.159389 2.715585 19 H 4.602275 3.438085 2.167160 2.798608 4.229769 6 7 8 9 10 6 C 0.000000 7 H 4.872638 0.000000 8 H 2.177647 4.771444 0.000000 9 H 3.435003 2.455971 2.491252 0.000000 10 C 4.231978 1.083011 4.600412 2.673499 0.000000 11 C 3.704367 3.941713 5.307156 4.626513 2.860904 12 H 2.136884 5.583002 4.304698 4.998574 4.636346 13 H 1.087528 5.933326 2.465467 4.306792 5.317871 14 H 4.617806 3.706855 6.009173 4.920875 2.676147 15 O 4.539497 3.703913 5.767694 4.769976 2.857244 16 S 5.002115 2.772001 5.686938 4.194058 2.296694 17 O 6.344420 3.034821 6.848889 5.009374 2.908427 18 H 4.059229 5.002543 5.922851 5.566632 3.927177 19 H 4.933496 1.790221 5.552016 3.693426 1.085911 11 12 13 14 15 11 C 0.000000 12 H 2.674462 0.000000 13 H 4.601679 2.494986 0.000000 14 H 1.085420 3.718370 5.570841 0.000000 15 O 1.993954 3.916428 5.444953 2.192565 0.000000 16 S 3.049921 4.950327 5.982547 2.988309 1.470303 17 O 4.101967 6.290415 7.354962 3.696167 2.613250 18 H 1.084744 2.475316 4.780873 1.817117 2.404976 19 H 2.699732 4.938292 6.014403 2.114826 2.871566 16 17 18 19 16 S 0.000000 17 O 1.430849 0.000000 18 H 3.744058 4.801051 0.000000 19 H 2.519114 2.817660 3.731550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385025 0.6958819 0.5946029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9857404728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000205 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464599243884E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-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 -0.000318760 0.000586949 0.000061275 2 6 0.000514433 0.000378557 0.000575415 3 6 -0.000804326 0.000663282 -0.001173762 4 6 -0.000320023 -0.001530618 -0.001145932 5 6 0.001005616 -0.000077080 0.000500117 6 6 -0.000019550 -0.000514975 0.000222868 7 1 0.000134655 0.000072654 -0.000246046 8 1 0.000016145 0.000003564 0.000015994 9 1 0.000011901 0.000025564 0.000026092 10 6 0.003895054 0.001433854 -0.004119398 11 6 0.006163516 -0.001626464 -0.004918198 12 1 0.000060147 -0.000016188 0.000024319 13 1 0.000012200 0.000030976 0.000040137 14 1 -0.000297449 0.000064472 0.000184582 15 8 -0.005697153 0.002450898 0.005292288 16 16 -0.004321368 -0.002407348 0.004565474 17 8 -0.000241830 0.000822248 0.000459707 18 1 0.000426125 -0.000160618 -0.000503234 19 1 -0.000219332 -0.000199728 0.000138303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163516 RMS 0.001971435 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 = 0.000005275 at pt 68 Maximum DWI gradient std dev = 0.038459022 at pt 20 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 -2.767976 -1.134221 -0.431553 2 6 0 -1.609964 -1.550943 0.147143 3 6 0 -0.635263 -0.600501 0.655046 4 6 0 -0.931666 0.805516 0.522274 5 6 0 -2.169838 1.197157 -0.121869 6 6 0 -3.057603 0.269896 -0.572167 7 1 0 0.860319 -2.085272 1.110213 8 1 0 -3.504062 -1.847565 -0.803206 9 1 0 -1.383338 -2.610257 0.257922 10 6 0 0.616661 -1.030106 1.083241 11 6 0 0.047162 1.750145 0.822488 12 1 0 -2.368233 2.264222 -0.226642 13 1 0 -3.993907 0.557823 -1.044428 14 1 0 0.809634 1.591588 1.579510 15 8 0 1.373336 1.200662 -0.498511 16 16 0 1.919861 -0.174294 -0.568811 17 8 0 3.205482 -0.643562 -0.146053 18 1 0 -0.059612 2.786041 0.516638 19 1 0 1.187443 -0.479483 1.825383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359977 0.000000 3 C 2.452349 1.453047 0.000000 4 C 2.836265 2.480668 1.443042 0.000000 5 C 2.426725 2.817424 2.487990 1.449611 0.000000 6 C 1.440555 2.434855 2.851556 2.450367 1.360407 7 H 4.055374 2.704683 2.156035 3.451600 4.634028 8 H 1.090325 2.139803 3.451330 3.925934 3.393332 9 H 2.138056 1.088934 2.180926 3.455633 3.906306 10 C 3.709610 2.470913 1.391123 2.466072 3.765311 11 C 4.221041 3.754909 2.453422 1.393039 2.472387 12 H 3.428002 3.907706 3.462253 2.180004 1.090397 13 H 2.177507 3.398517 3.938327 3.448656 2.141750 14 H 4.926834 4.216827 2.783454 2.183525 3.453624 15 O 4.754643 4.109535 2.934170 2.551701 3.563139 16 S 4.787078 3.855829 2.864985 3.206510 4.336621 17 O 6.000371 4.908954 3.923638 4.434240 5.681804 18 H 4.858266 4.620557 3.437906 2.164021 2.717590 19 H 4.600845 3.433657 2.169468 2.799989 4.227794 6 7 8 9 10 6 C 0.000000 7 H 4.871071 0.000000 8 H 2.176314 4.771321 0.000000 9 H 3.433292 2.456828 2.491017 0.000000 10 C 4.234453 1.083269 4.605136 2.679183 0.000000 11 C 3.711572 3.931213 5.310140 4.623653 2.849933 12 H 2.138213 5.579321 4.304570 4.996535 4.634434 13 H 1.087474 5.932280 2.466582 4.306730 5.320323 14 H 4.618669 3.707035 6.009416 4.920489 2.675220 15 O 4.528242 3.694393 5.759648 4.763879 2.837397 16 S 4.997246 2.755647 5.680997 4.186708 2.271568 17 O 6.343675 3.025974 6.848318 5.008827 2.891812 18 H 4.062565 4.992825 5.922544 5.562303 3.916805 19 H 4.932568 1.788027 5.548996 3.688637 1.086164 11 12 13 14 15 11 C 0.000000 12 H 2.683110 0.000000 13 H 4.608389 2.494672 0.000000 14 H 1.086087 3.716646 5.570254 0.000000 15 O 1.950823 3.899284 5.433100 2.188322 0.000000 16 S 3.024266 4.944815 5.977865 2.994366 1.481261 17 O 4.079570 6.287130 7.354020 3.703181 2.623385 18 H 1.085369 2.480824 4.783363 1.819891 2.365860 19 H 2.697643 4.937768 6.013170 2.119558 2.873661 16 17 18 19 16 S 0.000000 17 O 1.432396 0.000000 18 H 3.722915 4.781441 0.000000 19 H 2.522249 2.825945 3.732506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508367 0.6981001 0.5957314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2739940875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610910056065E-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=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-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 -0.000592046 0.001039449 0.000069396 2 6 0.000864679 0.000709708 0.001041538 3 6 -0.001426511 0.001084633 -0.002072337 4 6 -0.000580804 -0.002607425 -0.002016637 5 6 0.001681014 -0.000182051 0.000982550 6 6 -0.000063029 -0.000964190 0.000376985 7 1 0.000221876 0.000136579 -0.000414131 8 1 0.000035747 0.000000413 0.000016116 9 1 0.000025179 0.000049302 0.000039406 10 6 0.006863394 0.002705844 -0.007318515 11 6 0.011146017 -0.003104856 -0.009047598 12 1 0.000103059 -0.000032976 0.000044992 13 1 0.000024864 0.000056074 0.000055722 14 1 -0.000466231 0.000104700 0.000414544 15 8 -0.010458990 0.004926297 0.009607733 16 16 -0.007491866 -0.004558507 0.007894387 17 8 -0.000234194 0.001238843 0.000861486 18 1 0.000733344 -0.000277913 -0.000869251 19 1 -0.000385502 -0.000323924 0.000333615 ------------------------------------------------------------------- Cartesian Forces: Max 0.011146017 RMS 0.003556640 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016202597 at pt 11 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 = 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 -2.768926 -1.132516 -0.431435 2 6 0 -1.608655 -1.549751 0.148846 3 6 0 -0.637547 -0.598716 0.651640 4 6 0 -0.932530 0.801253 0.518964 5 6 0 -2.167196 1.196788 -0.120202 6 6 0 -3.057704 0.268304 -0.571539 7 1 0 0.864481 -2.082517 1.102313 8 1 0 -3.503330 -1.847683 -0.803015 9 1 0 -1.382815 -2.609220 0.258626 10 6 0 0.627905 -1.025528 1.070937 11 6 0 0.065630 1.744808 0.807011 12 1 0 -2.366259 2.263541 -0.225763 13 1 0 -3.993321 0.558948 -1.043437 14 1 0 0.803081 1.593096 1.590804 15 8 0 1.360081 1.207176 -0.486403 16 16 0 1.915222 -0.177228 -0.563953 17 8 0 3.205344 -0.642155 -0.144941 18 1 0 -0.045351 2.780539 0.499514 19 1 0 1.180639 -0.484874 1.834192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362733 0.000000 3 C 2.449647 1.449249 0.000000 4 C 2.831090 2.474137 1.436847 0.000000 5 C 2.425820 2.815641 2.481814 1.445470 0.000000 6 C 1.437121 2.433931 2.846937 2.447366 1.363376 7 H 4.056665 2.703579 2.158902 3.447560 4.630275 8 H 1.090360 2.141167 3.447993 3.920906 3.394156 9 H 2.139659 1.088820 2.179911 3.449906 3.904416 10 C 3.715782 2.475331 1.399767 2.465108 3.764318 11 C 4.224624 3.753736 2.451673 1.403421 2.479024 12 H 3.426025 3.905829 3.456993 2.179102 1.090289 13 H 2.175946 3.399233 3.933789 3.445034 2.143347 14 H 4.927235 4.215828 2.785943 2.188195 3.450673 15 O 4.746143 4.100925 2.923509 2.536060 3.546250 16 S 4.782404 3.848327 2.858662 3.199973 4.330239 17 O 6.001203 4.907610 3.924824 4.432403 5.678601 18 H 4.857626 4.617175 3.434123 2.169111 2.719291 19 H 4.599084 3.428486 2.171909 2.801683 4.225594 6 7 8 9 10 6 C 0.000000 7 H 4.869463 0.000000 8 H 2.174756 4.771079 0.000000 9 H 3.431409 2.457552 2.490703 0.000000 10 C 4.237387 1.083595 4.610287 2.685317 0.000000 11 C 3.719635 3.920941 5.313723 4.621285 2.839114 12 H 2.139774 5.575813 4.304453 4.994556 4.632972 13 H 1.087447 5.931258 2.467745 4.306669 5.323239 14 H 4.619141 3.708440 6.009535 4.920599 2.675470 15 O 4.517251 3.686694 5.751971 4.758510 2.818928 16 S 4.992850 2.740552 5.675234 4.179506 2.247145 17 O 6.343240 3.018266 6.847822 5.008335 2.875504 18 H 4.066049 4.984022 5.922385 5.558448 3.907166 19 H 4.931366 1.785515 5.545420 3.683280 1.086452 11 12 13 14 15 11 C 0.000000 12 H 2.692544 0.000000 13 H 4.615789 2.494306 0.000000 14 H 1.086822 3.714045 5.569036 0.000000 15 O 1.907242 3.881939 5.421199 2.184943 0.000000 16 S 2.999125 4.939920 5.973504 3.002313 1.493576 17 O 4.057290 6.284295 7.353280 3.712146 2.634695 18 H 1.086099 2.485946 4.785670 1.822298 2.328679 19 H 2.696262 4.937377 6.011670 2.125970 2.877567 16 17 18 19 16 S 0.000000 17 O 1.433926 0.000000 18 H 3.704483 4.764155 0.000000 19 H 2.526926 2.835689 3.734614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623842 0.7001701 0.5967449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5384244892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852713511335E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-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=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996920 0.001634081 0.000043084 2 6 0.001324803 0.001103139 0.001654353 3 6 -0.002309987 0.001481692 -0.003217340 4 6 -0.001054881 -0.003866174 -0.003122717 5 6 0.002480950 -0.000269933 0.001657299 6 6 -0.000151966 -0.001615210 0.000547261 7 1 0.000307207 0.000203917 -0.000583254 8 1 0.000063391 -0.000006470 0.000008756 9 1 0.000040370 0.000075526 0.000046772 10 6 0.010467411 0.004225720 -0.010965527 11 6 0.017369665 -0.004869585 -0.014081060 12 1 0.000150462 -0.000053059 0.000063866 13 1 0.000044304 0.000086306 0.000062515 14 1 -0.000708915 0.000194764 0.000708021 15 8 -0.016351736 0.008550037 0.014804086 16 16 -0.010991961 -0.007597485 0.011624416 17 8 -0.000104853 0.001617877 0.001371777 18 1 0.001038391 -0.000401353 -0.001224401 19 1 -0.000615732 -0.000493788 0.000602090 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369665 RMS 0.005492355 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 = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008369164 at pt 15 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # 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 -2.770021 -1.130734 -0.431401 2 6 0 -1.607258 -1.548570 0.150641 3 6 0 -0.640099 -0.597139 0.648138 4 6 0 -0.933722 0.797070 0.515568 5 6 0 -2.164580 1.196498 -0.118356 6 6 0 -3.057885 0.266510 -0.570953 7 1 0 0.868256 -2.079924 1.095107 8 1 0 -3.502514 -1.847861 -0.803002 9 1 0 -1.382318 -2.608256 0.259145 10 6 0 0.639139 -1.020994 1.059154 11 6 0 0.084406 1.739540 0.791585 12 1 0 -2.364413 2.262880 -0.224989 13 1 0 -3.992670 0.560055 -1.042727 14 1 0 0.795491 1.595464 1.601897 15 8 0 1.346731 1.214457 -0.474381 16 16 0 1.910841 -0.180412 -0.559324 17 8 0 3.205356 -0.640936 -0.143808 18 1 0 -0.032479 2.775556 0.484253 19 1 0 1.173155 -0.490688 1.843281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365789 0.000000 3 C 2.446772 1.445033 0.000000 4 C 2.825805 2.467559 1.430946 0.000000 5 C 2.424987 2.813958 2.475619 1.440977 0.000000 6 C 1.433399 2.433009 2.842140 2.444195 1.366643 7 H 4.058109 2.702318 2.161844 3.443847 4.626611 8 H 1.090368 2.142663 3.444347 3.915734 3.395132 9 H 2.141412 1.088717 2.178714 3.444304 3.902639 10 C 3.722387 2.479925 1.408914 2.464698 3.763594 11 C 4.228702 3.752892 2.450623 1.414574 2.486127 12 H 3.423994 3.904040 3.451857 2.178049 1.090172 13 H 2.174249 3.400091 3.929103 3.441165 2.145095 14 H 4.927406 4.214771 2.788921 2.192652 3.446805 15 O 4.738081 4.092801 2.913661 2.520849 3.529360 16 S 4.778069 3.840953 2.852880 3.194120 4.324279 17 O 6.002312 4.906297 3.926401 4.431096 5.675652 18 H 4.857125 4.614032 3.430908 2.174311 2.720739 19 H 4.597007 3.422694 2.174302 2.803582 4.223162 6 7 8 9 10 6 C 0.000000 7 H 4.867863 0.000000 8 H 2.173040 4.770775 0.000000 9 H 3.429412 2.458262 2.490298 0.000000 10 C 4.240625 1.084029 4.615693 2.691784 0.000000 11 C 3.728313 3.910864 5.317720 4.619318 2.828404 12 H 2.141515 5.572499 4.304365 4.992680 4.631865 13 H 1.087457 5.930297 2.468963 4.306623 5.326469 14 H 4.619080 3.710877 6.009398 4.921087 2.676727 15 O 4.506503 3.680378 5.744646 4.753830 2.801724 16 S 4.988798 2.726220 5.669583 4.172435 2.223348 17 O 6.343036 3.011252 6.847388 5.007941 2.859551 18 H 4.069626 4.975957 5.922343 5.555013 3.898124 19 H 4.929866 1.782806 5.541354 3.677502 1.086855 11 12 13 14 15 11 C 0.000000 12 H 2.702595 0.000000 13 H 4.623681 2.493898 0.000000 14 H 1.087660 3.710519 5.567099 0.000000 15 O 1.863289 3.864450 5.409293 2.181733 0.000000 16 S 2.974397 4.935509 5.969372 3.011415 1.507016 17 O 4.035091 6.281804 7.352687 3.722422 2.646932 18 H 1.086942 2.490739 4.787820 1.824083 2.293082 19 H 2.695433 4.937030 6.009896 2.133759 2.882569 16 17 18 19 16 S 0.000000 17 O 1.435446 0.000000 18 H 3.688264 4.748731 0.000000 19 H 2.532383 2.846215 3.737494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732442 0.7021280 0.5976609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7855128232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120323307380E-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=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001484153 0.002272288 0.000005708 2 6 0.001830343 0.001482955 0.002336643 3 6 -0.003213304 0.001655663 -0.004488265 4 6 -0.001581796 -0.004980046 -0.004380292 5 6 0.003294555 -0.000306117 0.002438731 6 6 -0.000269563 -0.002361577 0.000735506 7 1 0.000398867 0.000268994 -0.000759833 8 1 0.000094898 -0.000016766 -0.000003463 9 1 0.000051857 0.000097636 0.000047923 10 6 0.014201712 0.005785522 -0.014620194 11 6 0.024059106 -0.006770718 -0.019467646 12 1 0.000196199 -0.000071597 0.000079086 13 1 0.000068905 0.000119320 0.000061238 14 1 -0.000991919 0.000325399 0.000980947 15 8 -0.022648305 0.012891002 0.020335819 16 16 -0.014538094 -0.011180313 0.015420993 17 8 0.000089050 0.001984351 0.001934474 18 1 0.001309658 -0.000513185 -0.001526039 19 1 -0.000868015 -0.000682810 0.000868665 ------------------------------------------------------------------- Cartesian Forces: Max 0.024059106 RMS 0.007559708 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 = 0.000001695 at pt 25 Maximum DWI gradient std dev = 0.005513997 at pt 12 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34605 # 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 -2.771218 -1.128933 -0.431402 2 6 0 -1.605822 -1.547427 0.152495 3 6 0 -0.642656 -0.595909 0.644559 4 6 0 -0.935006 0.793191 0.512067 5 6 0 -2.162021 1.196284 -0.116385 6 6 0 -3.058114 0.264608 -0.570371 7 1 0 0.871945 -2.077439 1.088110 8 1 0 -3.501636 -1.848086 -0.803100 9 1 0 -1.381883 -2.607387 0.259529 10 6 0 0.650241 -1.016507 1.047753 11 6 0 0.103344 1.734225 0.776126 12 1 0 -2.362662 2.262256 -0.224293 13 1 0 -3.991962 0.561171 -1.042220 14 1 0 0.787186 1.598517 1.612241 15 8 0 1.333325 1.222348 -0.462364 16 16 0 1.906596 -0.183804 -0.554826 17 8 0 3.205461 -0.639807 -0.142651 18 1 0 -0.020656 2.770938 0.470473 19 1 0 1.165357 -0.496729 1.852110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369022 0.000000 3 C 2.443886 1.440557 0.000000 4 C 2.820703 2.461255 1.425700 0.000000 5 C 2.424250 2.812402 2.469709 1.436315 0.000000 6 C 1.429538 2.432110 2.837425 2.441036 1.370075 7 H 4.059706 2.701040 2.164645 3.440554 4.623097 8 H 1.090345 2.144218 3.440557 3.910703 3.396224 9 H 2.143237 1.088632 2.177326 3.439099 3.901005 10 C 3.729198 2.484589 1.418116 2.464746 3.763041 11 C 4.233072 3.752253 2.450173 1.425989 2.493559 12 H 3.421984 3.902366 3.447090 2.176828 1.090044 13 H 2.172503 3.401058 3.924527 3.437240 2.146910 14 H 4.927240 4.213586 2.792196 2.196561 3.442058 15 O 4.730407 4.085130 2.904451 2.505797 3.512524 16 S 4.773934 3.833647 2.847287 3.188650 4.318625 17 O 6.003608 4.905031 3.928057 4.430080 5.672899 18 H 4.856744 4.611089 3.428242 2.179278 2.722018 19 H 4.594641 3.416444 2.176448 2.805554 4.220511 6 7 8 9 10 6 C 0.000000 7 H 4.866324 0.000000 8 H 2.171256 4.770481 0.000000 9 H 3.427367 2.459091 2.489794 0.000000 10 C 4.243993 1.084601 4.621176 2.698467 0.000000 11 C 3.737331 3.900880 5.321916 4.617615 2.817694 12 H 2.143366 5.569384 4.304323 4.990935 4.630979 13 H 1.087503 5.929432 2.470247 4.306603 5.329832 14 H 4.618381 3.714101 6.008905 4.921821 2.678759 15 O 4.495961 3.674974 5.737640 4.749774 2.785592 16 S 4.984944 2.712120 5.663961 4.165456 2.200018 17 O 6.342971 3.004472 6.846991 5.007678 2.843960 18 H 4.073229 4.968397 5.922381 5.551920 3.889485 19 H 4.928058 1.780009 5.536889 3.671460 1.087430 11 12 13 14 15 11 C 0.000000 12 H 2.713086 0.000000 13 H 4.631843 2.493454 0.000000 14 H 1.088644 3.706069 5.564397 0.000000 15 O 1.818991 3.846869 5.397413 2.178017 0.000000 16 S 2.949913 4.931432 5.965361 3.020915 1.521332 17 O 4.012893 6.279540 7.352175 3.733335 2.659836 18 H 1.087922 2.495285 4.789842 1.825052 2.258668 19 H 2.694953 4.936635 6.007849 2.142570 2.887945 16 17 18 19 16 S 0.000000 17 O 1.436968 0.000000 18 H 3.673695 4.734652 0.000000 19 H 2.537854 2.856846 3.740748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835807 0.7040178 0.5985038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0232068511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166100473644E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-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=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001955119 0.002808297 -0.000001250 2 6 0.002266345 0.001761834 0.002965560 3 6 -0.003787903 0.001472705 -0.005702776 4 6 -0.001886527 -0.005607428 -0.005637267 5 6 0.003969831 -0.000282173 0.003187344 6 6 -0.000382260 -0.003022940 0.000946270 7 1 0.000503848 0.000328089 -0.000948478 8 1 0.000124122 -0.000029138 -0.000015837 9 1 0.000054287 0.000109974 0.000045482 10 6 0.017424580 0.007167926 -0.017839846 11 6 0.030135367 -0.008643673 -0.024492531 12 1 0.000233786 -0.000083834 0.000091244 13 1 0.000095301 0.000151700 0.000055933 14 1 -0.001257339 0.000468771 0.001144355 15 8 -0.028371566 0.017218839 0.025477530 16 16 -0.017863730 -0.014743530 0.018941291 17 8 0.000261932 0.002378719 0.002475032 18 1 0.001519063 -0.000601440 -0.001742675 19 1 -0.001084018 -0.000852696 0.001050620 ------------------------------------------------------------------- Cartesian Forces: Max 0.030135367 RMS 0.009466103 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 = 0.000004951 at pt 27 Maximum DWI gradient std dev = 0.004458923 at pt 25 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61531 # 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 -2.772471 -1.127169 -0.431393 2 6 0 -1.604399 -1.546353 0.154373 3 6 0 -0.644989 -0.595095 0.640911 4 6 0 -0.936161 0.789763 0.508443 5 6 0 -2.159547 1.196140 -0.114337 6 6 0 -3.058364 0.262687 -0.569757 7 1 0 0.875802 -2.074998 1.080928 8 1 0 -3.500723 -1.848355 -0.803254 9 1 0 -1.381542 -2.606628 0.259831 10 6 0 0.661133 -1.012051 1.036575 11 6 0 0.122312 1.728756 0.760560 12 1 0 -2.360982 2.261684 -0.223634 13 1 0 -3.991204 0.562315 -1.041839 14 1 0 0.778490 1.602068 1.621407 15 8 0 1.319912 1.230700 -0.450291 16 16 0 1.902373 -0.187367 -0.550357 17 8 0 3.205602 -0.638679 -0.141465 18 1 0 -0.009616 2.766563 0.457844 19 1 0 1.157565 -0.502836 1.860244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372309 0.000000 3 C 2.441131 1.435994 0.000000 4 C 2.816018 2.455472 1.421323 0.000000 5 C 2.423626 2.810989 2.464307 1.431667 0.000000 6 C 1.425686 2.431256 2.833000 2.438047 1.373541 7 H 4.061452 2.699882 2.167148 3.437703 4.619777 8 H 1.090293 2.145763 3.436784 3.906045 3.397397 9 H 2.145058 1.088563 2.175776 3.434479 3.899531 10 C 3.736017 2.489255 1.427010 2.465118 3.762571 11 C 4.237550 3.751711 2.450174 1.437232 2.501201 12 H 3.420060 3.900827 3.442856 2.175455 1.089911 13 H 2.170785 3.402094 3.920255 3.433423 2.148712 14 H 4.926667 4.212232 2.795566 2.199671 3.436516 15 O 4.723082 4.077896 2.895701 2.490674 3.495811 16 S 4.769858 3.826347 2.841551 3.183255 4.313165 17 O 6.005002 4.903825 3.929512 4.429111 5.670284 18 H 4.856466 4.608326 3.426070 2.183755 2.723201 19 H 4.592013 3.409892 2.178184 2.807466 4.217668 6 7 8 9 10 6 C 0.000000 7 H 4.864894 0.000000 8 H 2.169493 4.770270 0.000000 9 H 3.425335 2.460170 2.489188 0.000000 10 C 4.247343 1.085313 4.626599 2.705278 0.000000 11 C 3.746439 3.890877 5.326126 4.616045 2.806873 12 H 2.145258 5.566458 4.304345 4.989339 4.630189 13 H 1.087579 5.928685 2.471603 4.306609 5.333167 14 H 4.616989 3.717848 6.007999 4.922677 2.681309 15 O 4.485602 3.670082 5.730941 4.746285 2.770324 16 S 4.981148 2.697794 5.658293 4.158525 2.176956 17 O 6.342962 2.997536 6.846610 5.007570 2.828694 18 H 4.076791 4.961140 5.922471 5.549106 3.881077 19 H 4.925951 1.777193 5.532114 3.665287 1.088198 11 12 13 14 15 11 C 0.000000 12 H 2.723857 0.000000 13 H 4.640069 2.492978 0.000000 14 H 1.089805 3.700750 5.560930 0.000000 15 O 1.774392 3.829266 5.385594 2.173243 0.000000 16 S 2.925517 4.927554 5.961361 3.030140 1.536290 17 O 3.990624 6.277397 7.351672 3.744268 2.673159 18 H 1.089075 2.499647 4.791743 1.825113 2.225136 19 H 2.694635 4.936121 6.005535 2.152060 2.893108 16 17 18 19 16 S 0.000000 17 O 1.438500 0.000000 18 H 3.660310 4.721491 0.000000 19 H 2.542687 2.867010 3.744063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935708 0.7058811 0.5992977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2589788181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220934514003E-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=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.88D-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 -0.002318605 0.003132986 0.000057132 2 6 0.002539166 0.001881435 0.003436755 3 6 -0.003810892 0.000961445 -0.006721150 4 6 -0.001769938 -0.005619773 -0.006754260 5 6 0.004400809 -0.000210786 0.003781328 6 6 -0.000460091 -0.003450138 0.001181219 7 1 0.000621804 0.000377909 -0.001143762 8 1 0.000145694 -0.000041485 -0.000023567 9 1 0.000045129 0.000109994 0.000043649 10 6 0.019691420 0.008219293 -0.020344751 11 6 0.034689432 -0.010302437 -0.028522625 12 1 0.000258967 -0.000087491 0.000102758 13 1 0.000119552 0.000180191 0.000051874 14 1 -0.001451723 0.000594188 0.001152402 15 8 -0.032679707 0.020846174 0.029578134 16 16 -0.020783980 -0.017793099 0.021951093 17 8 0.000334704 0.002834352 0.002932116 18 1 0.001647054 -0.000658828 -0.001859875 19 1 -0.001218796 -0.000973930 0.001101530 ------------------------------------------------------------------- Cartesian Forces: Max 0.034689432 RMS 0.010968881 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 = 0.000006891 at pt 28 Maximum DWI gradient std dev = 0.003719451 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88458 # 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 -2.773748 -1.125483 -0.431336 2 6 0 -1.603027 -1.545372 0.156252 3 6 0 -0.646935 -0.594704 0.637175 4 6 0 -0.937014 0.786843 0.504666 5 6 0 -2.157173 1.196057 -0.112246 6 6 0 -3.058616 0.260818 -0.569079 7 1 0 0.880017 -2.072546 1.073280 8 1 0 -3.499799 -1.848659 -0.803414 9 1 0 -1.381327 -2.605990 0.260103 10 6 0 0.671789 -1.007611 1.025467 11 6 0 0.141185 1.723080 0.744861 12 1 0 -2.359358 2.261173 -0.222966 13 1 0 -3.990398 0.563500 -1.041513 14 1 0 0.769683 1.605952 1.629111 15 8 0 1.306566 1.239396 -0.438139 16 16 0 1.898064 -0.191084 -0.545824 17 8 0 3.205729 -0.637476 -0.140246 18 1 0 0.000795 2.762368 0.446129 19 1 0 1.150022 -0.508901 1.867381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375555 0.000000 3 C 2.438601 1.431492 0.000000 4 C 2.811882 2.450345 1.417877 0.000000 5 C 2.423125 2.809733 2.459527 1.427173 0.000000 6 C 1.421954 2.430466 2.828987 2.435329 1.376942 7 H 4.063348 2.698956 2.169283 3.435263 4.616683 8 H 1.090218 2.147250 3.433152 3.901898 3.398626 9 H 2.146817 1.088507 2.174118 3.430531 3.898223 10 C 3.742712 2.493895 1.435373 2.465673 3.762122 11 C 4.242002 3.751202 2.450480 1.448015 2.508950 12 H 3.418271 3.899439 3.439225 2.173973 1.089775 13 H 2.169152 3.403163 3.916398 3.429826 2.150438 14 H 4.925655 4.210690 2.798862 2.201847 3.430280 15 O 4.716107 4.071114 2.887280 2.475346 3.479306 16 S 4.765715 3.818985 2.835387 3.177662 4.307795 17 O 6.006415 4.902685 3.930551 4.427969 5.667745 18 H 4.856276 4.605746 3.424322 2.187604 2.724323 19 H 4.589144 3.403162 2.179409 2.809211 4.214658 6 7 8 9 10 6 C 0.000000 7 H 4.863616 0.000000 8 H 2.167821 4.770209 0.000000 9 H 3.423365 2.461605 2.488482 0.000000 10 C 4.250578 1.086155 4.631880 2.712173 0.000000 11 C 3.755446 3.880787 5.330220 4.614530 2.795881 12 H 2.147133 5.563715 4.304445 4.987903 4.629404 13 H 1.087671 5.928072 2.473033 4.306637 5.336364 14 H 4.614900 3.721890 6.006662 4.923564 2.684153 15 O 4.475442 3.665418 5.724566 4.743343 2.755744 16 S 4.977292 2.682875 5.652507 4.151590 2.153932 17 O 6.342937 2.990151 6.846229 5.007635 2.813670 18 H 4.080245 4.954063 5.922591 5.546543 3.872803 19 H 4.923560 1.774397 5.527109 3.659078 1.089145 11 12 13 14 15 11 C 0.000000 12 H 2.734767 0.000000 13 H 4.648197 2.492470 0.000000 14 H 1.091159 3.694645 5.556736 0.000000 15 O 1.729611 3.811736 5.373893 2.167056 0.000000 16 S 2.901123 4.923763 5.957273 3.038572 1.551688 17 O 3.968257 6.275285 7.351113 3.754718 2.686671 18 H 1.090444 2.503839 4.793509 1.824262 2.192353 19 H 2.694354 4.935444 6.002968 2.161951 2.897666 16 17 18 19 16 S 0.000000 17 O 1.440050 0.000000 18 H 3.647804 4.708967 0.000000 19 H 2.546396 2.876287 3.747249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033686 0.7077520 0.6000629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4986874401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282131296327E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527808 0.003214109 0.000195101 2 6 0.002618271 0.001829718 0.003702036 3 6 -0.003273270 0.000272896 -0.007495081 4 6 -0.001205182 -0.005126237 -0.007654569 5 6 0.004565758 -0.000113378 0.004159673 6 6 -0.000488395 -0.003583927 0.001437133 7 1 0.000744693 0.000414782 -0.001331581 8 1 0.000156367 -0.000051633 -0.000023376 9 1 0.000025064 0.000098397 0.000046235 10 6 0.020877388 0.008870002 -0.022048380 11 6 0.037215004 -0.011543121 -0.031128044 12 1 0.000270467 -0.000083061 0.000116388 13 1 0.000138538 0.000202501 0.000053407 14 1 -0.001545715 0.000680379 0.001015216 15 8 -0.035061222 0.023339902 0.032194590 16 16 -0.023200835 -0.020068680 0.024340077 17 8 0.000263025 0.003362979 0.003276832 18 1 0.001683384 -0.000680064 -0.001878056 19 1 -0.001255532 -0.001035563 0.001022397 ------------------------------------------------------------------- Cartesian Forces: Max 0.037215004 RMS 0.011934256 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003119404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15385 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775024 -1.123900 -0.431193 2 6 0 -1.601730 -1.544503 0.158116 3 6 0 -0.648393 -0.594697 0.633302 4 6 0 -0.937446 0.784416 0.500692 5 6 0 -2.154897 1.196029 -0.110129 6 6 0 -3.058857 0.259048 -0.568303 7 1 0 0.884736 -2.070048 1.064957 8 1 0 -3.498890 -1.848993 -0.803534 9 1 0 -1.381263 -2.605482 0.260396 10 6 0 0.682242 -1.003167 1.014264 11 6 0 0.159832 1.717205 0.729055 12 1 0 -2.357782 2.260730 -0.222239 13 1 0 -3.989548 0.564738 -1.041174 14 1 0 0.760989 1.610038 1.635213 15 8 0 1.293392 1.248345 -0.425932 16 16 0 1.893571 -0.194961 -0.541132 17 8 0 3.205793 -0.636122 -0.138981 18 1 0 0.010628 2.758345 0.435180 19 1 0 1.142898 -0.514875 1.873338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378699 0.000000 3 C 2.436343 1.427160 0.000000 4 C 2.808340 2.445914 1.415306 0.000000 5 C 2.422748 2.808640 2.455391 1.422924 0.000000 6 C 1.418416 2.429752 2.825433 2.432929 1.380218 7 H 4.065404 2.698346 2.171053 3.433178 4.613832 8 H 1.090128 2.148651 3.429736 3.898313 3.399895 9 H 2.148477 1.088459 2.172421 3.427262 3.897086 10 C 3.749215 2.498512 1.443110 2.466293 3.761659 11 C 4.246343 3.750707 2.450976 1.458171 2.516708 12 H 3.416646 3.898215 3.436193 2.172437 1.089642 13 H 2.167635 3.404243 3.912989 3.426505 2.152051 14 H 4.924209 4.208964 2.801970 2.203059 3.423450 15 O 4.709520 4.064830 2.879116 2.459776 3.463114 16 S 4.761386 3.811476 2.828545 3.171630 4.302408 17 O 6.007786 4.901602 3.931016 4.426459 5.665210 18 H 4.856159 4.603364 3.422930 2.190783 2.725379 19 H 4.586054 3.396337 2.180088 2.810720 4.211506 6 7 8 9 10 6 C 0.000000 7 H 4.862525 0.000000 8 H 2.166287 4.770357 0.000000 9 H 3.421489 2.463486 2.487683 0.000000 10 C 4.253648 1.087110 4.636990 2.719151 0.000000 11 C 3.764215 3.870607 5.334120 4.613050 2.784723 12 H 2.148953 5.561154 4.304632 4.986637 4.628575 13 H 1.087769 5.927608 2.474533 4.306685 5.339361 14 H 4.612144 3.726061 6.004910 4.924426 2.687121 15 O 4.465540 3.660803 5.718571 4.740971 2.741710 16 S 4.973269 2.667062 5.646532 4.144587 2.130675 17 O 6.342829 2.982099 6.845835 5.007890 2.798751 18 H 4.083528 4.947126 5.922726 5.544235 3.864631 19 H 4.920905 1.771635 5.521930 3.652891 1.090249 11 12 13 14 15 11 C 0.000000 12 H 2.745680 0.000000 13 H 4.656098 2.491928 0.000000 14 H 1.092702 3.687853 5.551874 0.000000 15 O 1.684868 3.794402 5.362397 2.159303 0.000000 16 S 2.876735 4.919971 5.953006 3.045856 1.567360 17 O 3.945822 6.273121 7.350439 3.764314 2.700154 18 H 1.092061 2.507825 4.795096 1.822561 2.160346 19 H 2.694065 4.934591 6.000163 2.172052 2.901419 16 17 18 19 16 S 0.000000 17 O 1.441622 0.000000 18 H 3.636024 4.696928 0.000000 19 H 2.548632 2.884382 3.750240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130993 0.7096585 0.6008154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7465297455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346545031030E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577686 0.003078877 0.000409454 2 6 0.002526526 0.001629831 0.003762074 3 6 -0.002308055 -0.000423250 -0.008045627 4 6 -0.000301072 -0.004346028 -0.008317744 5 6 0.004503388 -0.000010536 0.004315506 6 6 -0.000466206 -0.003441681 0.001707219 7 1 0.000860005 0.000435328 -0.001495254 8 1 0.000155003 -0.000057775 -0.000013502 9 1 -0.000003046 0.000077891 0.000055767 10 6 0.021077825 0.009109706 -0.022981698 11 6 0.037535898 -0.012162560 -0.032051921 12 1 0.000269169 -0.000072627 0.000134309 13 1 0.000150330 0.000217355 0.000063216 14 1 -0.001535622 0.000718774 0.000779359 15 8 -0.035284710 0.024513316 0.033066569 16 16 -0.025065933 -0.021520791 0.026064414 17 8 0.000039322 0.003956959 0.003510078 18 1 0.001625638 -0.000660811 -0.001805646 19 1 -0.001200775 -0.001041976 0.000843428 ------------------------------------------------------------------- Cartesian Forces: Max 0.037535898 RMS 0.012315948 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 = 0.000007776 at pt 29 Maximum DWI gradient std dev = 0.002779878 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42312 # 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 -2.776289 -1.122429 -0.430927 2 6 0 -1.600514 -1.543761 0.159963 3 6 0 -0.649290 -0.595023 0.629205 4 6 0 -0.937370 0.782421 0.496448 5 6 0 -2.152700 1.196049 -0.107987 6 6 0 -3.059073 0.257409 -0.567391 7 1 0 0.890085 -2.067483 1.055764 8 1 0 -3.498022 -1.849344 -0.803563 9 1 0 -1.381378 -2.605113 0.260771 10 6 0 0.692579 -0.998699 1.002775 11 6 0 0.178099 1.711200 0.713229 12 1 0 -2.356243 2.260358 -0.221387 13 1 0 -3.988657 0.566042 -1.040752 14 1 0 0.752564 1.614230 1.639692 15 8 0 1.280540 1.257482 -0.413738 16 16 0 1.888784 -0.199036 -0.536183 17 8 0 3.205748 -0.634537 -0.137647 18 1 0 0.019855 2.754533 0.424910 19 1 0 1.136311 -0.520765 1.878007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381709 0.000000 3 C 2.434371 1.423067 0.000000 4 C 2.805370 2.442152 1.413495 0.000000 5 C 2.422497 2.807716 2.451864 1.418964 0.000000 6 C 1.415112 2.429126 2.822328 2.430847 1.383333 7 H 4.067637 2.698115 2.172502 3.431381 4.611236 8 H 1.090029 2.149954 3.426576 3.895274 3.401197 9 H 2.150017 1.088416 2.170750 3.424627 3.896120 10 C 3.755510 2.503138 1.450214 2.466878 3.761160 11 C 4.250523 3.750245 2.451591 1.467615 2.524361 12 H 3.415200 3.897162 3.433714 2.170895 1.089514 13 H 2.166255 3.405322 3.910013 3.423472 2.153531 14 H 4.922354 4.207075 2.804831 2.203358 3.416111 15 O 4.703417 4.059134 2.871193 2.444022 3.447375 16 S 4.756746 3.803696 2.820772 3.164922 4.296884 17 O 6.009061 4.900552 3.930768 4.424394 5.662587 18 H 4.856101 4.601209 3.421845 2.193313 2.726325 19 H 4.582751 3.389455 2.180227 2.811965 4.208232 6 7 8 9 10 6 C 0.000000 7 H 4.861646 0.000000 8 H 2.164916 4.770761 0.000000 9 H 3.419728 2.465888 2.486800 0.000000 10 C 4.256539 1.088171 4.641938 2.726249 0.000000 11 C 3.772635 3.860401 5.337789 4.611642 2.773459 12 H 2.150696 5.558773 4.304909 4.985543 4.627671 13 H 1.087866 5.927306 2.476101 4.306749 5.342134 14 H 4.608770 3.730267 6.002777 4.925240 2.690104 15 O 4.456007 3.656129 5.713054 4.739241 2.728106 16 S 4.968964 2.650054 5.640274 4.137427 2.106836 17 O 6.342573 2.973190 6.845417 5.008356 2.783737 18 H 4.086575 4.940356 5.922862 5.542220 3.856584 19 H 4.918005 1.768911 5.516610 3.646741 1.091490 11 12 13 14 15 11 C 0.000000 12 H 2.756441 0.000000 13 H 4.663656 2.491353 0.000000 14 H 1.094416 3.680458 5.546409 0.000000 15 O 1.640516 3.777426 5.351231 2.150024 0.000000 16 S 2.852451 4.916092 5.948466 3.051780 1.583161 17 O 3.923407 6.270818 7.349588 3.772797 2.713372 18 H 1.093944 2.511524 4.796439 1.820123 2.129276 19 H 2.693797 4.933561 5.997133 2.182260 2.904317 16 17 18 19 16 S 0.000000 17 O 1.443220 0.000000 18 H 3.624936 4.685314 0.000000 19 H 2.549124 2.891085 3.753071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228653 0.7116273 0.6015686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0053742837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410940605112E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002485101 0.002780052 0.000689096 2 6 0.002310853 0.001320852 0.003640997 3 6 -0.001088751 -0.001002834 -0.008421231 4 6 0.000776733 -0.003490712 -0.008749036 5 6 0.004271579 0.000080934 0.004268495 6 6 -0.000399700 -0.003078493 0.001983060 7 1 0.000954278 0.000436289 -0.001619628 8 1 0.000141662 -0.000058674 0.000007074 9 1 -0.000035400 0.000051784 0.000073553 10 6 0.020462814 0.008954291 -0.023208482 11 6 0.035649442 -0.011979807 -0.031141090 12 1 0.000256796 -0.000058557 0.000157956 13 1 0.000153868 0.000224136 0.000082731 14 1 -0.001435115 0.000710382 0.000503544 15 8 -0.033277394 0.024331209 0.032045843 16 16 -0.026341350 -0.022215207 0.027086802 17 8 -0.000319395 0.004598272 0.003650714 18 1 0.001477228 -0.000598633 -0.001653628 19 1 -0.001073048 -0.001005284 0.000603229 ------------------------------------------------------------------- Cartesian Forces: Max 0.035649442 RMS 0.012114542 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= -0.0010972322 Current lowest Hessian eigenvalue = 0.0002124218 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002569779 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69237 # 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 -2.777536 -1.121072 -0.430486 2 6 0 -1.599371 -1.543163 0.161799 3 6 0 -0.649556 -0.595633 0.624740 4 6 0 -0.936709 0.780770 0.491823 5 6 0 -2.150549 1.196111 -0.105809 6 6 0 -3.059256 0.255922 -0.566287 7 1 0 0.896197 -2.064844 1.045474 8 1 0 -3.497226 -1.849699 -0.803428 9 1 0 -1.381701 -2.604896 0.261304 10 6 0 0.702944 -0.994178 0.990749 11 6 0 0.195770 1.705208 0.697553 12 1 0 -2.354728 2.260057 -0.220323 13 1 0 -3.987729 0.567431 -1.040155 14 1 0 0.744499 1.618472 1.642632 15 8 0 1.268240 1.266761 -0.401690 16 16 0 1.883561 -0.203391 -0.530851 17 8 0 3.205538 -0.632613 -0.136202 18 1 0 0.028377 2.751021 0.415287 19 1 0 1.130341 -0.526639 1.881305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384571 0.000000 3 C 2.432671 1.419252 0.000000 4 C 2.802910 2.438996 1.412306 0.000000 5 C 2.422368 2.806962 2.448883 1.415302 0.000000 6 C 1.412062 2.428597 2.819636 2.429047 1.386270 7 H 4.070071 2.698312 2.173695 3.429809 4.608898 8 H 1.089925 2.151158 3.423678 3.892723 3.402525 9 H 2.151432 1.088374 2.169161 3.422556 3.895325 10 C 3.761616 2.507827 1.456728 2.467353 3.760616 11 C 4.254514 3.749864 2.452295 1.476286 2.531756 12 H 3.413937 3.896288 3.431720 2.169382 1.089395 13 H 2.165018 3.406399 3.907428 3.420701 2.154871 14 H 4.920128 4.205060 2.807447 2.202854 3.408334 15 O 4.697966 4.054181 2.863566 2.428241 3.432296 16 S 4.751635 3.795466 2.811747 3.157271 4.291073 17 O 6.010189 4.899495 3.929650 4.421570 5.659755 18 H 4.856087 4.599330 3.421046 2.195253 2.727087 19 H 4.579218 3.382506 2.179851 2.812948 4.204847 6 7 8 9 10 6 C 0.000000 7 H 4.861001 0.000000 8 H 2.163722 4.771466 0.000000 9 H 3.418095 2.468886 2.485844 0.000000 10 C 4.259256 1.089342 4.646764 2.733541 0.000000 11 C 3.780598 3.850317 5.341211 4.610393 2.762223 12 H 2.152349 5.556574 4.305277 4.984627 4.626672 13 H 1.087957 5.927178 2.477731 4.306835 5.344680 14 H 4.604826 3.734492 6.000305 4.926016 2.693069 15 O 4.447034 3.651341 5.708186 4.738299 2.714829 16 S 4.964238 2.631481 5.633604 4.129972 2.081938 17 O 6.342090 2.963225 6.844964 5.009060 2.768344 18 H 4.089313 4.933842 5.922987 5.540566 3.848729 19 H 4.914858 1.766214 5.511139 3.640592 1.092864 11 12 13 14 15 11 C 0.000000 12 H 2.766838 0.000000 13 H 4.670742 2.490743 0.000000 14 H 1.096267 3.672525 5.540399 0.000000 15 O 1.597111 3.761040 5.340591 2.139453 0.000000 16 S 2.828491 4.912035 5.943534 3.056252 1.598953 17 O 3.901187 6.268267 7.348492 3.779993 2.726028 18 H 1.096092 2.514803 4.797445 1.817106 2.099462 19 H 2.693666 4.932364 5.993877 2.192565 2.906436 16 17 18 19 16 S 0.000000 17 O 1.444854 0.000000 18 H 3.614614 4.674128 0.000000 19 H 2.547612 2.896207 3.755874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327535 0.7136880 0.6023345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2769990781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472172742612E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-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 -0.002273531 0.002372388 0.001021643 2 6 0.002022012 0.000944025 0.003366407 3 6 0.000228002 -0.001401410 -0.008668520 4 6 0.001859946 -0.002710266 -0.008953285 5 6 0.003920243 0.000147768 0.004042800 6 6 -0.000298184 -0.002558348 0.002254780 7 1 0.001014217 0.000414438 -0.001691730 8 1 0.000116810 -0.000053571 0.000039472 9 1 -0.000068025 0.000023250 0.000099936 10 6 0.019183080 0.008420339 -0.022770367 11 6 0.031641873 -0.010860972 -0.028320991 12 1 0.000234997 -0.000042887 0.000188133 13 1 0.000148296 0.000222395 0.000112736 14 1 -0.001266575 0.000661759 0.000243203 15 8 -0.029061001 0.022840039 0.029068821 16 16 -0.026971829 -0.022250252 0.027336694 17 8 -0.000782360 0.005264519 0.003725904 18 1 0.001246262 -0.000493583 -0.001433469 19 1 -0.000894234 -0.000939630 0.000337831 ------------------------------------------------------------------- Cartesian Forces: Max 0.031641873 RMS 0.011358316 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002595744 at pt 36 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96160 # 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 -2.778768 -1.119824 -0.429791 2 6 0 -1.598282 -1.542729 0.163636 3 6 0 -0.649083 -0.596489 0.619672 4 6 0 -0.935375 0.779360 0.486643 5 6 0 -2.148397 1.196209 -0.103574 6 6 0 -3.059392 0.254607 -0.564909 7 1 0 0.903235 -2.062144 1.033764 8 1 0 -3.496553 -1.850034 -0.803006 9 1 0 -1.382273 -2.604851 0.262107 10 6 0 0.713533 -0.989578 0.977848 11 6 0 0.212497 1.699484 0.682327 12 1 0 -2.353224 2.259830 -0.218909 13 1 0 -3.986775 0.568929 -1.039247 14 1 0 0.736824 1.622747 1.644206 15 8 0 1.256873 1.276147 -0.390022 16 16 0 1.877703 -0.208167 -0.524974 17 8 0 3.205089 -0.630187 -0.134575 18 1 0 0.035995 2.747961 0.406341 19 1 0 1.125059 -0.532647 1.883130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387283 0.000000 3 C 2.431216 1.415739 0.000000 4 C 2.800867 2.436365 1.411602 0.000000 5 C 2.422354 2.806387 2.446384 1.411928 0.000000 6 C 1.409279 2.428175 2.817301 2.427464 1.389014 7 H 4.072728 2.698981 2.174697 3.428407 4.606828 8 H 1.089821 2.152270 3.421034 3.890571 3.403870 9 H 2.152726 1.088330 2.167704 3.420968 3.894705 10 C 3.767570 2.512649 1.462714 2.467655 3.760024 11 C 4.258283 3.749654 2.453108 1.484092 2.538650 12 H 3.412861 3.895604 3.430142 2.167923 1.089286 13 H 2.163933 3.407481 3.905176 3.418138 2.156061 14 H 4.917576 4.202980 2.809878 2.201704 3.400171 15 O 4.693471 4.050248 2.856382 2.412735 3.418232 16 S 4.745831 3.786517 2.801010 3.148331 4.284779 17 O 6.011110 4.898370 3.927425 4.417711 5.656544 18 H 4.856107 4.597802 3.420554 2.196678 2.727547 19 H 4.575396 3.375427 2.178986 2.813703 4.201363 6 7 8 9 10 6 C 0.000000 7 H 4.860607 0.000000 8 H 2.162709 4.772509 0.000000 9 H 3.416604 2.472556 2.484832 0.000000 10 C 4.261814 1.090647 4.651521 2.741131 0.000000 11 C 3.787945 3.840635 5.344375 4.609467 2.751259 12 H 2.153905 5.554563 4.305735 4.983899 4.625568 13 H 1.088041 5.927235 2.479418 4.306952 5.347010 14 H 4.600354 3.738817 5.997544 4.926800 2.696075 15 O 4.438950 3.646425 5.704264 4.738409 2.701814 16 S 4.958898 2.610840 5.626336 4.122019 2.055327 17 O 6.341275 2.951957 6.844474 5.010045 2.752180 18 H 4.091646 4.927765 5.923088 5.539394 3.841207 19 H 4.911445 1.763516 5.505463 3.634345 1.094383 11 12 13 14 15 11 C 0.000000 12 H 2.776534 0.000000 13 H 4.677163 2.490097 0.000000 14 H 1.098189 3.664078 5.533881 0.000000 15 O 1.555593 3.745626 5.330806 2.128067 0.000000 16 S 2.805285 4.907691 5.938052 3.059280 1.614568 17 O 3.879472 6.265313 7.347055 3.785777 2.737682 18 H 1.098464 2.517455 4.797977 1.813719 2.071466 19 H 2.693902 4.931019 5.990376 2.203074 2.907978 16 17 18 19 16 S 0.000000 17 O 1.446535 0.000000 18 H 3.605263 4.663435 0.000000 19 H 2.543763 2.899513 3.758903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428313 0.7158784 0.6031247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5618167807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527348801395E-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=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-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 -0.001966144 0.001903877 0.001395590 2 6 0.001706802 0.000537536 0.002958648 3 6 0.001512430 -0.001600930 -0.008817152 4 6 0.002799999 -0.002085761 -0.008919271 5 6 0.003481279 0.000179976 0.003656314 6 6 -0.000174084 -0.001943734 0.002509290 7 1 0.001025919 0.000365825 -0.001698935 8 1 0.000080762 -0.000042233 0.000085536 9 1 -0.000096913 -0.000004870 0.000134241 10 6 0.017329651 0.007507529 -0.021653729 11 6 0.025724768 -0.008762427 -0.023656736 12 1 0.000204803 -0.000027219 0.000224848 13 1 0.000132366 0.000211398 0.000153799 14 1 -0.001055529 0.000582480 0.000042932 15 8 -0.022795570 0.020160718 0.024216889 16 16 -0.026861582 -0.021701938 0.026681369 17 8 -0.001309725 0.005929463 0.003766111 18 1 0.000947148 -0.000350993 -0.001157872 19 1 -0.000686382 -0.000858696 0.000078129 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861582 RMS 0.010115519 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002958405 at pt 36 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.23074 # 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 -2.779984 -1.118684 -0.428704 2 6 0 -1.597212 -1.542495 0.165479 3 6 0 -0.647686 -0.597575 0.613630 4 6 0 -0.933235 0.778075 0.480652 5 6 0 -2.146189 1.196333 -0.101258 6 6 0 -3.059465 0.253492 -0.563121 7 1 0 0.911375 -2.059462 1.020205 8 1 0 -3.496097 -1.850311 -0.802064 9 1 0 -1.383151 -2.605018 0.263359 10 6 0 0.724564 -0.984913 0.963648 11 6 0 0.227655 1.694468 0.668101 12 1 0 -2.351730 2.259684 -0.216921 13 1 0 -3.985831 0.570565 -1.037795 14 1 0 0.729520 1.627072 1.644688 15 8 0 1.247118 1.285584 -0.379154 16 16 0 1.870934 -0.213586 -0.518350 17 8 0 3.204284 -0.626992 -0.132637 18 1 0 0.042348 2.745609 0.398215 19 1 0 1.120566 -0.539047 1.883303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389827 0.000000 3 C 2.429961 1.412555 0.000000 4 C 2.799126 2.434182 1.411253 0.000000 5 C 2.422441 2.806011 2.444316 1.408835 0.000000 6 C 1.406785 2.427882 2.815268 2.426005 1.391524 7 H 4.075602 2.700152 2.175566 3.427145 4.605060 8 H 1.089721 2.153290 3.418623 3.888706 3.405205 9 H 2.153899 1.088282 2.166431 3.419789 3.894283 10 C 3.773380 2.517661 1.468201 2.467734 3.759399 11 C 4.261772 3.749759 2.454109 1.490832 2.544639 12 H 3.411983 3.895136 3.428922 2.166541 1.089193 13 H 2.163012 3.408576 3.903199 3.415711 2.157074 14 H 4.914748 4.200939 2.812264 2.200121 3.391690 15 O 4.690471 4.047822 2.849946 2.398077 3.405837 16 S 4.739017 3.776461 2.787880 3.137636 4.277746 17 O 6.011729 4.897079 3.923704 4.412415 5.652703 18 H 4.856142 4.596755 3.420443 2.197669 2.727531 19 H 4.571175 3.368106 2.177661 2.814309 4.197822 6 7 8 9 10 6 C 0.000000 7 H 4.860478 0.000000 8 H 2.161881 4.773910 0.000000 9 H 3.415286 2.476953 2.483798 0.000000 10 C 4.264217 1.092132 4.656247 2.749110 0.000000 11 C 3.794401 3.831898 5.347259 4.609131 2.741049 12 H 2.155354 5.552779 4.306278 4.983386 4.624363 13 H 1.088119 5.927481 2.481138 4.307118 5.349122 14 H 4.595383 3.743472 5.994550 4.927680 2.699315 15 O 4.432349 3.641464 5.701823 4.740034 2.689114 16 S 4.952676 2.587502 5.618219 4.113281 2.026185 17 O 6.339962 2.939123 6.843957 5.011383 2.734768 18 H 4.093416 4.922477 5.923153 5.538902 3.834309 19 H 4.907725 1.760784 5.499471 3.627816 1.096074 11 12 13 14 15 11 C 0.000000 12 H 2.784952 0.000000 13 H 4.682596 2.489426 0.000000 14 H 1.100060 3.655118 5.526884 0.000000 15 O 1.517641 3.731876 5.322482 2.116710 0.000000 16 S 2.783648 4.902939 5.931813 3.060977 1.629733 17 O 3.858844 6.261732 7.345148 3.790006 2.747583 18 H 1.100942 2.519151 4.797829 1.810256 2.046325 19 H 2.694920 4.929571 5.986596 2.214029 2.909296 16 17 18 19 16 S 0.000000 17 O 1.448275 0.000000 18 H 3.597311 4.653394 0.000000 19 H 2.537107 2.900626 3.762579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531040 0.7182455 0.6039491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8572976642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574172679897E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588771 0.001417468 0.001796746 2 6 0.001409697 0.000138314 0.002428442 3 6 0.002640257 -0.001612592 -0.008867871 4 6 0.003472692 -0.001635725 -0.008614671 5 6 0.002972057 0.000172005 0.003121397 6 6 -0.000046936 -0.001300684 0.002726486 7 1 0.000973239 0.000285123 -0.001626402 8 1 0.000033676 -0.000025256 0.000147972 9 1 -0.000117628 -0.000029801 0.000173823 10 6 0.014928114 0.006189016 -0.019770351 11 6 0.018430436 -0.005832063 -0.017549173 12 1 0.000166604 -0.000012909 0.000266273 13 1 0.000104037 0.000189804 0.000206143 14 1 -0.000828586 0.000484733 -0.000069142 15 8 -0.014980913 0.016561263 0.017917328 16 16 -0.025853993 -0.020584770 0.024902453 17 8 -0.001848267 0.006557070 0.003803452 18 1 0.000607116 -0.000185861 -0.000846756 19 1 -0.000472830 -0.000775135 -0.000146148 ------------------------------------------------------------------- Cartesian Forces: Max 0.025853993 RMS 0.008536785 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 = 0.000006465 at pt 29 Maximum DWI gradient std dev = 0.003686963 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49968 # 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 -2.781168 -1.117666 -0.426996 2 6 0 -1.596105 -1.542527 0.167280 3 6 0 -0.645085 -0.598879 0.606079 4 6 0 -0.930122 0.776797 0.473546 5 6 0 -2.143889 1.196464 -0.098876 6 6 0 -3.059457 0.252631 -0.560722 7 1 0 0.920618 -2.057069 1.004430 8 1 0 -3.496060 -1.850463 -0.800148 9 1 0 -1.384395 -2.605453 0.265330 10 6 0 0.736094 -0.980386 0.947842 11 6 0 0.240185 1.690888 0.655811 12 1 0 -2.350286 2.259632 -0.214009 13 1 0 -3.985012 0.572331 -1.035385 14 1 0 0.722568 1.631481 1.644483 15 8 0 1.240138 1.294925 -0.369793 16 16 0 1.862947 -0.219916 -0.510843 17 8 0 3.202950 -0.622614 -0.130175 18 1 0 0.046827 2.744364 0.391251 19 1 0 1.117023 -0.546237 1.881592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392137 0.000000 3 C 2.428834 1.409771 0.000000 4 C 2.797559 2.432406 1.411133 0.000000 5 C 2.422599 2.805883 2.442669 1.406064 0.000000 6 C 1.404650 2.427752 2.813483 2.424568 1.393697 7 H 4.078563 2.701752 2.176333 3.426058 4.603690 8 H 1.089635 2.154199 3.416430 3.887008 3.406452 9 H 2.154948 1.088231 2.165416 3.418967 3.894105 10 C 3.778909 2.522782 1.473094 2.467575 3.758802 11 C 4.264859 3.750413 2.455445 1.496128 2.549081 12 H 3.411330 3.894944 3.428023 2.165270 1.089120 13 H 2.162284 3.409678 3.901442 3.413360 2.157852 14 H 4.911721 4.199131 2.814830 2.198400 3.383063 15 O 4.689858 4.047697 2.844800 2.385311 3.396282 16 S 4.730834 3.764863 2.771525 3.124691 4.269728 17 O 6.011892 4.895472 3.917909 4.405124 5.647895 18 H 4.856167 4.596392 3.420843 2.198299 2.726803 19 H 4.566400 3.360436 2.175944 2.814928 4.194378 6 7 8 9 10 6 C 0.000000 7 H 4.860598 0.000000 8 H 2.161237 4.775587 0.000000 9 H 3.414212 2.481950 2.482818 0.000000 10 C 4.266416 1.093845 4.660862 2.757379 0.000000 11 C 3.799497 3.825141 5.349814 4.609803 2.732565 12 H 2.156662 5.551334 4.306883 4.983148 4.623133 13 H 1.088193 5.927882 2.482809 4.307364 5.350977 14 H 4.589976 3.748905 5.991409 4.928790 2.703209 15 O 4.428245 3.636818 5.701775 4.743891 2.677174 16 S 4.945286 2.561087 5.609041 4.103470 1.993959 17 O 6.337916 2.924728 6.843480 5.013164 2.715788 18 H 4.094386 4.918663 5.923168 5.539386 3.828660 19 H 4.903681 1.758011 5.493021 3.620741 1.097945 11 12 13 14 15 11 C 0.000000 12 H 2.791164 0.000000 13 H 4.686534 2.488769 0.000000 14 H 1.101679 3.645682 5.519493 0.000000 15 O 1.486122 3.721031 5.316704 2.106765 0.000000 16 S 2.765069 4.897714 5.924645 3.061627 1.643936 17 O 3.840319 6.257220 7.342622 3.792447 2.754452 18 H 1.103263 2.519416 4.796743 1.807132 2.025846 19 H 2.697427 4.928152 5.982534 2.225819 2.910974 16 17 18 19 16 S 0.000000 17 O 1.450063 0.000000 18 H 3.591520 4.644302 0.000000 19 H 2.527179 2.898988 3.767558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633642 0.7208251 0.6048060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1534782230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611612985744E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185297 0.000959088 0.002195502 2 6 0.001176164 -0.000210127 0.001786282 3 6 0.003450495 -0.001467666 -0.008772156 4 6 0.003787382 -0.001320239 -0.008005049 5 6 0.002415443 0.000127435 0.002463399 6 6 0.000049396 -0.000715133 0.002875662 7 1 0.000839571 0.000167628 -0.001458544 8 1 -0.000023274 -0.000005202 0.000228545 9 1 -0.000124805 -0.000048324 0.000211127 10 6 0.011985540 0.004432870 -0.016986011 11 6 0.010968718 -0.002594529 -0.011079547 12 1 0.000121336 -0.000001610 0.000305777 13 1 0.000061176 0.000156257 0.000268142 14 1 -0.000614494 0.000385142 -0.000092067 15 8 -0.006834541 0.012607869 0.011299711 16 16 -0.023750885 -0.018832922 0.021731586 17 8 -0.002317444 0.007089436 0.003867563 18 1 0.000279218 -0.000029294 -0.000540156 19 1 -0.000283699 -0.000700680 -0.000299765 ------------------------------------------------------------------- Cartesian Forces: Max 0.023750885 RMS 0.006888855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004932 at pt 33 Maximum DWI gradient std dev = 0.004423015 at pt 36 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 = 0.26849 NET REACTION COORDINATE UP TO THIS POINT = 3.76816 # 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 -2.782281 -1.116816 -0.424368 2 6 0 -1.594882 -1.542909 0.168851 3 6 0 -0.641076 -0.600350 0.596532 4 6 0 -0.925941 0.775463 0.465168 5 6 0 -2.141527 1.196575 -0.096555 6 6 0 -3.059384 0.252079 -0.557499 7 1 0 0.930252 -2.055656 0.986829 8 1 0 -3.496803 -1.850403 -0.796496 9 1 0 -1.385985 -2.606209 0.268276 10 6 0 0.747553 -0.976675 0.930919 11 6 0 0.248896 1.689586 0.646509 12 1 0 -2.349038 2.259685 -0.209806 13 1 0 -3.984605 0.574105 -1.031403 14 1 0 0.715996 1.636004 1.644080 15 8 0 1.237361 1.303886 -0.362695 16 16 0 1.853701 -0.227254 -0.502731 17 8 0 3.200905 -0.616561 -0.126910 18 1 0 0.048800 2.744633 0.385864 19 1 0 1.114530 -0.554692 1.878045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394052 0.000000 3 C 2.427702 1.407506 0.000000 4 C 2.796068 2.431076 1.411122 0.000000 5 C 2.422768 2.806071 2.441448 1.403752 0.000000 6 C 1.402991 2.427824 2.811874 2.423089 1.395350 7 H 4.081152 2.703387 2.176997 3.425319 4.602886 8 H 1.089573 2.154937 3.414431 3.885396 3.407457 9 H 2.155851 1.088179 2.164743 3.418496 3.894242 10 C 3.783672 2.527523 1.477066 2.467284 3.758392 11 C 4.267401 3.751893 2.457307 1.499583 2.551339 12 H 3.410938 3.895106 3.427407 2.164188 1.089077 13 H 2.161779 3.410738 3.899834 3.411114 2.158320 14 H 4.908609 4.197850 2.817851 2.196889 3.374663 15 O 4.692667 4.050726 2.841612 2.375808 3.391052 16 S 4.721207 3.751625 2.751634 3.109449 4.260765 17 O 6.011427 4.893380 3.909532 4.395354 5.641805 18 H 4.856160 4.596933 3.421874 2.198645 2.725206 19 H 4.560947 3.352437 2.174055 2.815858 4.191407 6 7 8 9 10 6 C 0.000000 7 H 4.860842 0.000000 8 H 2.160760 4.777153 0.000000 9 H 3.413500 2.486841 2.482043 0.000000 10 C 4.268254 1.095766 4.664968 2.765223 0.000000 11 C 3.802733 3.821898 5.352014 4.611915 2.727361 12 H 2.157768 5.550481 4.307481 4.983268 4.622137 13 H 1.088265 5.928298 2.484224 4.307713 5.352471 14 H 4.584287 3.755827 5.988248 4.930267 2.708447 15 O 4.427896 3.633463 5.705264 4.750675 2.667266 16 S 4.936716 2.532706 5.599001 4.092608 1.959731 17 O 6.334915 2.909858 6.843245 5.015419 2.695852 18 H 4.094333 4.917407 5.923144 5.541114 3.825373 19 H 4.899420 1.755311 5.486022 3.612846 1.099905 11 12 13 14 15 11 C 0.000000 12 H 2.794199 0.000000 13 H 4.688520 2.488229 0.000000 14 H 1.102816 3.635973 5.511940 0.000000 15 O 1.464349 3.714725 5.314948 2.099826 0.000000 16 S 2.751440 4.892206 5.916712 3.061846 1.656465 17 O 3.825028 6.251521 7.339437 3.792786 2.756667 18 H 1.105033 2.517861 4.794600 1.804803 2.012155 19 H 2.702367 4.927082 5.978315 2.238910 2.913814 16 17 18 19 16 S 0.000000 17 O 1.451812 0.000000 18 H 3.588785 4.636413 0.000000 19 H 2.514295 2.894240 3.774643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729585 0.7235791 0.6056605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281789386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640489185970E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841903 0.000579225 0.002527189 2 6 0.001035366 -0.000456879 0.001071048 3 6 0.003739065 -0.001223207 -0.008411859 4 6 0.003730026 -0.001055163 -0.007129125 5 6 0.001876446 0.000066529 0.001759213 6 6 0.000067745 -0.000294598 0.002926210 7 1 0.000624408 0.000020866 -0.001196929 8 1 -0.000084694 0.000012132 0.000321217 9 1 -0.000113686 -0.000056978 0.000229832 10 6 0.008651312 0.002317185 -0.013325506 11 6 0.005210879 0.000008277 -0.005994308 12 1 0.000074105 0.000004282 0.000328114 13 1 0.000005614 0.000112772 0.000333043 14 1 -0.000442747 0.000304036 -0.000063904 15 8 -0.000314164 0.009158607 0.006179077 16 16 -0.020496263 -0.016378062 0.017134408 17 8 -0.002606724 0.007446520 0.003963252 18 1 0.000041963 0.000077339 -0.000305316 19 1 -0.000156750 -0.000642884 -0.000345654 ------------------------------------------------------------------- Cartesian Forces: Max 0.020496263 RMS 0.005434325 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 = 0.000003002 at pt 33 Maximum DWI gradient std dev = 0.004159928 at pt 35 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 = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03624 # 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 -2.783350 -1.116185 -0.420589 2 6 0 -1.593462 -1.543674 0.169852 3 6 0 -0.635896 -0.601886 0.584971 4 6 0 -0.920807 0.774124 0.455663 5 6 0 -2.139172 1.196642 -0.094522 6 6 0 -3.059343 0.251807 -0.553320 7 1 0 0.938576 -2.056300 0.969031 8 1 0 -3.498786 -1.850104 -0.790217 9 1 0 -1.387705 -2.607269 0.272100 10 6 0 0.757591 -0.974968 0.914607 11 6 0 0.253874 1.690715 0.640112 12 1 0 -2.348171 2.259813 -0.204275 13 1 0 -3.985059 0.575638 -1.025187 14 1 0 0.709756 1.640735 1.643752 15 8 0 1.239307 1.312316 -0.357680 16 16 0 1.843704 -0.235276 -0.494951 17 8 0 3.198092 -0.608454 -0.122576 18 1 0 0.048456 2.746384 0.381821 19 1 0 1.112674 -0.564853 1.873528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395421 0.000000 3 C 2.426358 1.405781 0.000000 4 C 2.794664 2.430296 1.411133 0.000000 5 C 2.422902 2.806604 2.440543 1.402012 0.000000 6 C 1.401853 2.428073 2.810266 2.421611 1.396397 7 H 4.082596 2.704198 2.177564 3.425222 4.602750 8 H 1.089546 2.155432 3.412525 3.883911 3.408108 9 H 2.156612 1.088129 2.164409 3.418407 3.894721 10 C 3.786945 2.530917 1.479749 2.467179 3.758386 11 C 4.269485 3.754340 2.459828 1.501345 2.551561 12 H 3.410797 3.895648 3.426969 2.163367 1.089064 13 H 2.161460 3.411647 3.898213 3.409099 2.158491 14 H 4.905497 4.197340 2.821551 2.195748 3.366779 15 O 4.699291 4.057037 2.840625 2.370078 3.390686 16 S 4.710749 3.737376 2.729295 3.092745 4.251356 17 O 6.010345 4.890720 3.898735 4.383060 5.634318 18 H 4.856173 4.598415 3.423524 2.198803 2.722924 19 H 4.554771 3.344215 2.172383 2.817489 4.189342 6 7 8 9 10 6 C 0.000000 7 H 4.860891 0.000000 8 H 2.160384 4.777828 0.000000 9 H 3.413211 2.490153 2.481628 0.000000 10 C 4.269517 1.097724 4.667872 2.771195 0.000000 11 C 3.804228 3.823236 5.354036 4.615505 2.726710 12 H 2.158631 5.550512 4.307977 4.983765 4.621846 13 H 1.088336 5.928421 2.485135 4.308143 5.353495 14 H 4.578467 3.765061 5.985147 4.932171 2.715850 15 O 4.431856 3.632929 5.712925 4.760353 2.661284 16 S 4.927527 2.505719 5.589011 4.081265 1.927080 17 O 6.330963 2.897116 6.843655 5.018024 2.676962 18 H 4.093387 4.919644 5.923200 5.544023 3.825597 19 H 4.895125 1.752952 5.478409 3.603877 1.101729 11 12 13 14 15 11 C 0.000000 12 H 2.794190 0.000000 13 H 4.688835 2.487920 0.000000 14 H 1.103458 3.626207 5.504449 0.000000 15 O 1.452534 3.713661 5.318107 2.096191 0.000000 16 S 2.743241 4.886898 5.908740 3.062566 1.667087 17 O 3.812649 6.244571 7.335833 3.790856 2.753447 18 H 1.106050 2.514772 4.791769 1.803399 2.005377 19 H 2.710432 4.926809 5.974123 2.253832 2.918577 16 17 18 19 16 S 0.000000 17 O 1.453373 0.000000 18 H 3.589142 4.629207 0.000000 19 H 2.500544 2.887093 3.784447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810301 0.7263709 0.6064464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6580667600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662732011766E-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=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665734 0.000301778 0.002707536 2 6 0.000944442 -0.000577376 0.000364625 3 6 0.003412378 -0.000962015 -0.007646591 4 6 0.003404198 -0.000781879 -0.006153231 5 6 0.001447714 0.000017131 0.001122060 6 6 -0.000019154 -0.000093114 0.002885262 7 1 0.000368199 -0.000121826 -0.000886284 8 1 -0.000140284 0.000021097 0.000405298 9 1 -0.000085783 -0.000055179 0.000210386 10 6 0.005359917 0.000178913 -0.009281497 11 6 0.002203486 0.001306345 -0.003288966 12 1 0.000036178 0.000003215 0.000314807 13 1 -0.000052165 0.000068811 0.000389666 14 1 -0.000328146 0.000251071 -0.000039854 15 8 0.003386674 0.006709554 0.003574290 16 16 -0.016462338 -0.013359900 0.011766465 17 8 -0.002638015 0.007573344 0.004033776 18 1 -0.000059308 0.000117678 -0.000192327 19 1 -0.000112259 -0.000597649 -0.000285421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016462338 RMS 0.004218189 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 = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003465282 at pt 36 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.30443 # 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 -2.784610 -1.115800 -0.415577 2 6 0 -1.591851 -1.544794 0.169915 3 6 0 -0.630267 -0.603430 0.571935 4 6 0 -0.914928 0.772895 0.445186 5 6 0 -2.136798 1.196658 -0.092970 6 6 0 -3.059544 0.251664 -0.548064 7 1 0 0.943803 -2.059884 0.952876 8 1 0 -3.502450 -1.849650 -0.780666 9 1 0 -1.389219 -2.608559 0.276085 10 6 0 0.764876 -0.976339 0.900825 11 6 0 0.256784 1.693443 0.635129 12 1 0 -2.347693 2.259940 -0.197940 13 1 0 -3.986832 0.576764 -1.016126 14 1 0 0.703586 1.645878 1.643367 15 8 0 1.245279 1.320341 -0.353459 16 16 0 1.833705 -0.243422 -0.488595 17 8 0 3.194628 -0.598009 -0.116971 18 1 0 0.047054 2.749022 0.377831 19 1 0 1.110429 -0.577070 1.869435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396249 0.000000 3 C 2.424644 1.404433 0.000000 4 C 2.793527 2.430160 1.411158 0.000000 5 C 2.423055 2.807424 2.439682 1.400769 0.000000 6 C 1.401107 2.428349 2.808376 2.420250 1.396991 7 H 4.082282 2.703311 2.178089 3.425969 4.603147 8 H 1.089550 2.155674 3.410576 3.882747 3.408507 9 H 2.157276 1.088085 2.164274 3.418739 3.895478 10 C 3.788300 2.532101 1.481099 2.467624 3.758890 11 C 4.271522 3.757665 2.463021 1.502130 2.550717 12 H 3.410848 3.896487 3.426536 2.162807 1.089066 13 H 2.161196 3.412277 3.896322 3.407418 2.158498 14 H 4.902409 4.197674 2.826041 2.194840 3.359232 15 O 4.709421 4.065984 2.841640 2.367282 3.394348 16 S 4.700553 3.723121 2.706563 3.075683 4.242079 17 O 6.009040 4.887646 3.886443 4.368506 5.625434 18 H 4.856405 4.600662 3.425693 2.198869 2.720423 19 H 4.547839 3.335742 2.171226 2.820099 4.188272 6 7 8 9 10 6 C 0.000000 7 H 4.860336 0.000000 8 H 2.160044 4.776875 0.000000 9 H 3.413222 2.490399 2.481614 0.000000 10 C 4.270066 1.099452 4.669064 2.773909 0.000000 11 C 3.804826 3.828893 5.356287 4.620114 2.730657 12 H 2.159280 5.551505 4.308336 4.984542 4.622648 13 H 1.088409 5.927904 2.485468 4.308559 5.354023 14 H 4.572455 3.777188 5.982088 4.934523 2.726012 15 O 4.439757 3.636388 5.724708 4.772123 2.660593 16 S 4.918591 2.483806 5.580306 4.070116 1.900013 17 O 6.326331 2.889267 6.845286 5.020803 2.661341 18 H 4.092069 4.925486 5.923586 5.547694 3.829766 19 H 4.890786 1.751166 5.470023 3.593600 1.103190 11 12 13 14 15 11 C 0.000000 12 H 2.792530 0.000000 13 H 4.688485 2.487828 0.000000 14 H 1.103828 3.616322 5.496901 0.000000 15 O 1.446940 3.717053 5.326070 2.094449 0.000000 16 S 2.738774 4.882150 5.901664 3.064618 1.676264 17 O 3.800965 6.236326 7.332254 3.786702 2.745170 18 H 1.106543 2.511081 4.788952 1.802648 2.002912 19 H 2.721663 4.927603 5.969914 2.271150 2.925681 16 17 18 19 16 S 0.000000 17 O 1.454630 0.000000 18 H 3.591314 4.621111 0.000000 19 H 2.488926 2.879259 3.797175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872275 0.7290404 0.6070984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8351309655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680013118180E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 -0.000702335 0.000108210 0.002694074 2 6 0.000791983 -0.000597510 -0.000241480 3 6 0.002639995 -0.000759056 -0.006455164 4 6 0.002949155 -0.000533296 -0.005233698 5 6 0.001157527 -0.000015913 0.000601839 6 6 -0.000193973 -0.000045096 0.002799483 7 1 0.000138218 -0.000218552 -0.000598166 8 1 -0.000181272 0.000023259 0.000454260 9 1 -0.000051790 -0.000047839 0.000147452 10 6 0.002648394 -0.001485183 -0.005691314 11 6 0.001184724 0.001512161 -0.002294340 12 1 0.000018099 -0.000002552 0.000259447 13 1 -0.000099212 0.000036812 0.000429493 14 1 -0.000258162 0.000214245 -0.000038465 15 8 0.004900165 0.004979407 0.002729424 16 16 -0.012334920 -0.010195353 0.006813867 17 8 -0.002424968 0.007466266 0.003982392 18 1 -0.000058020 0.000108732 -0.000178142 19 1 -0.000123607 -0.000548741 -0.000180963 ------------------------------------------------------------------- Cartesian Forces: Max 0.012334920 RMS 0.003223455 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003492245 at pt 36 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 = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 4.57267 # 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 -2.786507 -1.115674 -0.409472 2 6 0 -1.590310 -1.546192 0.168793 3 6 0 -0.625122 -0.605023 0.558534 4 6 0 -0.908592 0.771815 0.433948 5 6 0 -2.134344 1.196609 -0.092090 6 6 0 -3.060278 0.251527 -0.541627 7 1 0 0.945109 -2.066412 0.939425 8 1 0 -3.508090 -1.849130 -0.767971 9 1 0 -1.390292 -2.610009 0.278956 10 6 0 0.768792 -0.980999 0.890553 11 6 0 0.259226 1.696634 0.630185 12 1 0 -2.347289 2.259981 -0.191944 13 1 0 -3.990234 0.577576 -1.003878 14 1 0 0.697298 1.651389 1.642668 15 8 0 1.254378 1.327815 -0.348918 16 16 0 1.824458 -0.251089 -0.484319 17 8 0 3.190816 -0.585174 -0.110112 18 1 0 0.046011 2.751724 0.372489 19 1 0 1.106989 -0.591099 1.866647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422681 1.403312 0.000000 4 C 2.792944 2.430679 1.411226 0.000000 5 C 2.423365 2.808378 2.438635 1.399869 0.000000 6 C 1.400591 2.428435 2.806068 2.419131 1.397360 7 H 4.080243 2.700528 2.178614 3.427425 4.603733 8 H 1.089569 2.155731 3.408653 3.882183 3.408888 9 H 2.157867 1.088049 2.164167 3.419472 3.896361 10 C 3.787922 2.530957 1.481415 2.468696 3.759755 11 C 4.273926 3.761593 2.466745 1.502530 2.549683 12 H 3.411052 3.897447 3.425978 2.162459 1.089071 13 H 2.160873 3.412503 3.894053 3.406111 2.158445 14 H 4.899470 4.198807 2.831172 2.193977 3.351776 15 O 4.722611 4.076787 2.844618 2.366528 3.400972 16 S 4.691919 3.710052 2.685750 3.059265 4.233412 17 O 6.008281 4.884722 3.874128 4.352306 5.615372 18 H 4.857097 4.603382 3.428234 2.198883 2.718118 19 H 4.540398 3.327212 2.170614 2.823602 4.187934 6 7 8 9 10 6 C 0.000000 7 H 4.858959 0.000000 8 H 2.159752 4.774242 0.000000 9 H 3.413298 2.487130 2.481947 0.000000 10 C 4.269899 1.100726 4.668626 2.772971 0.000000 11 C 3.805335 3.837522 5.359099 4.625089 2.738095 12 H 2.159749 5.553157 4.308602 4.985418 4.624469 13 H 1.088486 5.926610 2.485360 4.308835 5.354096 14 H 4.566194 3.791834 5.979138 4.937333 2.738659 15 O 4.451043 3.643659 5.740181 4.784868 2.665090 16 S 4.910860 2.468947 5.574070 4.059767 1.880817 17 O 6.321586 2.887697 6.848774 5.023732 2.650323 18 H 4.090920 4.933987 5.924537 5.551568 3.837190 19 H 4.886299 1.749999 5.461026 3.582342 1.104156 11 12 13 14 15 11 C 0.000000 12 H 2.790551 0.000000 13 H 4.688321 2.487768 0.000000 14 H 1.104117 3.606341 5.489101 0.000000 15 O 1.443952 3.723651 5.338331 2.093191 0.000000 16 S 2.735999 4.877953 5.896377 3.068221 1.684120 17 O 3.787995 6.226734 7.329276 3.780488 2.732462 18 H 1.106835 2.507645 4.786709 1.802294 2.002022 19 H 2.735190 4.929350 5.965518 2.290582 2.934737 16 17 18 19 16 S 0.000000 17 O 1.455534 0.000000 18 H 3.593588 4.610595 0.000000 19 H 2.481413 2.872272 3.812171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918754 0.7313863 0.6075453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9604191179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693659987400E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897227 -0.000013628 0.002517751 2 6 0.000513689 -0.000561271 -0.000664604 3 6 0.001752443 -0.000648422 -0.005053289 4 6 0.002453610 -0.000381946 -0.004412064 5 6 0.000963170 -0.000049765 0.000185910 6 6 -0.000418454 -0.000039135 0.002698836 7 1 -0.000013491 -0.000250163 -0.000389286 8 1 -0.000203992 0.000025155 0.000454684 9 1 -0.000026869 -0.000042096 0.000060175 10 6 0.000871345 -0.002327768 -0.003240480 11 6 0.000967575 0.001190448 -0.001982086 12 1 0.000021563 -0.000007950 0.000174323 13 1 -0.000128970 0.000022874 0.000449020 14 1 -0.000212097 0.000177512 -0.000048288 15 8 0.005300167 0.003587220 0.002499708 16 16 -0.008748128 -0.007411179 0.003288636 17 8 -0.002036277 0.007136559 0.003758894 18 1 -0.000017766 0.000074913 -0.000199456 19 1 -0.000140290 -0.000481359 -0.000098383 ------------------------------------------------------------------- Cartesian Forces: Max 0.008748128 RMS 0.002492092 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003271956 at pt 36 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 = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.84093 # 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 -2.789485 -1.115751 -0.402619 2 6 0 -1.589324 -1.547766 0.166542 3 6 0 -0.621173 -0.606788 0.545978 4 6 0 -0.902221 0.770755 0.422381 5 6 0 -2.131814 1.196450 -0.092057 6 6 0 -3.061840 0.251407 -0.534044 7 1 0 0.943147 -2.074817 0.928461 8 1 0 -3.515673 -1.848518 -0.753183 9 1 0 -1.391062 -2.611593 0.279560 10 6 0 0.769803 -0.987966 0.883242 11 6 0 0.261898 1.699380 0.624734 12 1 0 -2.346412 2.259887 -0.187651 13 1 0 -3.995322 0.578405 -0.988647 14 1 0 0.690928 1.656832 1.641509 15 8 0 1.265748 1.334271 -0.343746 16 16 0 1.816544 -0.257858 -0.481979 17 8 0 3.187126 -0.570360 -0.102328 18 1 0 0.046090 2.753773 0.365257 19 1 0 1.102444 -0.605893 1.864931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420837 1.402400 0.000000 4 C 2.793079 2.431687 1.411343 0.000000 5 C 2.423892 2.809251 2.437374 1.399201 0.000000 6 C 1.400204 2.428199 2.803534 2.418352 1.397644 7 H 4.077269 2.696611 2.179106 3.429108 4.604132 8 H 1.089583 2.155729 3.407028 3.882353 3.409396 9 H 2.158355 1.088029 2.164012 3.420473 3.897179 10 C 3.786594 2.528342 1.481168 2.470052 3.760620 11 C 4.276839 3.765756 2.470714 1.502819 2.548840 12 H 3.411372 3.898315 3.425272 2.162254 1.089077 13 H 2.160472 3.412315 3.891611 3.405183 2.158359 14 H 4.896831 4.200538 2.836507 2.193065 3.344410 15 O 4.738247 4.088761 2.849525 2.367402 3.409658 16 S 4.685912 3.699240 2.668503 3.044272 4.225705 17 O 6.008952 4.882836 3.863259 4.335512 5.604717 18 H 4.858326 4.606224 3.430928 2.198845 2.716184 19 H 4.533084 3.319227 2.170368 2.827507 4.187920 6 7 8 9 10 6 C 0.000000 7 H 4.856970 0.000000 8 H 2.159553 4.770767 0.000000 9 H 3.413242 2.481477 2.482502 0.000000 10 C 4.269219 1.101516 4.667305 2.769464 0.000000 11 C 3.806130 3.847196 5.362488 4.629893 2.747112 12 H 2.160051 5.554869 4.308827 4.986211 4.626679 13 H 1.088568 5.924809 2.485048 4.308899 5.353868 14 H 4.559772 3.807526 5.976414 4.940550 2.752480 15 O 4.465067 3.653007 5.758452 4.797602 2.672872 16 S 4.905170 2.460386 5.571022 4.050770 1.868837 17 O 6.317535 2.891601 6.854547 5.027153 2.643708 18 H 4.090209 4.943399 5.926056 5.555168 3.846125 19 H 4.881732 1.749311 5.452123 3.571247 1.104692 11 12 13 14 15 11 C 0.000000 12 H 2.788802 0.000000 13 H 4.688657 2.487545 0.000000 14 H 1.104405 3.596518 5.481028 0.000000 15 O 1.441864 3.732135 5.354072 2.091817 0.000000 16 S 2.733590 4.873999 5.893541 3.072824 1.690372 17 O 3.773234 6.215917 7.327536 3.772579 2.716173 18 H 1.107089 2.504734 4.785216 1.802198 2.001308 19 H 2.749344 4.931572 5.960930 2.310668 2.944343 16 17 18 19 16 S 0.000000 17 O 1.456121 0.000000 18 H 3.594751 4.597238 0.000000 19 H 2.477710 2.866577 3.827827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959054 0.7332077 0.6077214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0415655874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704772228701E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133830 -0.000058252 0.002266541 2 6 0.000161037 -0.000501027 -0.000869960 3 6 0.001015347 -0.000612318 -0.003784791 4 6 0.001968646 -0.000342266 -0.003681875 5 6 0.000809667 -0.000091454 -0.000132854 6 6 -0.000647133 -0.000007906 0.002574822 7 1 -0.000081383 -0.000233188 -0.000268750 8 1 -0.000211025 0.000029462 0.000418362 9 1 -0.000020243 -0.000040003 -0.000018548 10 6 -0.000025268 -0.002431942 -0.001971039 11 6 0.000907638 0.000747913 -0.001822378 12 1 0.000037311 -0.000009660 0.000084175 13 1 -0.000142546 0.000023348 0.000448033 14 1 -0.000178096 0.000137682 -0.000059143 15 8 0.005154621 0.002447606 0.002322568 16 16 -0.005941614 -0.005305708 0.001359135 17 8 -0.001553599 0.006610927 0.003407640 18 1 0.000018087 0.000036750 -0.000212536 19 1 -0.000137618 -0.000399964 -0.000059404 ------------------------------------------------------------------- Cartesian Forces: Max 0.006610927 RMS 0.001986044 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003178908 at pt 36 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 = 0.26858 NET REACTION COORDINATE UP TO THIS POINT = 5.10951 # 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 -2.793799 -1.115876 -0.395270 2 6 0 -1.589316 -1.549427 0.163488 3 6 0 -0.618586 -0.608857 0.534714 4 6 0 -0.896180 0.769499 0.410854 5 6 0 -2.129279 1.196143 -0.092923 6 6 0 -3.064442 0.251429 -0.525452 7 1 0 0.939340 -2.083831 0.918872 8 1 0 -3.524992 -1.847676 -0.737353 9 1 0 -1.392044 -2.613315 0.277653 10 6 0 0.768979 -0.995902 0.877452 11 6 0 0.264835 1.701226 0.618739 12 1 0 -2.344635 2.259676 -0.185873 13 1 0 -4.001978 0.579626 -0.970949 14 1 0 0.684520 1.661745 1.639858 15 8 0 1.278540 1.339430 -0.338097 16 16 0 1.810233 -0.263677 -0.480893 17 8 0 3.184018 -0.554170 -0.093971 18 1 0 0.047259 2.754812 0.356413 19 1 0 1.097329 -0.620429 1.863453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419399 1.401712 0.000000 4 C 2.793821 2.432909 1.411477 0.000000 5 C 2.424548 2.809886 2.436010 1.398695 0.000000 6 C 1.399899 2.427698 2.801117 2.417939 1.397890 7 H 4.074338 2.692637 2.179509 3.430555 4.604170 8 H 1.089585 2.155762 3.405881 3.883123 3.410006 9 H 2.158718 1.088029 2.163832 3.421557 3.897795 10 C 3.785182 2.525409 1.480747 2.471257 3.761195 11 C 4.280131 3.769864 2.474667 1.503092 2.548206 12 H 3.411737 3.898953 3.424467 2.162113 1.089092 13 H 2.160054 3.411855 3.889326 3.404617 2.158246 14 H 4.894449 4.202574 2.841666 2.192069 3.337182 15 O 4.755601 4.101424 2.855995 2.369632 3.419630 16 S 4.683020 3.691248 2.655140 3.031061 4.219163 17 O 6.011704 4.882780 3.854612 4.319139 5.594168 18 H 4.859924 4.608912 3.433571 2.198751 2.714529 19 H 4.526386 3.312246 2.170263 2.831258 4.187879 6 7 8 9 10 6 C 0.000000 7 H 4.854872 0.000000 8 H 2.159456 4.767506 0.000000 9 H 3.413012 2.475251 2.483124 0.000000 10 C 4.268383 1.101965 4.665973 2.765105 0.000000 11 C 3.807252 3.856383 5.366235 4.634312 2.756010 12 H 2.160207 5.556169 4.309027 4.986815 4.628612 13 H 1.088648 5.923011 2.484729 4.308786 5.353589 14 H 4.553271 3.822839 5.973873 4.944073 2.766132 15 O 4.481110 3.662477 5.778492 4.809923 2.681601 16 S 4.902017 2.455760 5.571305 4.043608 1.861576 17 O 6.314936 2.899016 6.862792 5.031751 2.640303 18 H 4.089901 4.952235 5.927917 5.558289 3.854895 19 H 4.877226 1.748925 5.443912 3.561366 1.104984 11 12 13 14 15 11 C 0.000000 12 H 2.787221 0.000000 13 H 4.689434 2.487106 0.000000 14 H 1.104707 3.587004 5.472711 0.000000 15 O 1.440150 3.741314 5.372307 2.090228 0.000000 16 S 2.730987 4.870039 5.893480 3.077672 1.695004 17 O 3.757179 6.204207 7.327559 3.763500 2.697436 18 H 1.107338 2.502077 4.784312 1.802256 2.000426 19 H 2.762687 4.933747 5.956248 2.329963 2.953084 16 17 18 19 16 S 0.000000 17 O 1.456496 0.000000 18 H 3.594500 4.581644 0.000000 19 H 2.476179 2.861847 3.842664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003558 0.7343981 0.6075847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900087221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714043975585E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.001321450 -0.000036027 0.002021812 2 6 -0.000174022 -0.000431044 -0.000895999 3 6 0.000506713 -0.000609419 -0.002846584 4 6 0.001525530 -0.000365294 -0.003052301 5 6 0.000661001 -0.000127287 -0.000347806 6 6 -0.000834143 0.000055937 0.002409484 7 1 -0.000095724 -0.000196795 -0.000207953 8 1 -0.000208423 0.000034964 0.000369834 9 1 -0.000029382 -0.000037944 -0.000067695 10 6 -0.000368664 -0.002158766 -0.001441586 11 6 0.000813961 0.000364296 -0.001663664 12 1 0.000052551 -0.000008865 0.000011095 13 1 -0.000143672 0.000030330 0.000429122 14 1 -0.000152084 0.000099816 -0.000066723 15 8 0.004676056 0.001581265 0.002082029 16 16 -0.003773325 -0.003814859 0.000511066 17 8 -0.001048157 0.005935691 0.003013283 18 1 0.000036199 0.000005255 -0.000207365 19 1 -0.000122964 -0.000321253 -0.000050051 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935691 RMS 0.001615351 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003648333 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37834 # 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 -2.799530 -1.115855 -0.387454 2 6 0 -1.590518 -1.551108 0.160016 3 6 0 -0.617171 -0.611314 0.524456 4 6 0 -0.890694 0.767886 0.399500 5 6 0 -2.126862 1.195696 -0.094601 6 6 0 -3.068171 0.251743 -0.516016 7 1 0 0.934822 -2.092720 0.909570 8 1 0 -3.535908 -1.846448 -0.720865 9 1 0 -1.393840 -2.615160 0.273796 10 6 0 0.767218 -1.003964 0.871961 11 6 0 0.267805 1.702068 0.612319 12 1 0 -2.341898 2.259406 -0.186627 13 1 0 -4.010015 0.581489 -0.951342 14 1 0 0.678001 1.665870 1.637747 15 8 0 1.291932 1.343297 -0.332226 16 16 0 1.805690 -0.268649 -0.480426 17 8 0 3.181861 -0.537172 -0.085225 18 1 0 0.049094 2.754798 0.346501 19 1 0 1.091948 -0.634280 1.861564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418435 1.401225 0.000000 4 C 2.794894 2.434100 1.411603 0.000000 5 C 2.425184 2.810237 2.434683 1.398309 0.000000 6 C 1.399650 2.427086 2.799080 2.417846 1.398107 7 H 4.072091 2.689334 2.179807 3.431581 4.603906 8 H 1.089579 2.155857 3.405202 3.884214 3.410610 9 H 2.158965 1.088042 2.163664 3.422566 3.898162 10 C 3.784222 2.522925 1.480361 2.472113 3.761442 11 C 4.283548 3.773738 2.478435 1.503366 2.547661 12 H 3.412059 3.899327 3.423647 2.161983 1.089123 13 H 2.159681 3.411313 3.887435 3.404362 2.158129 14 H 4.892102 4.204618 2.846481 2.190990 3.330068 15 O 4.773944 4.114414 2.863405 2.372842 3.430220 16 S 4.683424 3.686339 2.645272 3.019795 4.214040 17 O 6.016914 4.885060 3.848357 4.303933 5.584394 18 H 4.861616 4.611283 3.436028 2.198597 2.712960 19 H 4.520353 3.306276 2.170132 2.834531 4.187616 6 7 8 9 10 6 C 0.000000 7 H 4.853118 0.000000 8 H 2.159432 4.765123 0.000000 9 H 3.412670 2.469781 2.483692 0.000000 10 C 4.267726 1.102223 4.665166 2.761146 0.000000 11 C 3.808585 3.864413 5.370063 4.638332 2.763953 12 H 2.160251 5.556937 4.309189 4.987204 4.629989 13 H 1.088721 5.921639 2.484508 4.308585 5.353509 14 H 4.546676 3.837081 5.971303 4.947737 2.778920 15 O 4.498419 3.670940 5.799445 4.821827 2.689800 16 S 4.901693 2.453107 5.574938 4.038807 1.856896 17 O 6.314338 2.908355 6.873620 5.038250 2.639053 18 H 4.089812 4.959838 5.929838 5.560917 3.862655 19 H 4.872833 1.748721 5.436482 3.553031 1.105182 11 12 13 14 15 11 C 0.000000 12 H 2.785586 0.000000 13 H 4.690467 2.486525 0.000000 14 H 1.105022 3.577768 5.464134 0.000000 15 O 1.438652 3.750357 5.392059 2.088483 0.000000 16 S 2.728170 4.866197 5.896349 3.082321 1.698317 17 O 3.740653 6.192176 7.329709 3.753843 2.677499 18 H 1.107580 2.499296 4.783726 1.802389 1.999413 19 H 2.774589 4.935565 5.951517 2.347793 2.960324 16 17 18 19 16 S 0.000000 17 O 1.456754 0.000000 18 H 3.593142 4.564831 0.000000 19 H 2.475486 2.857823 3.856009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058680 0.7349209 0.6071033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1133754835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721851739055E-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=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428659 0.000022950 0.001820495 2 6 -0.000438571 -0.000356878 -0.000812863 3 6 0.000193595 -0.000606500 -0.002233202 4 6 0.001140225 -0.000399284 -0.002534805 5 6 0.000503697 -0.000143577 -0.000460708 6 6 -0.000951771 0.000133344 0.002201010 7 1 -0.000087253 -0.000159573 -0.000178260 8 1 -0.000200432 0.000040641 0.000326497 9 1 -0.000045956 -0.000033724 -0.000086229 10 6 -0.000447191 -0.001796962 -0.001250000 11 6 0.000667391 0.000087343 -0.001483722 12 1 0.000059532 -0.000007875 -0.000035021 13 1 -0.000135637 0.000037824 0.000396523 14 1 -0.000132401 0.000067582 -0.000069991 15 8 0.003994302 0.000963273 0.001788925 16 16 -0.002050157 -0.002738428 0.000212138 17 8 -0.000572360 0.005163026 0.002640681 18 1 0.000039299 -0.000016315 -0.000188904 19 1 -0.000107653 -0.000256870 -0.000052565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163026 RMS 0.001323554 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004427563 at pt 72 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64728 # 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 -2.806658 -1.115528 -0.379051 2 6 0 -1.593005 -1.552747 0.156449 3 6 0 -0.616646 -0.614168 0.514650 4 6 0 -0.885902 0.765852 0.388287 5 6 0 -2.124739 1.195171 -0.096899 6 6 0 -3.073004 0.252461 -0.505927 7 1 0 0.930186 -2.101260 0.899736 8 1 0 -3.548382 -1.844715 -0.703547 9 1 0 -1.396912 -2.617072 0.268848 10 6 0 0.765049 -1.011842 0.866018 11 6 0 0.270517 1.701980 0.605619 12 1 0 -2.338465 2.259150 -0.189378 13 1 0 -4.019202 0.584098 -0.930387 14 1 0 0.671246 1.669084 1.635232 15 8 0 1.305152 1.345999 -0.326408 16 16 0 1.803112 -0.272835 -0.480166 17 8 0 3.180932 -0.519930 -0.076106 18 1 0 0.051125 2.753852 0.336042 19 1 0 1.086325 -0.647538 1.858934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400897 0.000000 4 C 2.796015 2.435086 1.411709 0.000000 5 C 2.425686 2.810335 2.433526 1.398012 0.000000 6 C 1.399440 2.426503 2.797556 2.417975 1.398289 7 H 4.070745 2.686975 2.180006 3.432214 4.603511 8 H 1.089572 2.156001 3.404897 3.885352 3.411113 9 H 2.159118 1.088060 2.163529 3.423386 3.898295 10 C 3.783918 2.521207 1.480097 2.472664 3.761515 11 C 4.286832 3.777263 2.481910 1.503620 2.547084 12 H 3.412276 3.899470 3.422904 2.161844 1.089165 13 H 2.159390 3.410829 3.886047 3.404336 2.158032 14 H 4.889501 4.206404 2.850897 2.189843 3.323012 15 O 4.792585 4.127371 2.871053 2.376569 3.440869 16 S 4.687253 3.684707 2.638446 3.010628 4.210695 17 O 6.024761 4.889914 3.844408 4.290459 5.576034 18 H 4.863166 4.613265 3.438224 2.198384 2.711330 19 H 4.514744 3.301010 2.169868 2.837280 4.187099 6 7 8 9 10 6 C 0.000000 7 H 4.851951 0.000000 8 H 2.159441 4.763812 0.000000 9 H 3.412299 2.465657 2.484132 0.000000 10 C 4.267476 1.102379 4.665072 2.758161 0.000000 11 C 3.809957 3.871215 5.373728 4.641977 2.770776 12 H 2.160220 5.557286 4.309289 4.987387 4.630880 13 H 1.088779 5.920891 2.484404 4.308371 5.353798 14 H 4.539912 3.850130 5.968412 4.951305 2.790673 15 O 4.516227 3.677992 5.820626 4.833364 2.696851 16 S 4.904397 2.451381 5.582042 4.036908 1.853623 17 O 6.316095 2.918686 6.887118 5.047142 2.639330 18 H 4.089750 4.966147 5.931612 5.563106 3.869239 19 H 4.868531 1.748642 5.429554 3.545971 1.105359 11 12 13 14 15 11 C 0.000000 12 H 2.783746 0.000000 13 H 4.691552 2.485914 0.000000 14 H 1.105337 3.568717 5.455264 0.000000 15 O 1.437312 3.758798 5.412396 2.086684 0.000000 16 S 2.725376 4.862938 5.902235 3.086597 1.700656 17 O 3.724533 6.180603 7.334208 3.744194 2.657610 18 H 1.107808 2.496185 4.783225 1.802544 1.998367 19 H 2.785063 4.936963 5.946734 2.364122 2.966108 16 17 18 19 16 S 0.000000 17 O 1.456951 0.000000 18 H 3.591168 4.547879 0.000000 19 H 2.474990 2.854477 3.867854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126722 0.7347674 0.6062493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142148020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728438150550E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458760 0.000088477 0.001663692 2 6 -0.000619229 -0.000282249 -0.000680905 3 6 0.000016773 -0.000587187 -0.001851182 4 6 0.000816811 -0.000416314 -0.002119710 5 6 0.000341676 -0.000139830 -0.000487862 6 6 -0.000998718 0.000203521 0.001964969 7 1 -0.000072894 -0.000128293 -0.000164811 8 1 -0.000188467 0.000045855 0.000293514 9 1 -0.000062337 -0.000027924 -0.000083757 10 6 -0.000420434 -0.001471928 -0.001191177 11 6 0.000493761 -0.000090123 -0.001293454 12 1 0.000057130 -0.000007434 -0.000055785 13 1 -0.000121822 0.000042987 0.000355278 14 1 -0.000116905 0.000041698 -0.000069599 15 8 0.003228997 0.000539752 0.001464993 16 16 -0.000671614 -0.001917477 0.000150040 17 8 -0.000162457 0.004345138 0.002327860 18 1 0.000033911 -0.000028608 -0.000163968 19 1 -0.000095422 -0.000210061 -0.000058136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345138 RMS 0.001089638 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005369156 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.91620 # 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 -2.815079 -1.114804 -0.369924 2 6 0 -1.596736 -1.554281 0.153032 3 6 0 -0.616757 -0.617357 0.504811 4 6 0 -0.881905 0.763427 0.377173 5 6 0 -2.123107 1.194643 -0.099564 6 6 0 -3.078845 0.253635 -0.495386 7 1 0 0.925672 -2.109471 0.888676 8 1 0 -3.562341 -1.842431 -0.685069 9 1 0 -1.401479 -2.618971 0.263596 10 6 0 0.762755 -1.019491 0.859164 11 6 0 0.272717 1.701100 0.598777 12 1 0 -2.334770 2.258967 -0.193349 13 1 0 -4.029274 0.587430 -0.908657 14 1 0 0.664197 1.671323 1.632360 15 8 0 1.317507 1.347689 -0.320960 16 16 0 1.802692 -0.276207 -0.479885 17 8 0 3.181399 -0.503064 -0.066501 18 1 0 0.052981 2.752161 0.325486 19 1 0 1.080415 -0.660576 1.855403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417692 1.400691 0.000000 4 C 2.796974 2.435774 1.411793 0.000000 5 C 2.425998 2.810242 2.432633 1.397787 0.000000 6 C 1.399263 2.426037 2.796587 2.418221 1.398430 7 H 4.070216 2.685507 2.180102 3.432566 4.603134 8 H 1.089568 2.156165 3.404862 3.886334 3.411455 9 H 2.159196 1.088077 2.163431 3.423955 3.898241 10 C 3.784262 2.520281 1.479977 2.473059 3.761615 11 C 4.289777 3.780351 2.485003 1.503826 2.546400 12 H 3.412361 3.899428 3.422314 2.161701 1.089212 13 H 2.159190 3.410477 3.885186 3.404447 2.157965 14 H 4.886410 4.207701 2.854867 2.188653 3.315999 15 O 4.810877 4.139917 2.878312 2.380371 3.451125 16 S 4.694587 3.686485 2.634339 3.003739 4.209506 17 O 6.035233 4.897329 3.842584 4.279169 5.569658 18 H 4.864440 4.614840 3.440109 2.198123 2.709592 19 H 4.509244 3.296045 2.169414 2.839656 4.186441 6 7 8 9 10 6 C 0.000000 7 H 4.851397 0.000000 8 H 2.159454 4.763428 0.000000 9 H 3.411960 2.462915 2.484412 0.000000 10 C 4.267733 1.102483 4.665655 2.756256 0.000000 11 C 3.811209 3.876963 5.377039 4.645244 2.776609 12 H 2.160146 5.557383 4.309313 4.987395 4.631494 13 H 1.088819 5.920740 2.484399 4.308188 5.354524 14 H 4.532935 3.862102 5.964945 4.954508 2.801433 15 O 4.533794 3.683573 5.841434 4.844479 2.702589 16 S 4.910232 2.450098 5.592740 4.038319 1.851214 17 O 6.320379 2.929370 6.903229 5.058537 2.640718 18 H 4.089596 4.971341 5.933131 5.564920 3.874783 19 H 4.864302 1.748657 5.422727 3.539627 1.105541 11 12 13 14 15 11 C 0.000000 12 H 2.781667 0.000000 13 H 4.692520 2.485366 0.000000 14 H 1.105638 3.559824 5.446123 0.000000 15 O 1.436107 3.766409 5.432444 2.084949 0.000000 16 S 2.722881 4.860844 5.911137 3.090408 1.702263 17 O 3.709631 6.170334 7.341131 3.735022 2.638964 18 H 1.108016 2.492747 4.782674 1.802697 1.997363 19 H 2.794458 4.938077 5.941924 2.379230 2.970841 16 17 18 19 16 S 0.000000 17 O 1.457115 0.000000 18 H 3.589028 4.531792 0.000000 19 H 2.474468 2.851781 3.878535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207385 0.7339507 0.6050075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927073553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734008252033E-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 -0.001425826 0.000140582 0.001536230 2 6 -0.000721951 -0.000211393 -0.000540383 3 6 -0.000076527 -0.000548280 -0.001605662 4 6 0.000553974 -0.000408560 -0.001782953 5 6 0.000187517 -0.000124066 -0.000453583 6 6 -0.000990524 0.000252721 0.001725757 7 1 -0.000059243 -0.000103431 -0.000161103 8 1 -0.000172757 0.000049919 0.000268569 9 1 -0.000073929 -0.000021731 -0.000071105 10 6 -0.000360092 -0.001211832 -0.001183614 11 6 0.000324962 -0.000191654 -0.001110014 12 1 0.000048098 -0.000007196 -0.000058638 13 1 -0.000105882 0.000045064 0.000310830 14 1 -0.000103076 0.000021688 -0.000066604 15 8 0.002483211 0.000262142 0.001129029 16 16 0.000394242 -0.001266989 0.000170259 17 8 0.000157971 0.003535713 0.002095128 18 1 0.000025405 -0.000033718 -0.000137770 19 1 -0.000085572 -0.000178981 -0.000064372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535713 RMS 0.000908319 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006381053 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18508 # 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 -2.824572 -1.113676 -0.360044 2 6 0 -1.601556 -1.555654 0.149934 3 6 0 -0.617312 -0.620751 0.494672 4 6 0 -0.878772 0.760716 0.366217 5 6 0 -2.122138 1.194173 -0.102307 6 6 0 -3.085526 0.255237 -0.484599 7 1 0 0.921361 -2.117408 0.875793 8 1 0 -3.577531 -1.839642 -0.665303 9 1 0 -1.407480 -2.620769 0.258598 10 6 0 0.760490 -1.026922 0.851113 11 6 0 0.274253 1.699594 0.591925 12 1 0 -2.331274 2.258894 -0.197758 13 1 0 -4.039935 0.591350 -0.886726 14 1 0 0.656965 1.672554 1.629151 15 8 0 1.328437 1.348538 -0.316255 16 16 0 1.804517 -0.278690 -0.479485 17 8 0 3.183267 -0.487239 -0.056209 18 1 0 0.054429 2.749938 0.315222 19 1 0 1.074257 -0.673817 1.850871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417749 1.400580 0.000000 4 C 2.797667 2.436137 1.411847 0.000000 5 C 2.426110 2.810014 2.432043 1.397626 0.000000 6 C 1.399119 2.425721 2.796141 2.418504 1.398522 7 H 4.070232 2.684688 2.180081 3.432746 4.602840 8 H 1.089567 2.156325 3.405016 3.887055 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898047 10 C 3.785115 2.520014 1.479988 2.473449 3.761890 11 C 4.292254 3.782942 2.487638 1.503961 2.545603 12 H 3.412317 3.899250 3.421912 2.161566 1.089256 13 H 2.159077 3.410276 3.884816 3.404630 2.157929 14 H 4.882732 4.208363 2.858333 2.187450 3.309110 15 O 4.828240 4.151689 2.884726 2.383920 3.460646 16 S 4.705308 3.691630 2.632725 2.999269 4.210725 17 O 6.048047 4.906989 3.842616 4.270362 5.565662 18 H 4.865402 4.616029 3.441654 2.197832 2.707799 19 H 4.503608 3.291018 2.168755 2.841902 4.185837 6 7 8 9 10 6 C 0.000000 7 H 4.851315 0.000000 8 H 2.159453 4.763629 0.000000 9 H 3.411685 2.461260 2.484527 0.000000 10 C 4.268477 1.102565 4.666739 2.755271 0.000000 11 C 3.812241 3.881860 5.379874 4.648103 2.781635 12 H 2.160049 5.557353 4.309263 4.987261 4.632032 13 H 1.088841 5.921005 2.484465 4.308050 5.355649 14 H 4.525810 3.873147 5.960787 4.957113 2.811268 15 O 4.550464 3.687747 5.861301 4.855007 2.707050 16 S 4.919108 2.449006 5.606918 4.043145 1.849414 17 O 6.327129 2.939779 6.921588 5.072082 2.642790 18 H 4.089323 4.975628 5.934374 5.566406 3.879480 19 H 4.860181 1.748745 5.415663 3.533408 1.105734 11 12 13 14 15 11 C 0.000000 12 H 2.779422 0.000000 13 H 4.693275 2.484935 0.000000 14 H 1.105911 3.551192 5.436866 0.000000 15 O 1.435039 3.773099 5.451440 2.083379 0.000000 16 S 2.720888 4.860398 5.922874 3.093634 1.703281 17 O 3.696577 6.162098 7.350358 3.726573 2.622612 18 H 1.108201 2.489147 4.782049 1.802836 1.996442 19 H 2.803218 4.939162 5.937175 2.393481 2.975057 16 17 18 19 16 S 0.000000 17 O 1.457261 0.000000 18 H 3.587053 4.517400 0.000000 19 H 2.473856 2.849507 3.888492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298586 0.7325232 0.6033939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493518832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738760869515E-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 -0.001346213 0.000170886 0.001421288 2 6 -0.000759998 -0.000148919 -0.000415152 3 6 -0.000123125 -0.000494589 -0.001430341 4 6 0.000349519 -0.000379790 -0.001502994 5 6 0.000054782 -0.000104491 -0.000382182 6 6 -0.000946665 0.000276160 0.001506794 7 1 -0.000048137 -0.000083401 -0.000162871 8 1 -0.000154085 0.000052206 0.000247385 9 1 -0.000079131 -0.000015958 -0.000056194 10 6 -0.000295898 -0.001010676 -0.001193513 11 6 0.000184860 -0.000240795 -0.000947437 12 1 0.000036151 -0.000006739 -0.000051479 13 1 -0.000090900 0.000044387 0.000268266 14 1 -0.000089100 0.000006876 -0.000061861 15 8 0.001831071 0.000092138 0.000799630 16 16 0.001159912 -0.000752762 0.000197954 17 8 0.000376584 0.002788946 0.001947297 18 1 0.000017036 -0.000033926 -0.000113600 19 1 -0.000076662 -0.000159554 -0.000070991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788946 RMS 0.000776143 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007332726 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45391 # 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 -2.834784 -1.112215 -0.349546 2 6 0 -1.607194 -1.556824 0.147230 3 6 0 -0.618172 -0.624189 0.484205 4 6 0 -0.876505 0.757872 0.355586 5 6 0 -2.121925 1.193795 -0.104834 6 6 0 -3.092817 0.257169 -0.473739 7 1 0 0.917282 -2.125090 0.860722 8 1 0 -3.593468 -1.836481 -0.644494 9 1 0 -1.414586 -2.622397 0.254136 10 6 0 0.758344 -1.034122 0.841752 11 6 0 0.275112 1.697637 0.585165 12 1 0 -2.328350 2.258934 -0.201937 13 1 0 -4.050880 0.595645 -0.865067 14 1 0 0.649840 1.672805 1.625608 15 8 0 1.337604 1.348743 -0.312658 16 16 0 1.808460 -0.280235 -0.478975 17 8 0 3.186328 -0.473031 -0.044999 18 1 0 0.055385 2.747400 0.305555 19 1 0 1.068020 -0.687562 1.845294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417990 1.400545 0.000000 4 C 2.798087 2.436214 1.411868 0.000000 5 C 2.426054 2.809696 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796125 2.418786 1.398568 7 H 4.070462 2.684208 2.179928 3.432827 4.602615 8 H 1.089567 2.156460 3.405290 3.887507 3.411634 9 H 2.159176 1.088105 2.163341 3.424331 3.897757 10 C 3.786272 2.520188 1.480095 2.473930 3.762391 11 C 4.294230 3.785021 2.489784 1.504024 2.544747 12 H 3.412171 3.898973 3.421680 2.161452 1.089294 13 H 2.159037 3.410201 3.884844 3.404845 2.157918 14 H 4.878542 4.208362 2.861265 2.186273 3.302508 15 O 4.844223 4.162410 2.890071 2.387040 3.469227 16 S 4.718967 3.699798 2.633355 2.997198 4.214340 17 O 6.062597 4.918273 3.844102 4.264059 5.564120 18 H 4.866093 4.616880 3.442849 2.197531 2.706064 19 H 4.497725 3.285698 2.167908 2.844237 4.185481 6 7 8 9 10 6 C 0.000000 7 H 4.851478 0.000000 8 H 2.159439 4.764015 0.000000 9 H 3.411475 2.460258 2.484497 0.000000 10 C 4.269589 1.102648 4.668080 2.754911 0.000000 11 C 3.813027 3.886072 5.382189 4.650522 2.786011 12 H 2.159942 5.557251 4.309153 4.987019 4.632621 13 H 1.088847 5.921434 2.484575 4.307953 5.357052 14 H 4.518713 3.883373 5.956015 4.958987 2.820223 15 O 4.565755 3.690665 5.879731 4.864747 2.710397 16 S 4.930654 2.447953 5.624066 4.051074 1.848083 17 O 6.335982 2.949270 6.941471 5.087009 2.645044 18 H 4.088976 4.979180 5.935376 5.567601 3.883499 19 H 4.856233 1.748883 5.408191 3.526854 1.105938 11 12 13 14 15 11 C 0.000000 12 H 2.777156 0.000000 13 H 4.693801 2.484629 0.000000 14 H 1.106146 3.543033 5.427754 0.000000 15 O 1.434121 3.778879 5.468828 2.082044 0.000000 16 S 2.719472 4.861823 5.937011 3.096132 1.703800 17 O 3.685660 6.156292 7.361505 3.718778 2.609269 18 H 1.108361 2.485626 4.781404 1.802961 1.995624 19 H 2.811726 4.940478 5.932606 2.407171 2.979257 16 17 18 19 16 S 0.000000 17 O 1.457404 0.000000 18 H 3.585434 4.505205 0.000000 19 H 2.473134 2.847184 3.898101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396948 0.7305930 0.6014692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9867398435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742884017471E-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=9.10D-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 -0.001236932 0.000180735 0.001308338 2 6 -0.000749283 -0.000098397 -0.000317116 3 6 -0.000144302 -0.000434243 -0.001288993 4 6 0.000199917 -0.000338732 -0.001267695 5 6 -0.000047418 -0.000085654 -0.000293187 6 6 -0.000883361 0.000277128 0.001322826 7 1 -0.000039698 -0.000066641 -0.000166278 8 1 -0.000134291 0.000052327 0.000226856 9 1 -0.000078540 -0.000011095 -0.000043444 10 6 -0.000238982 -0.000856405 -0.001202225 11 6 0.000084521 -0.000256433 -0.000813630 12 1 0.000024305 -0.000005894 -0.000040010 13 1 -0.000078450 0.000041770 0.000231244 14 1 -0.000074505 -0.000003458 -0.000056203 15 8 0.001309113 -0.000003977 0.000494626 16 16 0.001651583 -0.000362403 0.000203645 17 8 0.000493977 0.002149992 0.001872012 18 1 0.000010310 -0.000031288 -0.000093143 19 1 -0.000067966 -0.000147328 -0.000077624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149992 RMS 0.000684547 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008109538 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72276 # 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 -2.845301 -1.110535 -0.338690 2 6 0 -1.613313 -1.557785 0.144895 3 6 0 -0.619231 -0.627523 0.473540 4 6 0 -0.875016 0.755046 0.345471 5 6 0 -2.122446 1.193518 -0.106893 6 6 0 -3.100455 0.259302 -0.462917 7 1 0 0.913441 -2.132494 0.843441 8 1 0 -3.609567 -1.833114 -0.623172 9 1 0 -1.422325 -2.623817 0.250221 10 6 0 0.756358 -1.041065 0.831152 11 6 0 0.275417 1.695404 0.578554 12 1 0 -2.326206 2.259073 -0.205390 13 1 0 -4.061835 0.600093 -0.843953 14 1 0 0.643196 1.672188 1.621717 15 8 0 1.344939 1.348497 -0.310438 16 16 0 1.814169 -0.280888 -0.478426 17 8 0 3.190191 -0.460740 -0.032680 18 1 0 0.055895 2.744738 0.296649 19 1 0 1.061931 -0.701912 1.838707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418347 1.400569 0.000000 4 C 2.798302 2.436083 1.411852 0.000000 5 C 2.425883 2.809321 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796405 2.419056 1.398576 7 H 4.070624 2.683793 2.179644 3.432848 4.602401 8 H 1.089565 2.156563 3.405632 3.887751 3.411535 9 H 2.159097 1.088115 2.163336 3.424228 3.897403 10 C 3.787519 2.520572 1.480253 2.474527 3.763084 11 C 4.295755 3.786634 2.491468 1.504027 2.543909 12 H 3.411962 3.898631 3.421570 2.161364 1.089324 13 H 2.159050 3.410208 3.885145 3.405077 2.157925 14 H 4.874049 4.207797 2.863687 2.185159 3.296360 15 O 4.858574 4.171937 2.894346 2.389686 3.476810 16 S 4.734818 3.710340 2.635874 2.997280 4.220053 17 O 6.078078 4.930384 3.846527 4.259935 5.564727 18 H 4.866593 4.617466 3.443723 2.197237 2.704496 19 H 4.491603 3.280007 2.166916 2.846796 4.185483 6 7 8 9 10 6 C 0.000000 7 H 4.851662 0.000000 8 H 2.159417 4.764261 0.000000 9 H 3.411315 2.459494 2.484362 0.000000 10 C 4.270899 1.102743 4.669442 2.754858 0.000000 11 C 3.813602 3.889735 5.384021 4.652505 2.789869 12 H 2.159829 5.557087 4.309008 4.986702 4.633306 13 H 1.088842 5.921799 2.484711 4.307880 5.358578 14 H 4.511858 3.892858 5.950853 4.960145 2.828346 15 O 4.579424 3.692550 5.896403 4.873538 2.712870 16 S 4.944247 2.446852 5.643338 4.061420 1.847113 17 O 6.346321 2.957353 6.961953 5.102375 2.646984 18 H 4.088628 4.982143 5.936195 5.568543 3.886984 19 H 4.852511 1.749048 5.400311 3.519735 1.106150 11 12 13 14 15 11 C 0.000000 12 H 2.775020 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.106340 3.535548 5.419061 0.000000 15 O 1.433362 3.783845 5.484336 2.080971 0.000000 16 S 2.718583 4.865044 5.952912 3.097787 1.703906 17 O 3.676747 6.152873 7.373968 3.711279 2.599124 18 H 1.108496 2.482402 4.780813 1.803078 1.994912 19 H 2.820233 4.942190 5.928310 2.420490 2.983806 16 17 18 19 16 S 0.000000 17 O 1.457557 0.000000 18 H 3.584227 4.495259 0.000000 19 H 2.472292 2.844248 3.907614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498697 0.7283135 0.5993317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9098685439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746535793145E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-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 -0.001113823 0.000176859 0.001194480 2 6 -0.000706345 -0.000060891 -0.000249273 3 6 -0.000150571 -0.000374878 -0.001166353 4 6 0.000097984 -0.000294125 -0.001070876 5 6 -0.000117155 -0.000068866 -0.000200030 6 6 -0.000811684 0.000263775 0.001177316 7 1 -0.000033501 -0.000052314 -0.000168428 8 1 -0.000115430 0.000050355 0.000205885 9 1 -0.000073917 -0.000007364 -0.000034531 10 6 -0.000192288 -0.000738175 -0.001198869 11 6 0.000022930 -0.000252458 -0.000709917 12 1 0.000014292 -0.000004711 -0.000027455 13 1 -0.000068522 0.000038153 0.000201325 14 1 -0.000059843 -0.000010121 -0.000050614 15 8 0.000917431 -0.000055859 0.000226836 16 16 0.001919598 -0.000085651 0.000186958 17 8 0.000524760 0.001642511 0.001843843 18 1 0.000005604 -0.000027475 -0.000076864 19 1 -0.000059521 -0.000138765 -0.000083431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919598 RMS 0.000620896 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008698739 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.99169 # 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 -2.855753 -1.108741 -0.327767 2 6 0 -1.619592 -1.558556 0.142820 3 6 0 -0.620402 -0.630662 0.462843 4 6 0 -0.874147 0.752348 0.336005 5 6 0 -2.123590 1.193339 -0.108304 6 6 0 -3.108198 0.261530 -0.452160 7 1 0 0.909829 -2.139599 0.824230 8 1 0 -3.625315 -1.829678 -0.601924 9 1 0 -1.430234 -2.625033 0.246673 10 6 0 0.754542 -1.047742 0.819517 11 6 0 0.275361 1.693033 0.572085 12 1 0 -2.324880 2.259294 -0.207797 13 1 0 -4.072596 0.604533 -0.823425 14 1 0 0.637356 1.670873 1.617459 15 8 0 1.350587 1.347944 -0.309726 16 16 0 1.821179 -0.280791 -0.477911 17 8 0 3.194414 -0.450317 -0.019157 18 1 0 0.056083 2.742085 0.288507 19 1 0 1.056177 -0.716815 1.831225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418763 1.400637 0.000000 4 C 2.798393 2.435833 1.411803 0.000000 5 C 2.425654 2.808915 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796849 2.419316 1.398556 7 H 4.070549 2.683263 2.179243 3.432826 4.602144 8 H 1.089559 2.156635 3.406005 3.887865 3.411374 9 H 2.158987 1.088124 2.163348 3.424020 3.897013 10 C 3.788695 2.520984 1.480420 2.475225 3.763899 11 C 4.296923 3.787869 2.492766 1.503992 2.543146 12 H 3.411727 3.898249 3.421527 2.161303 1.089347 13 H 2.159095 3.410251 3.885593 3.405320 2.157942 14 H 4.869493 4.206850 2.865686 2.184137 3.290763 15 O 4.871235 4.180252 2.897679 2.391892 3.483444 16 S 4.752024 3.722485 2.639838 2.999102 4.227395 17 O 6.093708 4.942578 3.849372 4.257432 5.566930 18 H 4.866974 4.617859 3.444335 2.196961 2.703155 19 H 4.485315 3.273986 2.165828 2.849610 4.185855 6 7 8 9 10 6 C 0.000000 7 H 4.851714 0.000000 8 H 2.159396 4.764189 0.000000 9 H 3.411183 2.458681 2.484167 0.000000 10 C 4.272249 1.102855 4.670660 2.754858 0.000000 11 C 3.814021 3.892968 5.385450 4.654099 2.793329 12 H 2.159714 5.556859 4.308848 4.986340 4.634080 13 H 1.088831 5.921958 2.484856 4.307816 5.360087 14 H 4.505413 3.901686 5.945577 4.960724 2.835721 15 O 4.591444 3.693655 5.911199 4.881300 2.714733 16 S 4.959186 2.445670 5.663808 4.073349 1.846415 17 O 6.357447 2.963833 6.982188 5.117364 2.648257 18 H 4.088327 4.984649 5.936883 5.569276 3.890065 19 H 4.849024 1.749220 5.392129 3.512028 1.106368 11 12 13 14 15 11 C 0.000000 12 H 2.773106 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.106498 3.528830 5.410975 0.000000 15 O 1.432756 3.788140 5.497951 2.080149 0.000000 16 S 2.718092 4.869784 5.969904 3.098548 1.703678 17 O 3.669385 6.151437 7.387083 3.703579 2.591885 18 H 1.108607 2.479594 4.780325 1.803188 1.994305 19 H 2.828865 4.944329 5.924310 2.433549 2.988910 16 17 18 19 16 S 0.000000 17 O 1.457728 0.000000 18 H 3.583397 4.487227 0.000000 19 H 2.471327 2.840244 3.917162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600677 0.7258449 0.5970893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8248934589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749832536940E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-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 -0.000989116 0.000166453 0.001081419 2 6 -0.000646223 -0.000034855 -0.000208691 3 6 -0.000147370 -0.000321237 -0.001057391 4 6 0.000033245 -0.000251957 -0.000907364 5 6 -0.000158779 -0.000054023 -0.000110764 6 6 -0.000738382 0.000244683 0.001065453 7 1 -0.000029004 -0.000040194 -0.000167919 8 1 -0.000098741 0.000046878 0.000184767 9 1 -0.000067178 -0.000004714 -0.000029470 10 6 -0.000155311 -0.000647160 -0.001179147 11 6 -0.000008186 -0.000238437 -0.000632514 12 1 0.000006682 -0.000003362 -0.000015341 13 1 -0.000060339 0.000034319 0.000178213 14 1 -0.000045955 -0.000013971 -0.000045917 15 8 0.000633321 -0.000085672 0.000001185 16 16 0.002026870 0.000093277 0.000160311 17 8 0.000493485 0.001265280 0.001835245 18 1 0.000002706 -0.000023599 -0.000064456 19 1 -0.000051725 -0.000131709 -0.000087620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026870 RMS 0.000573681 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009185410 at pt 36 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.26072 # 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 -2.865881 -1.106899 -0.317015 2 6 0 -1.625790 -1.559168 0.140854 3 6 0 -0.621617 -0.633570 0.452243 4 6 0 -0.873723 0.749829 0.327244 5 6 0 -2.125206 1.193255 -0.108964 6 6 0 -3.115866 0.263788 -0.441440 7 1 0 0.906415 -2.146410 0.803510 8 1 0 -3.640373 -1.826254 -0.581229 9 1 0 -1.437971 -2.626069 0.243222 10 6 0 0.752885 -1.054173 0.807106 11 6 0 0.275131 1.690623 0.565714 12 1 0 -2.324291 2.259594 -0.208980 13 1 0 -4.083042 0.608891 -0.803375 14 1 0 0.632534 1.669051 1.612813 15 8 0 1.354791 1.347159 -0.310531 16 16 0 1.829044 -0.280136 -0.477471 17 8 0 3.198621 -0.441461 -0.004441 18 1 0 0.056084 2.739514 0.281015 19 1 0 1.050853 -0.732155 1.823011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419198 1.400735 0.000000 4 C 2.798429 2.435532 1.411728 0.000000 5 C 2.425406 2.808497 2.431671 1.397539 0.000000 6 C 1.398842 2.425399 2.797356 2.419569 1.398519 7 H 4.070181 2.682541 2.178750 3.432772 4.601815 8 H 1.089550 2.156684 3.406384 3.887915 3.411188 9 H 2.158858 1.088133 2.163371 3.423759 3.896609 10 C 3.789709 2.521310 1.480571 2.475994 3.764774 11 C 4.297825 3.788819 2.493774 1.503937 2.542476 12 H 3.411490 3.897849 3.421507 2.161267 1.089365 13 H 2.159158 3.410298 3.886097 3.405568 2.157964 14 H 4.865083 4.205720 2.867382 2.183223 3.285730 15 O 4.882265 4.187403 2.900224 2.393707 3.489226 16 S 4.769863 3.735522 2.644811 3.002223 4.235891 17 O 6.108902 4.954323 3.852231 4.255957 5.570131 18 H 4.867279 4.618117 3.444749 2.196707 2.702041 19 H 4.478945 3.267724 2.164689 2.852646 4.186536 6 7 8 9 10 6 C 0.000000 7 H 4.851566 0.000000 8 H 2.159381 4.763747 0.000000 9 H 3.411066 2.457670 2.483948 0.000000 10 C 4.273537 1.102980 4.671649 2.754755 0.000000 11 C 3.814325 3.895881 5.386565 4.655379 2.796502 12 H 2.159599 5.556570 4.308688 4.985955 4.634921 13 H 1.088817 5.921861 2.485002 4.307752 5.361494 14 H 4.499468 3.909952 5.940430 4.960930 2.842463 15 O 4.601913 3.694205 5.924145 4.888016 2.716210 16 S 4.974865 2.444408 5.684696 4.086096 1.845911 17 O 6.368758 2.968812 7.001584 5.131455 2.648707 18 H 4.088083 4.986814 5.937466 5.569839 3.892860 19 H 4.845739 1.749389 5.383774 3.503839 1.106591 11 12 13 14 15 11 C 0.000000 12 H 2.771440 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.106624 3.522852 5.403569 0.000000 15 O 1.432285 3.791899 5.509806 2.079548 0.000000 16 S 2.717862 4.875706 5.987432 3.098428 1.703195 17 O 3.663011 6.151430 7.400280 3.695209 2.586998 18 H 1.108696 2.477217 4.779939 1.803294 1.993796 19 H 2.837673 4.946832 5.920573 2.446418 2.994649 16 17 18 19 16 S 0.000000 17 O 1.457918 0.000000 18 H 3.582873 4.480583 0.000000 19 H 2.470246 2.834958 3.926805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700825 0.7233192 0.5948330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7374693640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000497 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752852077001E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000870640 0.000154618 0.000971929 2 6 -0.000580230 -0.000017365 -0.000189441 3 6 -0.000138343 -0.000275202 -0.000960361 4 6 -0.000005452 -0.000214996 -0.000771489 5 6 -0.000179276 -0.000040670 -0.000029425 6 6 -0.000667420 0.000225571 0.000979163 7 1 -0.000025729 -0.000030211 -0.000164609 8 1 -0.000084524 0.000042683 0.000164237 9 1 -0.000059796 -0.000002913 -0.000027502 10 6 -0.000126420 -0.000576305 -0.001143700 11 6 -0.000018798 -0.000220489 -0.000575328 12 1 0.000001338 -0.000002029 -0.000004286 13 1 -0.000053205 0.000030759 0.000160617 14 1 -0.000033426 -0.000015821 -0.000042421 15 8 0.000428213 -0.000106988 -0.000183978 16 16 0.002031173 0.000194705 0.000135769 17 8 0.000426264 0.001000003 0.001825934 18 1 0.000001197 -0.000020207 -0.000055238 19 1 -0.000044927 -0.000125142 -0.000089869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031173 RMS 0.000535433 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009665512 at pt 36 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52982 # 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 -2.875534 -1.105040 -0.306607 2 6 0 -1.631753 -1.559651 0.138847 3 6 0 -0.622826 -0.636254 0.441819 4 6 0 -0.873593 0.747504 0.319190 5 6 0 -2.127153 1.193268 -0.108822 6 6 0 -3.123341 0.266059 -0.430713 7 1 0 0.903161 -2.152946 0.781716 8 1 0 -3.654567 -1.822869 -0.561410 9 1 0 -1.445330 -2.626959 0.239600 10 6 0 0.751368 -1.060393 0.794169 11 6 0 0.274876 1.688227 0.559385 12 1 0 -2.324312 2.259976 -0.208860 13 1 0 -4.093110 0.613158 -0.783645 14 1 0 0.628833 1.666893 1.607762 15 8 0 1.357787 1.346157 -0.312799 16 16 0 1.837417 -0.279124 -0.477105 17 8 0 3.202556 -0.433767 0.011369 18 1 0 0.056014 2.737051 0.274018 19 1 0 1.045969 -0.747805 1.814239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419627 1.400853 0.000000 4 C 2.798448 2.435220 1.411633 0.000000 5 C 2.425163 2.808082 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797866 2.419816 1.398471 7 H 4.069531 2.681616 2.178192 3.432695 4.601413 8 H 1.089539 2.156715 3.406755 3.887942 3.410999 9 H 2.158718 1.088141 2.163403 3.423480 3.896205 10 C 3.790530 2.521502 1.480694 2.476812 3.765669 11 C 4.298531 3.789565 2.494575 1.503873 2.541895 12 H 3.411265 3.897446 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886600 3.405816 2.157985 14 H 4.860967 4.204586 2.868894 2.182424 3.281225 15 O 4.891770 4.193454 2.902108 2.395173 3.494251 16 S 4.787808 3.748904 2.650426 3.006264 4.245160 17 O 6.123307 4.965320 3.854846 4.255014 5.573822 18 H 4.867521 4.618277 3.445021 2.196476 2.701120 19 H 4.472559 3.261323 2.163528 2.855843 4.187437 6 7 8 9 10 6 C 0.000000 7 H 4.851214 0.000000 8 H 2.159376 4.762963 0.000000 9 H 3.410952 2.456417 2.483728 0.000000 10 C 4.274714 1.103117 4.672390 2.754479 0.000000 11 C 3.814543 3.898562 5.387439 4.656415 2.799479 12 H 2.159484 5.556231 4.308537 4.985565 4.635809 13 H 1.088802 5.921520 2.485143 4.307682 5.362764 14 H 4.494054 3.917751 5.935592 4.960966 2.848691 15 O 4.610968 3.694370 5.935338 4.893696 2.717463 16 S 4.990841 2.443086 5.705448 4.099075 1.845540 17 O 6.379825 2.972579 7.019816 5.144416 2.648350 18 H 4.087878 4.988736 5.937948 5.570262 3.895466 19 H 4.842610 1.749548 5.375361 3.495322 1.106817 11 12 13 14 15 11 C 0.000000 12 H 2.769996 0.000000 13 H 4.694551 2.484156 0.000000 14 H 1.106723 3.517517 5.396844 0.000000 15 O 1.431926 3.795224 5.520078 2.079134 0.000000 16 S 2.717778 4.882517 6.005104 3.097471 1.702522 17 O 3.657115 6.152319 7.413153 3.685824 2.583871 18 H 1.108768 2.475222 4.779624 1.803394 1.993377 19 H 2.846665 4.949593 5.917039 2.459147 3.001033 16 17 18 19 16 S 0.000000 17 O 1.458124 0.000000 18 H 3.582582 4.474796 0.000000 19 H 2.469070 2.828396 3.936562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798055 0.7208272 0.5926271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6518311506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755644987051E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-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 -0.000762423 0.000143996 0.000868186 2 6 -0.000515495 -0.000005610 -0.000185004 3 6 -0.000126277 -0.000236690 -0.000874005 4 6 -0.000027317 -0.000183814 -0.000657762 5 6 -0.000185419 -0.000028507 0.000042445 6 6 -0.000601010 0.000209042 0.000910730 7 1 -0.000023300 -0.000022181 -0.000159015 8 1 -0.000072585 0.000038393 0.000144883 9 1 -0.000052669 -0.000001668 -0.000027677 10 6 -0.000103869 -0.000520136 -0.001095852 11 6 -0.000017235 -0.000202185 -0.000532349 12 1 -0.000002164 -0.000000831 0.000005512 13 1 -0.000046742 0.000027671 0.000147057 14 1 -0.000022485 -0.000016366 -0.000040038 15 8 0.000277951 -0.000126579 -0.000333503 16 16 0.001975709 0.000239550 0.000119746 17 8 0.000343930 0.000822076 0.001805417 18 1 0.000000649 -0.000017453 -0.000048450 19 1 -0.000039249 -0.000118708 -0.000090320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975709 RMS 0.000502297 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010198501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79898 # 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 -2.884643 -1.103168 -0.296655 2 6 0 -1.637400 -1.560028 0.136675 3 6 0 -0.623996 -0.638735 0.431612 4 6 0 -0.873647 0.745363 0.311822 5 6 0 -2.129313 1.193382 -0.107869 6 6 0 -3.130557 0.268346 -0.419939 7 1 0 0.900025 -2.159236 0.759227 8 1 0 -3.667833 -1.819521 -0.542668 9 1 0 -1.452214 -2.627731 0.235585 10 6 0 0.749969 -1.066444 0.780919 11 6 0 0.274696 1.685871 0.553046 12 1 0 -2.324809 2.260452 -0.207414 13 1 0 -4.102774 0.617361 -0.764094 14 1 0 0.626283 1.664532 1.602300 15 8 0 1.359770 1.344922 -0.316442 16 16 0 1.846053 -0.277927 -0.476786 17 8 0 3.206072 -0.426836 0.028129 18 1 0 0.055961 2.734695 0.267364 19 1 0 1.041485 -0.763660 1.805073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420041 1.400985 0.000000 4 C 2.798467 2.434917 1.411524 0.000000 5 C 2.424934 2.807676 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798353 2.420054 1.398416 7 H 4.068646 2.680513 2.177590 3.432605 4.600956 8 H 1.089527 2.156733 3.407113 3.887963 3.410817 9 H 2.158571 1.088149 2.163441 3.423203 3.895809 10 C 3.791164 2.521549 1.480787 2.477665 3.766567 11 C 4.299088 3.790163 2.495233 1.503807 2.541380 12 H 3.411058 3.897050 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887079 3.406059 2.158003 14 H 4.857242 4.203582 2.870321 2.181741 3.277189 15 O 4.899855 4.198462 2.903413 2.396318 3.498595 16 S 4.805514 3.762255 2.656410 3.010946 4.254925 17 O 6.136752 4.975453 3.857087 4.254250 5.577628 18 H 4.867696 4.618355 3.445192 2.196267 2.700346 19 H 4.466208 3.254871 2.162367 2.859139 4.188475 6 7 8 9 10 6 C 0.000000 7 H 4.850689 0.000000 8 H 2.159379 4.761897 0.000000 9 H 3.410838 2.454937 2.483516 0.000000 10 C 4.275770 1.103260 4.672898 2.754018 0.000000 11 C 3.814685 3.901077 5.388125 4.657270 2.802329 12 H 2.159371 5.555862 4.308397 4.985179 4.636734 13 H 1.088788 5.920979 2.485276 4.307604 5.363895 14 H 4.489168 3.925164 5.931184 4.961006 2.854504 15 O 4.618740 3.694260 5.944886 4.898363 2.718593 16 S 5.006825 2.441725 5.725713 4.111887 1.845260 17 O 6.390376 2.975495 7.036757 5.156220 2.647307 18 H 4.087684 4.990485 5.938323 5.570567 3.897954 19 H 4.839592 1.749697 5.366974 3.486630 1.107046 11 12 13 14 15 11 C 0.000000 12 H 2.768731 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.106798 3.512710 5.390766 0.000000 15 O 1.431657 3.798185 5.528935 2.078876 0.000000 16 S 2.717760 4.889992 6.022676 3.095737 1.701711 17 O 3.651306 6.153670 7.425442 3.675207 2.581993 18 H 1.108824 2.473538 4.779339 1.803488 1.993042 19 H 2.855825 4.952504 5.913648 2.471766 3.008030 16 17 18 19 16 S 0.000000 17 O 1.458343 0.000000 18 H 3.582469 4.469419 0.000000 19 H 2.467822 2.820712 3.946428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891920 0.7184227 0.5905117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5707154747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758245347704E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665920 0.000135436 0.000771580 2 6 -0.000455805 0.000002500 -0.000189677 3 6 -0.000113081 -0.000204689 -0.000797060 4 6 -0.000038822 -0.000157996 -0.000561638 5 6 -0.000182502 -0.000017415 0.000104600 6 6 -0.000540130 0.000195629 0.000854253 7 1 -0.000021438 -0.000015817 -0.000151852 8 1 -0.000062597 0.000034367 0.000127036 9 1 -0.000046234 -0.000000743 -0.000029141 10 6 -0.000086127 -0.000474598 -0.001039759 11 6 -0.000009202 -0.000185321 -0.000498858 12 1 -0.000004273 0.000000162 0.000014030 13 1 -0.000040815 0.000025062 0.000136280 14 1 -0.000013134 -0.000016127 -0.000038514 15 8 0.000165373 -0.000146883 -0.000452763 16 16 0.001888869 0.000246315 0.000113482 17 8 0.000259754 0.000707755 0.001770744 18 1 0.000000720 -0.000015298 -0.000043407 19 1 -0.000034635 -0.000112337 -0.000089335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888869 RMS 0.000472549 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010799194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.06816 # 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 -2.893189 -1.101277 -0.287230 2 6 0 -1.642700 -1.560314 0.134250 3 6 0 -0.625108 -0.641041 0.421643 4 6 0 -0.873807 0.743387 0.305109 5 6 0 -2.131599 1.193600 -0.106116 6 6 0 -3.137479 0.270666 -0.409095 7 1 0 0.896972 -2.165310 0.736352 8 1 0 -3.680172 -1.816195 -0.525120 9 1 0 -1.458594 -2.628408 0.231019 10 6 0 0.748668 -1.072361 0.767530 11 6 0 0.274655 1.683560 0.546664 12 1 0 -2.325663 2.261032 -0.204657 13 1 0 -4.112025 0.621537 -0.744621 14 1 0 0.624869 1.662063 1.596432 15 8 0 1.360891 1.343420 -0.321364 16 16 0 1.854791 -0.276680 -0.476481 17 8 0 3.209097 -0.420328 0.045676 18 1 0 0.055988 2.732429 0.260932 19 1 0 1.037344 -0.779628 1.795653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420436 1.401125 0.000000 4 C 2.798492 2.434631 1.411407 0.000000 5 C 2.424723 2.807284 2.431861 1.397798 0.000000 6 C 1.398841 2.425299 2.798810 2.420282 1.398356 7 H 4.067580 2.679268 2.176963 3.432513 4.600464 8 H 1.089514 2.156742 3.407457 3.887984 3.410646 9 H 2.158420 1.088156 2.163485 3.422933 3.895426 10 C 3.791632 2.521464 1.480856 2.478547 3.767462 11 C 4.299527 3.790654 2.495791 1.503741 2.540913 12 H 3.410869 3.896664 3.421427 2.161249 1.089396 13 H 2.159364 3.410346 3.887527 3.406294 2.158016 14 H 4.853963 4.202803 2.871734 2.181171 3.273567 15 O 4.906619 4.202477 2.904193 2.397162 3.502323 16 S 4.822768 3.775334 2.662571 3.016068 4.264997 17 O 6.149180 4.984712 3.858911 4.253427 5.581294 18 H 4.867795 4.618359 3.445289 2.196078 2.699677 19 H 4.459927 3.248440 2.161217 2.862480 4.189577 6 7 8 9 10 6 C 0.000000 7 H 4.850032 0.000000 8 H 2.159389 4.760613 0.000000 9 H 3.410723 2.453265 2.483314 0.000000 10 C 4.276716 1.103405 4.673206 2.753385 0.000000 11 C 3.814761 3.903468 5.388660 4.657988 2.805098 12 H 2.159259 5.555482 4.308268 4.984802 4.637690 13 H 1.088774 5.920291 2.485400 4.307519 5.364907 14 H 4.484795 3.932246 5.927278 4.961180 2.859979 15 O 4.625347 3.693937 5.952898 4.902045 2.719652 16 S 5.022637 2.440349 5.745284 4.124282 1.845042 17 O 6.400259 2.977906 7.052395 5.166944 2.645739 18 H 4.087474 4.992107 5.938581 5.570766 3.900369 19 H 4.836649 1.749839 5.358676 3.477898 1.107277 11 12 13 14 15 11 C 0.000000 12 H 2.767600 0.000000 13 H 4.694494 2.484069 0.000000 14 H 1.106853 3.508322 5.385294 0.000000 15 O 1.431460 3.800831 5.536522 2.078751 0.000000 16 S 2.717756 4.897966 6.039999 3.093283 1.700800 17 O 3.645310 6.155155 7.436995 3.663253 2.580967 18 H 1.108866 2.472094 4.779052 1.803572 1.992784 19 H 2.865129 4.955469 5.910352 2.484287 3.015589 16 17 18 19 16 S 0.000000 17 O 1.458570 0.000000 18 H 3.582487 4.464114 0.000000 19 H 2.466529 2.812121 3.956384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982306 0.7161342 0.5885092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4956900046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760677900724E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581152 0.000128959 0.000682827 2 6 -0.000402558 0.000008285 -0.000198981 3 6 -0.000100007 -0.000178093 -0.000728345 4 6 -0.000044059 -0.000136691 -0.000479737 5 6 -0.000174080 -0.000007449 0.000157375 6 6 -0.000485026 0.000184761 0.000805670 7 1 -0.000019957 -0.000010811 -0.000143797 8 1 -0.000054254 0.000030746 0.000110833 9 1 -0.000040650 0.000000037 -0.000031208 10 6 -0.000071942 -0.000436800 -0.000979351 11 6 0.000001760 -0.000170544 -0.000471588 12 1 -0.000005377 0.000000930 0.000021320 13 1 -0.000035372 0.000022848 0.000127378 14 1 -0.000005260 -0.000015465 -0.000037609 15 8 0.000079377 -0.000168011 -0.000546343 16 16 0.001787701 0.000229665 0.000115219 17 8 0.000180616 0.000637364 0.001723234 18 1 0.000001156 -0.000013646 -0.000039592 19 1 -0.000030916 -0.000106086 -0.000087307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787701 RMS 0.000445456 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011449055 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33737 # 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 -2.901178 -1.099357 -0.278370 2 6 0 -1.647646 -1.560521 0.131518 3 6 0 -0.626151 -0.643197 0.411923 4 6 0 -0.874020 0.741556 0.299018 5 6 0 -2.133943 1.193923 -0.103591 6 6 0 -3.144089 0.273030 -0.398174 7 1 0 0.893974 -2.171189 0.713326 8 1 0 -3.691618 -1.812875 -0.508821 9 1 0 -1.464482 -2.629006 0.225808 10 6 0 0.747450 -1.078171 0.754133 11 6 0 0.274789 1.681292 0.540219 12 1 0 -2.326773 2.261723 -0.200630 13 1 0 -4.120863 0.625716 -0.725170 14 1 0 0.624547 1.659551 1.590173 15 8 0 1.361269 1.341622 -0.327460 16 16 0 1.863524 -0.275482 -0.476154 17 8 0 3.211604 -0.413978 0.063851 18 1 0 0.056136 2.730235 0.254628 19 1 0 1.033488 -0.795641 1.786089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420812 1.401272 0.000000 4 C 2.798519 2.434360 1.411285 0.000000 5 C 2.424527 2.806905 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799240 2.420498 1.398291 7 H 4.066382 2.677919 2.176324 3.432424 4.599958 8 H 1.089501 2.156742 3.407786 3.888005 3.410483 9 H 2.158266 1.088164 2.163533 3.422673 3.895056 10 C 3.791965 2.521269 1.480909 2.479456 3.768359 11 C 4.299868 3.791061 2.496278 1.503677 2.540474 12 H 3.410695 3.896290 3.421388 2.161261 1.089402 13 H 2.159430 3.410329 3.887947 3.406519 2.158025 14 H 4.851161 4.202309 2.873181 2.180711 3.270308 15 O 4.912152 4.205551 2.904485 2.397722 3.505487 16 S 4.839450 3.787995 2.668778 3.021490 4.275243 17 O 6.160597 4.993140 3.860318 4.252397 5.584644 18 H 4.867810 4.618292 3.445331 2.195907 2.699079 19 H 4.453743 3.242087 2.160086 2.865822 4.190689 6 7 8 9 10 6 C 0.000000 7 H 4.849288 0.000000 8 H 2.159405 4.759169 0.000000 9 H 3.410608 2.451446 2.483120 0.000000 10 C 4.277574 1.103550 4.673347 2.752610 0.000000 11 C 3.814775 3.905761 5.389070 4.658603 2.807812 12 H 2.159150 5.555109 4.308147 4.984438 4.638675 13 H 1.088761 5.919505 2.485515 4.307427 5.365822 14 H 4.480913 3.939039 5.923918 4.961578 2.865169 15 O 4.630890 3.693432 5.959481 4.904779 2.720664 16 S 5.038168 2.438975 5.764048 4.136116 1.844868 17 O 6.409390 2.980104 7.066777 5.176713 2.643803 18 H 4.087230 4.993630 5.938718 5.570869 3.902740 19 H 4.833758 1.749976 5.350514 3.469230 1.107508 11 12 13 14 15 11 C 0.000000 12 H 2.766564 0.000000 13 H 4.694380 2.484034 0.000000 14 H 1.106891 3.504265 5.380386 0.000000 15 O 1.431322 3.803199 5.542966 2.078739 0.000000 16 S 2.717730 4.906313 6.056984 3.090166 1.699822 17 O 3.638951 6.156536 7.447724 3.649937 2.580502 18 H 1.108897 2.470833 4.778737 1.803645 1.992598 19 H 2.874546 4.958415 5.907115 2.496715 3.023644 16 17 18 19 16 S 0.000000 17 O 1.458803 0.000000 18 H 3.582601 4.458638 0.000000 19 H 2.465212 2.802848 3.966408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069240 0.7139744 0.5866312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4275340696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000371 -0.000201 -0.000135 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762961969646E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507366 0.000124099 0.000602329 2 6 -0.000356003 0.000012540 -0.000209776 3 6 -0.000087670 -0.000155844 -0.000666843 4 6 -0.000045461 -0.000119129 -0.000409656 5 6 -0.000162497 0.000001283 0.000201272 6 6 -0.000435410 0.000175662 0.000762412 7 1 -0.000018723 -0.000006874 -0.000135390 8 1 -0.000047273 0.000027573 0.000096310 9 1 -0.000035902 0.000000759 -0.000033408 10 6 -0.000060400 -0.000404762 -0.000917803 11 6 0.000013618 -0.000157879 -0.000448445 12 1 -0.000005764 0.000001449 0.000027435 13 1 -0.000030408 0.000020930 0.000119736 14 1 0.000001265 -0.000014590 -0.000037131 15 8 0.000012958 -0.000189064 -0.000617909 16 16 0.001681977 0.000200510 0.000122320 17 8 0.000109179 0.000595759 0.001665778 18 1 0.000001790 -0.000012393 -0.000036633 19 1 -0.000027907 -0.000100030 -0.000084597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681977 RMS 0.000420661 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012128934 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.60658 # 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 -2.908631 -1.097402 -0.270091 2 6 0 -1.652252 -1.560654 0.128453 3 6 0 -0.627120 -0.645226 0.402458 4 6 0 -0.874249 0.739850 0.293511 5 6 0 -2.136296 1.194347 -0.100338 6 6 0 -3.150382 0.275449 -0.387184 7 1 0 0.891014 -2.176893 0.690321 8 1 0 -3.702225 -1.809551 -0.493780 9 1 0 -1.469913 -2.629534 0.219913 10 6 0 0.746304 -1.083895 0.740822 11 6 0 0.275116 1.679062 0.533701 12 1 0 -2.328055 2.262523 -0.195398 13 1 0 -4.129289 0.629919 -0.705720 14 1 0 0.625252 1.657046 1.583547 15 8 0 1.361003 1.339507 -0.334617 16 16 0 1.872182 -0.274395 -0.475781 17 8 0 3.213585 -0.407597 0.082508 18 1 0 0.056432 2.728095 0.248386 19 1 0 1.029865 -0.811644 1.776466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421173 1.401422 0.000000 4 C 2.798545 2.434101 1.411162 0.000000 5 C 2.424342 2.806542 2.431964 1.398015 0.000000 6 C 1.398883 2.425190 2.799648 2.420701 1.398222 7 H 4.065095 2.676499 2.175684 3.432346 4.599458 8 H 1.089488 2.156736 3.408103 3.888022 3.410328 9 H 2.158111 1.088171 2.163585 3.422422 3.894701 10 C 3.792187 2.520986 1.480951 2.480388 3.769260 11 C 4.300126 3.791402 2.496712 1.503613 2.540051 12 H 3.410534 3.895930 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888347 3.406733 2.158028 14 H 4.848844 4.202132 2.874693 2.180354 3.267369 15 O 4.916551 4.207740 2.904321 2.398018 3.508142 16 S 4.855494 3.800158 2.674945 3.027109 4.285564 17 O 6.171037 5.000803 3.861328 4.251064 5.587565 18 H 4.867735 4.618155 3.445327 2.195751 2.698527 19 H 4.447675 3.235849 2.158980 2.869136 4.191775 6 7 8 9 10 6 C 0.000000 7 H 4.848492 0.000000 8 H 2.159425 4.757613 0.000000 9 H 3.410493 2.449519 2.482931 0.000000 10 C 4.278361 1.103692 4.673354 2.751720 0.000000 11 C 3.814734 3.907973 5.389376 4.659140 2.810489 12 H 2.159043 5.554756 4.308034 4.984085 4.639688 13 H 1.088748 5.918662 2.485621 4.307332 5.366661 14 H 4.477499 3.945576 5.921118 4.962255 2.870121 15 O 4.635469 3.692758 5.964745 4.906615 2.721636 16 S 5.053348 2.437619 5.781958 4.147320 1.844726 17 O 6.417728 2.982312 7.079973 5.185657 2.641634 18 H 4.086940 4.995072 5.938732 5.570882 3.905085 19 H 4.830903 1.750113 5.342520 3.460704 1.107739 11 12 13 14 15 11 C 0.000000 12 H 2.765594 0.000000 13 H 4.694214 2.484002 0.000000 14 H 1.106913 3.500467 5.376001 0.000000 15 O 1.431232 3.805324 5.548381 2.078825 0.000000 16 S 2.717658 4.914932 6.073574 3.086442 1.698797 17 O 3.632124 6.157641 7.457583 3.635291 2.580393 18 H 1.108918 2.469712 4.778380 1.803707 1.992480 19 H 2.884047 4.961288 5.903916 2.509056 3.032124 16 17 18 19 16 S 0.000000 17 O 1.459038 0.000000 18 H 3.582780 4.452830 0.000000 19 H 2.463889 2.793095 3.976476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152783 0.7119470 0.5848819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3665256833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765113321140E-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 -0.000443498 0.000120337 0.000530186 2 6 -0.000315719 0.000015734 -0.000219986 3 6 -0.000076383 -0.000137126 -0.000611696 4 6 -0.000044448 -0.000104628 -0.000349694 5 6 -0.000149212 0.000008654 0.000236824 6 6 -0.000390826 0.000167591 0.000722899 7 1 -0.000017651 -0.000003765 -0.000127029 8 1 -0.000041414 0.000024835 0.000083447 9 1 -0.000031910 0.000001471 -0.000035428 10 6 -0.000050812 -0.000377123 -0.000857464 11 6 0.000025198 -0.000147046 -0.000428144 12 1 -0.000005651 0.000001721 0.000032439 13 1 -0.000025909 0.000019222 0.000112962 14 1 0.000006570 -0.000013621 -0.000036938 15 8 -0.000038271 -0.000208888 -0.000670301 16 16 0.001577047 0.000166361 0.000132346 17 8 0.000045828 0.000571949 0.001601363 18 1 0.000002502 -0.000011438 -0.000034292 19 1 -0.000025442 -0.000094240 -0.000081495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601363 RMS 0.000397896 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012822083 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.87581 # 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 -2.915582 -1.095408 -0.262387 2 6 0 -1.656539 -1.560721 0.125055 3 6 0 -0.628013 -0.647148 0.393247 4 6 0 -0.874469 0.738251 0.288547 5 6 0 -2.138617 1.194867 -0.096409 6 6 0 -3.156356 0.277923 -0.376137 7 1 0 0.888080 -2.182437 0.667452 8 1 0 -3.712055 -1.806214 -0.479969 9 1 0 -1.474929 -2.629999 0.213338 10 6 0 0.745222 -1.089548 0.727663 11 6 0 0.275642 1.676864 0.527108 12 1 0 -2.329440 2.263426 -0.189046 13 1 0 -4.137306 0.634157 -0.686267 14 1 0 0.626901 1.654582 1.576581 15 8 0 1.360184 1.337069 -0.342716 16 16 0 1.880717 -0.273455 -0.475343 17 8 0 3.215046 -0.401059 0.101517 18 1 0 0.056889 2.725993 0.242152 19 1 0 1.026436 -0.827602 1.766844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421521 1.401574 0.000000 4 C 2.798566 2.433852 1.411039 0.000000 5 C 2.424166 2.806192 2.432017 1.398127 0.000000 6 C 1.398910 2.425130 2.800040 2.420891 1.398151 7 H 4.063751 2.675035 2.175049 3.432283 4.598974 8 H 1.089475 2.156725 3.408409 3.888034 3.410177 9 H 2.157954 1.088178 2.163639 3.422180 3.894358 10 C 3.792323 2.520634 1.480988 2.481344 3.770169 11 C 4.300314 3.791692 2.497106 1.503550 2.539634 12 H 3.410383 3.895582 3.421309 2.161295 1.089410 13 H 2.159555 3.410269 3.888731 3.406934 2.158028 14 H 4.847003 4.202285 2.876290 2.180093 3.264709 15 O 4.919915 4.209111 2.903736 2.398072 3.510341 16 S 4.870877 3.811787 2.681012 3.032842 4.295883 17 O 6.180545 5.007765 3.861964 4.249369 5.589979 18 H 4.867571 4.617951 3.445286 2.195609 2.698003 19 H 4.441734 3.229751 2.157900 2.872403 4.192810 6 7 8 9 10 6 C 0.000000 7 H 4.847670 0.000000 8 H 2.159447 4.755981 0.000000 9 H 3.410380 2.447517 2.482746 0.000000 10 C 4.279096 1.103830 4.673254 2.750744 0.000000 11 C 3.814642 3.910112 5.389597 4.659616 2.813141 12 H 2.158939 5.554432 4.307927 4.983745 4.640726 13 H 1.088736 5.917791 2.485720 4.307233 5.367442 14 H 4.474520 3.951891 5.918872 4.963241 2.874876 15 O 4.639185 3.691916 5.968808 4.907616 2.722565 16 S 5.068133 2.436292 5.799006 4.157877 1.844609 17 O 6.425257 2.984688 7.092060 5.193895 2.639338 18 H 4.086597 4.996443 5.938628 5.570812 3.907413 19 H 4.828075 1.750252 5.334711 3.452368 1.107969 11 12 13 14 15 11 C 0.000000 12 H 2.764667 0.000000 13 H 4.693999 2.483974 0.000000 14 H 1.106921 3.496867 5.372096 0.000000 15 O 1.431183 3.807240 5.552883 2.078995 0.000000 16 S 2.717521 4.923734 6.089734 3.082171 1.697744 17 O 3.624774 6.158346 7.466549 3.619388 2.580493 18 H 1.108929 2.468697 4.777972 1.803756 1.992425 19 H 2.893612 4.964057 5.900740 2.521322 3.040959 16 17 18 19 16 S 0.000000 17 O 1.459275 0.000000 18 H 3.582993 4.446592 0.000000 19 H 2.462575 2.783031 3.986571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233000 0.7100508 0.5832615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3126275339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767144935149E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388411 0.000117236 0.000466292 2 6 -0.000281018 0.000018143 -0.000228325 3 6 -0.000066233 -0.000121332 -0.000562258 4 6 -0.000041873 -0.000092587 -0.000298588 5 6 -0.000135130 0.000014575 0.000264612 6 6 -0.000350771 0.000159973 0.000686138 7 1 -0.000016683 -0.000001271 -0.000118972 8 1 -0.000036473 0.000022497 0.000072181 9 1 -0.000028571 0.000002186 -0.000037077 10 6 -0.000042745 -0.000352936 -0.000799805 11 6 0.000035790 -0.000137661 -0.000409874 12 1 -0.000005194 0.000001766 0.000036390 13 1 -0.000021843 0.000017655 0.000106807 14 1 0.000010772 -0.000012610 -0.000036909 15 8 -0.000077138 -0.000226456 -0.000705820 16 16 0.001475489 0.000132067 0.000143317 17 8 -0.000009790 0.000558247 0.001532533 18 1 0.000003212 -0.000010708 -0.000032409 19 1 -0.000023391 -0.000088786 -0.000078233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532533 RMS 0.000376872 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013523387 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.14505 # 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 -2.922065 -1.093376 -0.255233 2 6 0 -1.660534 -1.560729 0.121340 3 6 0 -0.628831 -0.648977 0.384284 4 6 0 -0.874659 0.736742 0.284079 5 6 0 -2.140876 1.195470 -0.091867 6 6 0 -3.162017 0.280450 -0.365048 7 1 0 0.885166 -2.187834 0.644783 8 1 0 -3.721175 -1.802862 -0.467324 9 1 0 -1.479579 -2.630408 0.206119 10 6 0 0.744196 -1.095144 0.714690 11 6 0 0.276363 1.674695 0.520438 12 1 0 -2.330869 2.264421 -0.181674 13 1 0 -4.144924 0.638429 -0.666820 14 1 0 0.629400 1.652191 1.569306 15 8 0 1.358895 1.334312 -0.351632 16 16 0 1.889101 -0.272678 -0.474832 17 8 0 3.215994 -0.394287 0.120772 18 1 0 0.057512 2.723916 0.235882 19 1 0 1.023168 -0.843497 1.757257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421858 1.401728 0.000000 4 C 2.798582 2.433609 1.410919 0.000000 5 C 2.423997 2.805854 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800423 2.421069 1.398077 7 H 4.062373 2.673545 2.174425 3.432235 4.598514 8 H 1.089463 2.156710 3.408707 3.888039 3.410031 9 H 2.157795 1.088185 2.163696 3.421945 3.894028 10 C 3.792390 2.520230 1.481025 2.482322 3.771086 11 C 4.300445 3.791941 2.497472 1.503487 2.539216 12 H 3.410239 3.895246 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889106 3.407125 2.158025 14 H 4.845615 4.202767 2.877985 2.179920 3.262288 15 O 4.922355 4.209740 2.902768 2.397912 3.512144 16 S 4.885600 3.822878 2.686942 3.038625 4.306139 17 O 6.189174 5.014091 3.862251 4.247274 5.591833 18 H 4.867319 4.617681 3.445214 2.195479 2.697494 19 H 4.435924 3.223803 2.156848 2.875614 4.193784 6 7 8 9 10 6 C 0.000000 7 H 4.846842 0.000000 8 H 2.159469 4.754300 0.000000 9 H 3.410268 2.445469 2.482562 0.000000 10 C 4.279789 1.103961 4.673068 2.749701 0.000000 11 C 3.814507 3.912190 5.389748 4.660047 2.815779 12 H 2.158837 5.554142 4.307823 4.983416 4.641786 13 H 1.088724 5.916914 2.485813 4.307132 5.368178 14 H 4.471940 3.958023 5.917158 4.964546 2.879478 15 O 4.642139 3.690904 5.971797 4.907853 2.723445 16 S 5.082499 2.435004 5.815214 4.167803 1.844510 17 O 6.431976 2.987333 7.103116 5.201531 2.636991 18 H 4.086198 4.997750 5.938408 5.570666 3.909733 19 H 4.825269 1.750396 5.327095 3.444245 1.108196 11 12 13 14 15 11 C 0.000000 12 H 2.763765 0.000000 13 H 4.693741 2.483950 0.000000 14 H 1.106918 3.493415 5.368625 0.000000 15 O 1.431168 3.808983 5.556583 2.079234 0.000000 16 S 2.717305 4.932643 6.105442 3.077413 1.696677 17 O 3.616884 6.158563 7.474618 3.602332 2.580704 18 H 1.108933 2.467763 4.777508 1.803794 1.992429 19 H 2.903228 4.966707 5.897578 2.533542 3.050078 16 17 18 19 16 S 0.000000 17 O 1.459513 0.000000 18 H 3.583212 4.439871 0.000000 19 H 2.461279 2.772789 3.996687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309950 0.7082814 0.5817665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2655887169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769067308462E-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 -0.000340980 0.000114424 0.000410349 2 6 -0.000251204 0.000019950 -0.000234135 3 6 -0.000057212 -0.000107966 -0.000517889 4 6 -0.000038302 -0.000082551 -0.000255357 5 6 -0.000120855 0.000019026 0.000285219 6 6 -0.000314750 0.000152462 0.000651493 7 1 -0.000015789 0.000000788 -0.000111368 8 1 -0.000032271 0.000020514 0.000062425 9 1 -0.000025780 0.000002900 -0.000038257 10 6 -0.000035851 -0.000331514 -0.000745696 11 6 0.000044992 -0.000129354 -0.000393103 12 1 -0.000004507 0.000001611 0.000039350 13 1 -0.000018174 0.000016184 0.000101115 14 1 0.000013981 -0.000011579 -0.000036940 15 8 -0.000105616 -0.000241027 -0.000726444 16 16 0.001378842 0.000100454 0.000154184 17 8 -0.000058722 0.000549512 0.001460930 18 1 0.000003864 -0.000010138 -0.000030887 19 1 -0.000021666 -0.000083697 -0.000074990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460930 RMS 0.000357292 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014246578 at pt 95 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 = 9.41429 # 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 -2.928122 -1.091308 -0.248590 2 6 0 -1.664265 -1.560682 0.117335 3 6 0 -0.629575 -0.650731 0.375554 4 6 0 -0.874803 0.735308 0.280052 5 6 0 -2.143048 1.196144 -0.086781 6 6 0 -3.167375 0.283022 -0.353932 7 1 0 0.882271 -2.193097 0.622340 8 1 0 -3.729659 -1.799494 -0.455756 9 1 0 -1.483911 -2.630764 0.198315 10 6 0 0.743222 -1.100695 0.701918 11 6 0 0.277268 1.672554 0.513691 12 1 0 -2.332295 2.265493 -0.173392 13 1 0 -4.152153 0.642732 -0.647388 14 1 0 0.632643 1.649899 1.561753 15 8 0 1.357221 1.331251 -0.361238 16 16 0 1.897314 -0.272063 -0.474241 17 8 0 3.216440 -0.387242 0.140183 18 1 0 0.058294 2.721855 0.229536 19 1 0 1.020035 -0.859326 1.747725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422186 1.401881 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805528 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800799 2.421237 1.398001 7 H 4.060980 2.672045 2.173815 3.432204 4.598082 8 H 1.089452 2.156691 3.408996 3.888038 3.409886 9 H 2.157636 1.088191 2.163755 3.421715 3.893708 10 C 3.792403 2.519785 1.481065 2.483321 3.772012 11 C 4.300528 3.792158 2.497819 1.503425 2.538792 12 H 3.410100 3.894920 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889475 3.407307 2.158019 14 H 4.844647 4.203565 2.879784 2.179823 3.260064 15 O 4.923987 4.209713 2.901460 2.397567 3.513611 16 S 4.899686 3.833451 2.692714 3.044402 4.316281 17 O 6.196975 5.019837 3.862209 4.244755 5.593097 18 H 4.866981 4.617350 3.445115 2.195357 2.696990 19 H 4.430241 3.218002 2.155824 2.878773 4.194695 6 7 8 9 10 6 C 0.000000 7 H 4.846020 0.000000 8 H 2.159492 4.752590 0.000000 9 H 3.410158 2.443393 2.482378 0.000000 10 C 4.280451 1.104087 4.672814 2.748608 0.000000 11 C 3.814333 3.914216 5.389843 4.660447 2.818414 12 H 2.158737 5.553886 4.307723 4.983097 4.642866 13 H 1.088712 5.916042 2.485899 4.307029 5.368879 14 H 4.469713 3.964016 5.915938 4.966169 2.883975 15 O 4.644439 3.689719 5.973846 4.907412 2.724272 16 S 5.096437 2.433757 5.830627 4.177139 1.844427 17 O 6.437896 2.990307 7.113219 5.208654 2.634648 18 H 4.085742 4.998998 5.938081 5.570449 3.912054 19 H 4.822481 1.750547 5.319665 3.436337 1.108421 11 12 13 14 15 11 C 0.000000 12 H 2.762876 0.000000 13 H 4.693443 2.483930 0.000000 14 H 1.106905 3.490064 5.365534 0.000000 15 O 1.431183 3.810594 5.559599 2.079530 0.000000 16 S 2.717001 4.941589 6.120693 3.072231 1.695608 17 O 3.608462 6.158230 7.481796 3.584245 2.580956 18 H 1.108930 2.466888 4.776988 1.803821 1.992487 19 H 2.912896 4.969236 5.894427 2.545755 3.059419 16 17 18 19 16 S 0.000000 17 O 1.459752 0.000000 18 H 3.583412 4.432646 0.000000 19 H 2.460006 2.762472 4.006832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383693 0.7066326 0.5803917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2250205637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770888647191E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300115 0.000111575 0.000361875 2 6 -0.000225649 0.000021295 -0.000237146 3 6 -0.000049261 -0.000096585 -0.000478015 4 6 -0.000034146 -0.000074203 -0.000219115 5 6 -0.000106804 0.000022052 0.000299197 6 6 -0.000282288 0.000144907 0.000618544 7 1 -0.000014947 0.000002557 -0.000104284 8 1 -0.000028665 0.000018838 0.000054074 9 1 -0.000023444 0.000003593 -0.000038934 10 6 -0.000029874 -0.000312316 -0.000695484 11 6 0.000052593 -0.000121801 -0.000377454 12 1 -0.000003677 0.000001290 0.000041401 13 1 -0.000014865 0.000014784 0.000095783 14 1 0.000016300 -0.000010535 -0.000036926 15 8 -0.000125229 -0.000252104 -0.000733963 16 16 0.001287366 0.000072949 0.000164184 17 8 -0.000101520 0.000542352 0.001387799 18 1 0.000004421 -0.000009672 -0.000029648 19 1 -0.000020195 -0.000078976 -0.000071888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387799 RMS 0.000338833 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.014999195 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68355 # 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 -2.933797 -1.089209 -0.242406 2 6 0 -1.667763 -1.560587 0.113075 3 6 0 -0.630248 -0.652421 0.367038 4 6 0 -0.874888 0.733934 0.276409 5 6 0 -2.145115 1.196874 -0.081221 6 6 0 -3.172443 0.285630 -0.342797 7 1 0 0.879392 -2.198237 0.600115 8 1 0 -3.737578 -1.796111 -0.445154 9 1 0 -1.487975 -2.631070 0.189995 10 6 0 0.742295 -1.106215 0.689340 11 6 0 0.278343 1.670441 0.506864 12 1 0 -2.333678 2.266625 -0.164315 13 1 0 -4.159010 0.647056 -0.627975 14 1 0 0.636521 1.647731 1.553950 15 8 0 1.355239 1.327910 -0.371411 16 16 0 1.905350 -0.271598 -0.473569 17 8 0 3.216395 -0.379909 0.159681 18 1 0 0.059226 2.719802 0.223078 19 1 0 1.017013 -0.875103 1.738249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422507 1.402035 0.000000 4 C 2.798593 2.433137 1.410688 0.000000 5 C 2.423670 2.805211 2.432211 1.398459 0.000000 6 C 1.399004 2.424953 2.801172 2.421395 1.397924 7 H 4.059580 2.670544 2.173221 3.432188 4.597678 8 H 1.089441 2.156670 3.409279 3.888030 3.409743 9 H 2.157477 1.088198 2.163815 3.421490 3.893398 10 C 3.792373 2.519309 1.481108 2.484339 3.772945 11 C 4.300572 3.792353 2.498154 1.503362 2.538357 12 H 3.409965 3.894604 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889840 3.407479 2.158012 14 H 4.844058 4.204658 2.881694 2.179792 3.257998 15 O 4.924930 4.209119 2.899858 2.397070 3.514805 16 S 4.913173 3.843538 2.698315 3.050129 4.326270 17 O 6.204002 5.025055 3.861855 4.241801 5.593752 18 H 4.866562 4.616960 3.444994 2.195242 2.696484 19 H 4.424673 3.212336 2.154826 2.881886 4.195547 6 7 8 9 10 6 C 0.000000 7 H 4.845209 0.000000 8 H 2.159514 4.750864 0.000000 9 H 3.410050 2.441305 2.482194 0.000000 10 C 4.281088 1.104206 4.672505 2.747478 0.000000 11 C 3.814126 3.916201 5.389893 4.660824 2.821058 12 H 2.158639 5.553663 4.307624 4.982787 4.643962 13 H 1.088701 5.915184 2.485979 4.306926 5.369550 14 H 4.467793 3.969919 5.915167 4.968097 2.888417 15 O 4.646189 3.688361 5.975093 4.906380 2.725042 16 S 5.109950 2.432556 5.845305 4.185939 1.844353 17 O 6.443034 2.993641 7.122444 5.215338 2.632343 18 H 4.085229 5.000194 5.937653 5.570167 3.914382 19 H 4.819709 1.750707 5.312405 3.428626 1.108645 11 12 13 14 15 11 C 0.000000 12 H 2.761987 0.000000 13 H 4.693110 2.483912 0.000000 14 H 1.106886 3.486767 5.362766 0.000000 15 O 1.431223 3.812111 5.562044 2.079869 0.000000 16 S 2.716600 4.950512 6.135489 3.066689 1.694545 17 O 3.599531 6.157307 7.488102 3.565257 2.581202 18 H 1.108921 2.466056 4.776409 1.803837 1.992595 19 H 2.922625 4.971653 5.891282 2.558013 3.068929 16 17 18 19 16 S 0.000000 17 O 1.459992 0.000000 18 H 3.583569 4.424924 0.000000 19 H 2.458760 2.752159 4.017019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454297 0.7050970 0.5791298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1904391456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772615088413E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-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 -0.000264874 0.000108550 0.000320264 2 6 -0.000203692 0.000022272 -0.000237329 3 6 -0.000042304 -0.000086903 -0.000442112 4 6 -0.000029752 -0.000067177 -0.000189067 5 6 -0.000093185 0.000023761 0.000307199 6 6 -0.000253007 0.000137162 0.000586942 7 1 -0.000014149 0.000004162 -0.000097724 8 1 -0.000025537 0.000017413 0.000046998 9 1 -0.000021484 0.000004251 -0.000039112 10 6 -0.000024644 -0.000294905 -0.000649142 11 6 0.000058486 -0.000114753 -0.000362593 12 1 -0.000002764 0.000000842 0.000042618 13 1 -0.000011863 0.000013431 0.000090737 14 1 0.000017834 -0.000009481 -0.000036791 15 8 -0.000137224 -0.000259481 -0.000730092 16 16 0.001201137 0.000050091 0.000173045 17 8 -0.000138898 0.000534646 0.001313805 18 1 0.000004859 -0.000009272 -0.000028629 19 1 -0.000018937 -0.000074608 -0.000069017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313805 RMS 0.000321210 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015808691 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.95281 # 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 -2.939131 -1.087083 -0.236623 2 6 0 -1.671060 -1.560450 0.108595 3 6 0 -0.630855 -0.654059 0.358713 4 6 0 -0.874906 0.732607 0.273091 5 6 0 -2.147063 1.197645 -0.075256 6 6 0 -3.177238 0.288263 -0.331650 7 1 0 0.876529 -2.203268 0.578073 8 1 0 -3.745006 -1.792714 -0.435395 9 1 0 -1.491817 -2.631330 0.181231 10 6 0 0.741411 -1.111715 0.676938 11 6 0 0.279570 1.668356 0.499954 12 1 0 -2.334986 2.267798 -0.154558 13 1 0 -4.165515 0.651392 -0.608581 14 1 0 0.640923 1.645708 1.545923 15 8 0 1.353025 1.324316 -0.382033 16 16 0 1.913208 -0.271267 -0.472816 17 8 0 3.215871 -0.372292 0.179212 18 1 0 0.060291 2.717752 0.216472 19 1 0 1.014083 -0.890852 1.728819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422823 1.402187 0.000000 4 C 2.798589 2.432905 1.410579 0.000000 5 C 2.423509 2.804901 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801542 2.421545 1.397846 7 H 4.058184 2.669051 2.172642 3.432186 4.597299 8 H 1.089431 2.156646 3.409557 3.888016 3.409600 9 H 2.157317 1.088204 2.163875 3.421269 3.893094 10 C 3.792306 2.518808 1.481158 2.485376 3.773887 11 C 4.300585 3.792533 2.498487 1.503300 2.537909 12 H 3.409832 3.894294 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890203 3.407645 2.158003 14 H 4.843801 4.206023 2.883716 2.179816 3.256048 15 O 4.925301 4.208049 2.898008 2.396453 3.515789 16 S 4.926107 3.853181 2.703743 3.055768 4.336076 17 O 6.210306 5.029792 3.861206 4.238405 5.593793 18 H 4.866066 4.616516 3.444855 2.195131 2.695967 19 H 4.419204 3.206786 2.153852 2.884968 4.196349 6 7 8 9 10 6 C 0.000000 7 H 4.844414 0.000000 8 H 2.159535 4.749132 0.000000 9 H 3.409943 2.439217 2.482008 0.000000 10 C 4.281704 1.104318 4.672149 2.746318 0.000000 11 C 3.813888 3.918154 5.389907 4.661190 2.823724 12 H 2.158542 5.553468 4.307526 4.982483 4.645074 13 H 1.088689 5.914341 2.486056 4.306823 5.370197 14 H 4.466127 3.975784 5.914791 4.970314 2.892856 15 O 4.647497 3.686828 5.975671 4.904847 2.725754 16 S 5.123049 2.431399 5.859316 4.194266 1.844287 17 O 6.447415 2.997347 7.130859 5.221645 2.630101 18 H 4.084660 5.001343 5.937130 5.569825 3.916729 19 H 4.816950 1.750877 5.305290 3.421085 1.108865 11 12 13 14 15 11 C 0.000000 12 H 2.761091 0.000000 13 H 4.692744 2.483896 0.000000 14 H 1.106860 3.483485 5.360261 0.000000 15 O 1.431283 3.813572 5.564030 2.080240 0.000000 16 S 2.716099 4.959364 6.149845 3.060851 1.693496 17 O 3.590123 6.155769 7.493558 3.545501 2.581409 18 H 1.108908 2.465254 4.775771 1.803844 1.992745 19 H 2.932433 4.973976 5.888139 2.570377 3.078562 16 17 18 19 16 S 0.000000 17 O 1.460233 0.000000 18 H 3.583664 4.416723 0.000000 19 H 2.457541 2.741908 4.027274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521834 0.7036666 0.5779728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1613066958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774250993086E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-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=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234365 0.000105191 0.000284829 2 6 -0.000184819 0.000022950 -0.000234827 3 6 -0.000036231 -0.000078600 -0.000409653 4 6 -0.000025366 -0.000061233 -0.000164434 5 6 -0.000080181 0.000024291 0.000309851 6 6 -0.000226530 0.000129238 0.000556402 7 1 -0.000013385 0.000005697 -0.000091655 8 1 -0.000022795 0.000016185 0.000041060 9 1 -0.000019832 0.000004859 -0.000038816 10 6 -0.000020024 -0.000278901 -0.000606421 11 6 0.000062664 -0.000108027 -0.000348228 12 1 -0.000001815 0.000000305 0.000043083 13 1 -0.000009127 0.000012113 0.000085921 14 1 0.000018685 -0.000008422 -0.000036468 15 8 -0.000142730 -0.000263140 -0.000716483 16 16 0.001119903 0.000031871 0.000180680 17 8 -0.000171362 0.000525097 0.001239356 18 1 0.000005168 -0.000008909 -0.000027769 19 1 -0.000017858 -0.000070563 -0.000066428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239356 RMS 0.000304176 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016700784 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.22208 # 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 -2.944166 -1.084937 -0.231179 2 6 0 -1.674184 -1.560275 0.103932 3 6 0 -0.631399 -0.655657 0.350551 4 6 0 -0.874850 0.731314 0.270037 5 6 0 -2.148884 1.198443 -0.068953 6 6 0 -3.181776 0.290911 -0.320491 7 1 0 0.873680 -2.208197 0.556166 8 1 0 -3.752010 -1.789306 -0.426351 9 1 0 -1.495478 -2.631545 0.172097 10 6 0 0.740565 -1.117208 0.664683 11 6 0 0.280930 1.666302 0.492957 12 1 0 -2.336194 2.268995 -0.144231 13 1 0 -4.171688 0.655727 -0.589198 14 1 0 0.645744 1.643851 1.537698 15 8 0 1.350648 1.320500 -0.392998 16 16 0 1.920892 -0.271050 -0.471984 17 8 0 3.214880 -0.364406 0.198737 18 1 0 0.061472 2.715699 0.209685 19 1 0 1.011225 -0.906606 1.719414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423135 1.402339 0.000000 4 C 2.798581 2.432675 1.410475 0.000000 5 C 2.423349 2.804596 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801911 2.421690 1.397767 7 H 4.056794 2.667569 2.172078 3.432194 4.596941 8 H 1.089422 2.156622 3.409831 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421052 3.892796 10 C 3.792210 2.518286 1.481214 2.486432 3.774835 11 C 4.300573 3.792705 2.498823 1.503237 2.537445 12 H 3.409699 3.893989 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890565 3.407805 2.157993 14 H 4.843828 4.207633 2.885853 2.179884 3.254176 15 O 4.925215 4.206592 2.895958 2.395746 3.516621 16 S 4.938541 3.862428 2.708999 3.061291 4.345678 17 O 6.215935 5.034087 3.860277 4.234569 5.593220 18 H 4.865497 4.616020 3.444699 2.195023 2.695436 19 H 4.413813 3.201326 2.152900 2.888037 4.197116 6 7 8 9 10 6 C 0.000000 7 H 4.843634 0.000000 8 H 2.159555 4.747401 0.000000 9 H 3.409837 2.437138 2.481822 0.000000 10 C 4.282303 1.104425 4.671756 2.745132 0.000000 11 C 3.813624 3.920088 5.389894 4.661552 2.826425 12 H 2.158447 5.553296 4.307428 4.982184 4.646198 13 H 1.088678 5.913514 2.486129 4.306719 5.370823 14 H 4.464664 3.981663 5.914753 4.972798 2.897342 15 O 4.648460 3.685121 5.975712 4.902900 2.726410 16 S 5.135754 2.430285 5.872733 4.202185 1.844225 17 O 6.451065 3.001423 7.138531 5.227629 2.627936 18 H 4.084035 5.002448 5.936519 5.569428 3.919102 19 H 4.814199 1.751059 5.298290 3.413674 1.109084 11 12 13 14 15 11 C 0.000000 12 H 2.760178 0.000000 13 H 4.692347 2.483881 0.000000 14 H 1.106832 3.480179 5.357959 0.000000 15 O 1.431361 3.815015 5.565664 2.080633 0.000000 16 S 2.715496 4.968101 6.163779 3.054778 1.692468 17 O 3.580279 6.153604 7.498192 3.525105 2.581553 18 H 1.108891 2.464469 4.775075 1.803843 1.992933 19 H 2.942343 4.976227 5.884995 2.582911 3.088284 16 17 18 19 16 S 0.000000 17 O 1.460475 0.000000 18 H 3.583682 4.408077 0.000000 19 H 2.456349 2.731764 4.037624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586378 0.7023331 0.5769120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370627448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775799282362E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207815 0.000101441 0.000254830 2 6 -0.000168532 0.000023374 -0.000229864 3 6 -0.000030954 -0.000071426 -0.000380131 4 6 -0.000021190 -0.000056134 -0.000144458 5 6 -0.000067882 0.000023811 0.000307795 6 6 -0.000202533 0.000121129 0.000526673 7 1 -0.000012649 0.000007237 -0.000086019 8 1 -0.000020364 0.000015105 0.000036117 9 1 -0.000018431 0.000005406 -0.000038089 10 6 -0.000015895 -0.000263976 -0.000566942 11 6 0.000065192 -0.000101493 -0.000334090 12 1 -0.000000865 -0.000000285 0.000042881 13 1 -0.000006612 0.000010819 0.000081283 14 1 0.000018956 -0.000007367 -0.000035917 15 8 -0.000142799 -0.000263219 -0.000694715 16 16 0.001043274 0.000017973 0.000187099 17 8 -0.000199315 0.000512962 0.001164705 18 1 0.000005346 -0.000008562 -0.000027015 19 1 -0.000016931 -0.000066795 -0.000064146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164705 RMS 0.000287536 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017702476 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.49135 # 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 -2.948943 -1.082775 -0.226012 2 6 0 -1.677162 -1.560070 0.099123 3 6 0 -0.631886 -0.657223 0.342522 4 6 0 -0.874716 0.730046 0.267191 5 6 0 -2.150571 1.199255 -0.062374 6 6 0 -3.186075 0.293562 -0.309318 7 1 0 0.870844 -2.213035 0.534330 8 1 0 -3.758653 -1.785890 -0.417892 9 1 0 -1.498999 -2.631720 0.162664 10 6 0 0.739754 -1.122706 0.652540 11 6 0 0.282403 1.664280 0.485866 12 1 0 -2.337282 2.270200 -0.133436 13 1 0 -4.177550 0.660052 -0.569818 14 1 0 0.650884 1.642176 1.529295 15 8 0 1.348173 1.316496 -0.404208 16 16 0 1.928411 -0.270926 -0.471073 17 8 0 3.213432 -0.356272 0.218228 18 1 0 0.062750 2.713641 0.202687 19 1 0 1.008424 -0.922402 1.710011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423444 1.402490 0.000000 4 C 2.798569 2.432446 1.410374 0.000000 5 C 2.423188 2.804295 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802280 2.421831 1.397688 7 H 4.055413 2.666103 2.171529 3.432210 4.596599 8 H 1.089413 2.156596 3.410102 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420837 3.892501 10 C 3.792088 2.517745 1.481277 2.487507 3.775789 11 C 4.300544 3.792874 2.499169 1.503175 2.536962 12 H 3.409566 3.893688 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890927 3.407961 2.157982 14 H 4.844091 4.209462 2.888107 2.179987 3.252343 15 O 4.924780 4.204833 2.893752 2.394981 3.517357 16 S 4.950529 3.871327 2.714089 3.066675 4.355061 17 O 6.220934 5.037978 3.859078 4.230299 5.592041 18 H 4.864859 4.615476 3.444531 2.194915 2.694886 19 H 4.408476 3.195928 2.151967 2.891112 4.197860 6 7 8 9 10 6 C 0.000000 7 H 4.842868 0.000000 8 H 2.159573 4.745674 0.000000 9 H 3.409732 2.435074 2.481635 0.000000 10 C 4.282887 1.104526 4.671328 2.743924 0.000000 11 C 3.813335 3.922013 5.389860 4.661917 2.829176 12 H 2.158351 5.553142 4.307329 4.981889 4.647335 13 H 1.088667 5.912703 2.486199 4.306615 5.371430 14 H 4.463352 3.987605 5.914998 4.975527 2.901925 15 O 4.649172 3.683244 5.975337 4.900626 2.727012 16 S 5.148085 2.429212 5.885630 4.209763 1.844164 17 O 6.454013 3.005862 7.145518 5.233331 2.625858 18 H 4.083356 5.003512 5.935825 5.568981 3.921512 19 H 4.811454 1.751254 5.291371 3.406350 1.109302 11 12 13 14 15 11 C 0.000000 12 H 2.759244 0.000000 13 H 4.691921 2.483867 0.000000 14 H 1.106802 3.476813 5.355802 0.000000 15 O 1.431451 3.816471 5.567042 2.081037 0.000000 16 S 2.714792 4.976691 6.177316 3.048525 1.691465 17 O 3.570041 6.150809 7.502036 3.504190 2.581622 18 H 1.108871 2.463691 4.774321 1.803836 1.993150 19 H 2.952382 4.978429 5.881846 2.595680 3.098067 16 17 18 19 16 S 0.000000 17 O 1.460718 0.000000 18 H 3.583613 4.399023 0.000000 19 H 2.455183 2.721761 4.048102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647998 0.7010883 0.5759390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171503441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777261780917E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184539 0.000097258 0.000229519 2 6 -0.000154401 0.000023588 -0.000222705 3 6 -0.000026373 -0.000065160 -0.000353068 4 6 -0.000017381 -0.000051681 -0.000128403 5 6 -0.000056350 0.000022491 0.000301660 6 6 -0.000180718 0.000112879 0.000497530 7 1 -0.000011937 0.000008837 -0.000080748 8 1 -0.000018184 0.000014129 0.000032026 9 1 -0.000017232 0.000005885 -0.000036979 10 6 -0.000012164 -0.000249846 -0.000530258 11 6 0.000066184 -0.000095066 -0.000319941 12 1 0.000000061 -0.000000899 0.000042096 13 1 -0.000004284 0.000009546 0.000076782 14 1 0.000018744 -0.000006329 -0.000035117 15 8 -0.000138432 -0.000259949 -0.000666286 16 16 0.000970808 0.000007924 0.000192355 17 8 -0.000223068 0.000497867 0.001090023 18 1 0.000005399 -0.000008217 -0.000026312 19 1 -0.000016132 -0.000063256 -0.000062175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090023 RMS 0.000271147 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018844149 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.76063 # 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 -2.953496 -1.080604 -0.221061 2 6 0 -1.680020 -1.559837 0.094201 3 6 0 -0.632319 -0.658765 0.334599 4 6 0 -0.874499 0.728792 0.264497 5 6 0 -2.152121 1.200068 -0.055575 6 6 0 -3.190154 0.296209 -0.298129 7 1 0 0.868020 -2.217787 0.512498 8 1 0 -3.764994 -1.782469 -0.409895 9 1 0 -1.502413 -2.631857 0.152998 10 6 0 0.738974 -1.128219 0.640472 11 6 0 0.283971 1.662293 0.478677 12 1 0 -2.338235 2.271399 -0.122270 13 1 0 -4.183124 0.664355 -0.550426 14 1 0 0.656252 1.640697 1.520734 15 8 0 1.345655 1.312334 -0.415580 16 16 0 1.935775 -0.270874 -0.470084 17 8 0 3.211538 -0.347919 0.237664 18 1 0 0.064105 2.711575 0.195455 19 1 0 1.005664 -0.938280 1.700580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423751 1.402640 0.000000 4 C 2.798555 2.432219 1.410276 0.000000 5 C 2.423026 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802649 2.421969 1.397608 7 H 4.054044 2.664653 2.170993 3.432230 4.596269 8 H 1.089404 2.156569 3.410371 3.887955 3.409169 9 H 2.156837 1.088222 2.164055 3.420624 3.892207 10 C 3.791944 2.517189 1.481347 2.488602 3.776749 11 C 4.300501 3.793047 2.499531 1.503113 2.536458 12 H 3.409432 3.893389 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891289 3.408115 2.157971 14 H 4.844544 4.211482 2.890477 2.180115 3.250517 15 O 4.924092 4.202851 2.891432 2.394182 3.518045 16 S 4.962121 3.879925 2.719022 3.071902 4.364216 17 O 6.225343 5.041494 3.857623 4.225603 5.590267 18 H 4.864157 4.614888 3.444352 2.194806 2.694314 19 H 4.403169 3.190561 2.151051 2.894214 4.198597 6 7 8 9 10 6 C 0.000000 7 H 4.842114 0.000000 8 H 2.159591 4.743956 0.000000 9 H 3.409627 2.433032 2.481447 0.000000 10 C 4.283458 1.104621 4.670871 2.742694 0.000000 11 C 3.813025 3.923936 5.389810 4.662290 2.831989 12 H 2.158256 5.552998 4.307228 4.981595 4.648483 13 H 1.088656 5.911903 2.486268 4.306510 5.372020 14 H 4.462146 3.993655 5.915471 4.978478 2.906647 15 O 4.649717 3.681198 5.974660 4.898103 2.727564 16 S 5.160069 2.428176 5.898077 4.217062 1.844101 17 O 6.456286 3.010650 7.151870 5.238785 2.623870 18 H 4.082625 5.004538 5.935055 5.568487 3.923966 19 H 4.808710 1.751463 5.284499 3.399067 1.109517 11 12 13 14 15 11 C 0.000000 12 H 2.758281 0.000000 13 H 4.691467 2.483852 0.000000 14 H 1.106771 3.473356 5.353737 0.000000 15 O 1.431551 3.817968 5.568254 2.081444 0.000000 16 S 2.713989 4.985107 6.190479 3.042144 1.690492 17 O 3.559450 6.147386 7.505118 3.482865 2.581606 18 H 1.108851 2.462914 4.773510 1.803825 1.993391 19 H 2.962577 4.980610 5.878688 2.608746 3.107891 16 17 18 19 16 S 0.000000 17 O 1.460963 0.000000 18 H 3.583448 4.389603 0.000000 19 H 2.454041 2.711924 4.058741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706751 0.6999248 0.5750454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010340633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778639535845E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163961 0.000092648 0.000208155 2 6 -0.000142034 0.000023623 -0.000213633 3 6 -0.000022405 -0.000059618 -0.000328015 4 6 -0.000014052 -0.000047708 -0.000115570 5 6 -0.000045618 0.000020510 0.000292051 6 6 -0.000160817 0.000104523 0.000468785 7 1 -0.000011246 0.000010536 -0.000075768 8 1 -0.000016204 0.000013222 0.000028654 9 1 -0.000016191 0.000006292 -0.000035538 10 6 -0.000008744 -0.000236269 -0.000495916 11 6 0.000065807 -0.000088692 -0.000305583 12 1 0.000000946 -0.000001515 0.000040809 13 1 -0.000002117 0.000008290 0.000072378 14 1 0.000018141 -0.000005320 -0.000034068 15 8 -0.000130579 -0.000253640 -0.000632579 16 16 0.000902066 0.000001174 0.000196517 17 8 -0.000242889 0.000479705 0.001015441 18 1 0.000005338 -0.000007866 -0.000025613 19 1 -0.000015442 -0.000059895 -0.000060509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015441 RMS 0.000254918 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020160022 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02992 # 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 -2.957858 -1.078429 -0.216267 2 6 0 -1.682780 -1.559582 0.089197 3 6 0 -0.632703 -0.660290 0.326753 4 6 0 -0.874199 0.727545 0.261907 5 6 0 -2.153532 1.200872 -0.048610 6 6 0 -3.194028 0.298841 -0.286918 7 1 0 0.865206 -2.222456 0.490600 8 1 0 -3.771080 -1.779046 -0.402242 9 1 0 -1.505750 -2.631958 0.143162 10 6 0 0.738221 -1.133757 0.628439 11 6 0 0.285616 1.660343 0.471384 12 1 0 -2.339041 2.272579 -0.110820 13 1 0 -4.188426 0.668628 -0.531009 14 1 0 0.661766 1.639424 1.512035 15 8 0 1.343144 1.308048 -0.427039 16 16 0 1.942997 -0.270874 -0.469019 17 8 0 3.209206 -0.339376 0.257033 18 1 0 0.065517 2.709502 0.187968 19 1 0 1.002930 -0.954282 1.691087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424057 1.402790 0.000000 4 C 2.798540 2.431992 1.410182 0.000000 5 C 2.422862 2.803696 2.432642 1.398982 0.000000 6 C 1.399157 2.424680 2.803019 2.422107 1.397528 7 H 4.052687 2.663223 2.170469 3.432249 4.595944 8 H 1.089396 2.156543 3.410639 3.887932 3.409023 9 H 2.156677 1.088228 2.164114 3.420412 3.891913 10 C 3.791779 2.516615 1.481424 2.489717 3.777714 11 C 4.300449 3.793227 2.499914 1.503052 2.535932 12 H 3.409297 3.893089 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891651 3.408268 2.157959 14 H 4.845145 4.213669 2.892962 2.180259 3.248668 15 O 4.923242 4.200716 2.889036 2.393375 3.518727 16 S 4.973369 3.888268 2.723807 3.076961 4.373137 17 O 6.229197 5.044661 3.855920 4.220491 5.587911 18 H 4.863396 4.614258 3.444165 2.194695 2.693717 19 H 4.397869 3.185197 2.150148 2.897363 4.199344 6 7 8 9 10 6 C 0.000000 7 H 4.841369 0.000000 8 H 2.159608 4.742249 0.000000 9 H 3.409521 2.431016 2.481258 0.000000 10 C 4.284017 1.104713 4.670385 2.741442 0.000000 11 C 3.812694 3.925866 5.389750 4.662678 2.834874 12 H 2.158159 5.552859 4.307125 4.981301 4.649642 13 H 1.088646 5.911112 2.486336 4.306405 5.372594 14 H 4.461002 3.999854 5.916124 4.981631 2.911549 15 O 4.650169 3.678987 5.973781 4.895403 2.728072 16 S 5.171727 2.427173 5.910137 4.224137 1.844035 17 O 6.457911 3.015772 7.157632 5.244017 2.621975 18 H 4.081842 5.005526 5.934214 5.567951 3.926472 19 H 4.805964 1.751686 5.277636 3.391777 1.109732 11 12 13 14 15 11 C 0.000000 12 H 2.757285 0.000000 13 H 4.690986 2.483836 0.000000 14 H 1.106743 3.469782 5.351714 0.000000 15 O 1.431657 3.819529 5.569375 2.081849 0.000000 16 S 2.713092 4.993326 6.203294 3.035682 1.689550 17 O 3.548549 6.143344 7.507466 3.461232 2.581501 18 H 1.108829 2.462129 4.772644 1.803810 1.993650 19 H 2.972958 4.982798 5.875520 2.622168 3.117746 16 17 18 19 16 S 0.000000 17 O 1.461208 0.000000 18 H 3.583184 4.379863 0.000000 19 H 2.452922 2.702272 4.069572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762682 0.6988355 0.5742236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882138938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779933091215E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-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 -0.000145552 0.000087610 0.000190058 2 6 -0.000131129 0.000023501 -0.000202935 3 6 -0.000018960 -0.000054621 -0.000304560 4 6 -0.000011242 -0.000044087 -0.000105309 5 6 -0.000035732 0.000018025 0.000279533 6 6 -0.000142594 0.000096141 0.000440268 7 1 -0.000010571 0.000012363 -0.000071006 8 1 -0.000014384 0.000012359 0.000025864 9 1 -0.000015272 0.000006627 -0.000033818 10 6 -0.000005582 -0.000223052 -0.000463457 11 6 0.000064226 -0.000082350 -0.000290855 12 1 0.000001772 -0.000002110 0.000039113 13 1 -0.000000086 0.000007053 0.000068039 14 1 0.000017234 -0.000004353 -0.000032782 15 8 -0.000120109 -0.000244648 -0.000594861 16 16 0.000836610 -0.000002835 0.000199612 17 8 -0.000258966 0.000458549 0.000941105 18 1 0.000005178 -0.000007508 -0.000024878 19 1 -0.000014841 -0.000056663 -0.000059131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941105 RMS 0.000238795 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021686740 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.29920 # 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 -2.962055 -1.076255 -0.211578 2 6 0 -1.685460 -1.559309 0.084141 3 6 0 -0.633043 -0.661804 0.318960 4 6 0 -0.873816 0.726300 0.259377 5 6 0 -2.154804 1.201658 -0.041524 6 6 0 -3.197712 0.301451 -0.275680 7 1 0 0.862401 -2.227043 0.468567 8 1 0 -3.776956 -1.775627 -0.394826 9 1 0 -1.509036 -2.632026 0.133211 10 6 0 0.737493 -1.139327 0.616403 11 6 0 0.287322 1.658434 0.463985 12 1 0 -2.339692 2.273728 -0.099164 13 1 0 -4.193475 0.672860 -0.511557 14 1 0 0.667356 1.638367 1.503212 15 8 0 1.340685 1.303667 -0.438525 16 16 0 1.950086 -0.270908 -0.467877 17 8 0 3.206446 -0.330674 0.276327 18 1 0 0.066968 2.707420 0.180212 19 1 0 1.000214 -0.970446 1.681501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424364 1.402939 0.000000 4 C 2.798525 2.431765 1.410090 0.000000 5 C 2.422697 2.803394 2.432735 1.399084 0.000000 6 C 1.399185 2.424625 2.803388 2.422246 1.397447 7 H 4.051342 2.661813 2.169955 3.432265 4.595618 8 H 1.089388 2.156515 3.410907 3.887910 3.408875 9 H 2.156517 1.088234 2.164172 3.420201 3.891617 10 C 3.791594 2.516026 1.481508 2.490853 3.778685 11 C 4.300391 3.793419 2.500322 1.502991 2.535382 12 H 3.409158 3.892788 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892013 3.408420 2.157947 14 H 4.845854 4.215998 2.895561 2.180414 3.246769 15 O 4.922307 4.198496 2.886600 2.392579 3.519440 16 S 4.984316 3.896396 2.728455 3.081841 4.381821 17 O 6.232524 5.047497 3.853977 4.214976 5.584986 18 H 4.862579 4.613590 3.443971 2.194580 2.693094 19 H 4.392553 3.179806 2.149257 2.900581 4.200118 6 7 8 9 10 6 C 0.000000 7 H 4.840631 0.000000 8 H 2.159624 4.740555 0.000000 9 H 3.409414 2.429031 2.481069 0.000000 10 C 4.284564 1.104800 4.669873 2.740167 0.000000 11 C 3.812344 3.927808 5.389684 4.663085 2.837843 12 H 2.158062 5.552716 4.307020 4.981005 4.650812 13 H 1.088635 5.910327 2.486404 4.306299 5.373152 14 H 4.459882 4.006236 5.916910 4.984962 2.916665 15 O 4.650592 3.676613 5.972790 4.892593 2.728541 16 S 5.183084 2.426201 5.921869 4.231042 1.843963 17 O 6.458911 3.021212 7.162838 5.249046 2.620173 18 H 4.081012 5.006475 5.933307 5.567377 3.929037 19 H 4.803214 1.751924 5.270750 3.384433 1.109945 11 12 13 14 15 11 C 0.000000 12 H 2.756252 0.000000 13 H 4.690478 2.483819 0.000000 14 H 1.106716 3.466069 5.349689 0.000000 15 O 1.431768 3.821173 5.570474 2.082244 0.000000 16 S 2.712105 5.001332 6.215783 3.029178 1.688644 17 O 3.537379 6.138693 7.509106 3.439382 2.581307 18 H 1.108808 2.461331 4.771724 1.803793 1.993920 19 H 2.983551 4.985018 5.872339 2.635999 3.127623 16 17 18 19 16 S 0.000000 17 O 1.461455 0.000000 18 H 3.582819 4.369849 0.000000 19 H 2.451824 2.692821 4.080627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815811 0.6978142 0.5734666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782324537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781142711004E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-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 -0.000128918 0.000082200 0.000174560 2 6 -0.000121362 0.000023252 -0.000190909 3 6 -0.000015972 -0.000050060 -0.000282354 4 6 -0.000009018 -0.000040695 -0.000097034 5 6 -0.000026668 0.000015193 0.000264674 6 6 -0.000125851 0.000087771 0.000411852 7 1 -0.000009913 0.000014335 -0.000066396 8 1 -0.000012689 0.000011519 0.000023554 9 1 -0.000014445 0.000006890 -0.000031861 10 6 -0.000002637 -0.000210048 -0.000432443 11 6 0.000061640 -0.000076036 -0.000275644 12 1 0.000002527 -0.000002673 0.000037072 13 1 0.000001819 0.000005838 0.000063742 14 1 0.000016100 -0.000003438 -0.000031284 15 8 -0.000107828 -0.000233363 -0.000554247 16 16 0.000774041 -0.000004633 0.000201639 17 8 -0.000271452 0.000434606 0.000867175 18 1 0.000004936 -0.000007141 -0.000024074 19 1 -0.000014311 -0.000053516 -0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867175 RMS 0.000222757 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023470601 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.56849 # 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 -2.966112 -1.074089 -0.206946 2 6 0 -1.688077 -1.559022 0.079059 3 6 0 -0.633341 -0.663310 0.311199 4 6 0 -0.873350 0.725050 0.256867 5 6 0 -2.155937 1.202417 -0.034359 6 6 0 -3.201217 0.304031 -0.264411 7 1 0 0.859604 -2.231547 0.446330 8 1 0 -3.782657 -1.772217 -0.387551 9 1 0 -1.512292 -2.632064 0.123198 10 6 0 0.736786 -1.144937 0.604328 11 6 0 0.289074 1.656570 0.456477 12 1 0 -2.340182 2.274838 -0.087373 13 1 0 -4.198284 0.677044 -0.492059 14 1 0 0.672960 1.637532 1.494283 15 8 0 1.338314 1.299220 -0.449985 16 16 0 1.957055 -0.270958 -0.466659 17 8 0 3.203264 -0.321846 0.295541 18 1 0 0.068439 2.705332 0.172176 19 1 0 0.997504 -0.986813 1.671788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424671 1.403089 0.000000 4 C 2.798513 2.431540 1.410000 0.000000 5 C 2.422529 2.803089 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803759 2.422386 1.397366 7 H 4.050010 2.660424 2.169450 3.432272 4.595287 8 H 1.089380 2.156488 3.411176 3.887890 3.408726 9 H 2.156357 1.088241 2.164231 3.419990 3.891317 10 C 3.791390 2.515420 1.481600 2.492011 3.779661 11 C 4.300332 3.793626 2.500759 1.502931 2.534808 12 H 3.409017 3.892484 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892375 3.408574 2.157935 14 H 4.846639 4.218449 2.898272 2.180572 3.244800 15 O 4.921356 4.196246 2.884154 2.391813 3.520214 16 S 4.995002 3.904345 2.732976 3.086538 4.390265 17 O 6.235348 5.050019 3.851803 4.209070 5.581510 18 H 4.861713 4.612888 3.443772 2.194460 2.692445 19 H 4.387198 3.174359 2.148374 2.903889 4.200935 6 7 8 9 10 6 C 0.000000 7 H 4.839894 0.000000 8 H 2.159640 4.738874 0.000000 9 H 3.409306 2.427081 2.480879 0.000000 10 C 4.285100 1.104884 4.669333 2.738866 0.000000 11 C 3.811977 3.929765 5.389615 4.663515 2.840905 12 H 2.157963 5.552565 4.306913 4.980706 4.651993 13 H 1.088625 5.909543 2.486473 4.306192 5.373694 14 H 4.458753 4.012831 5.917788 4.988452 2.922024 15 O 4.651041 3.674079 5.971764 4.889733 2.728976 16 S 5.194159 2.425254 5.933324 4.237821 1.843884 17 O 6.459307 3.026952 7.167516 5.253883 2.618462 18 H 4.080135 5.007381 5.932342 5.566768 3.931667 19 H 4.800459 1.752178 5.263808 3.376990 1.110157 11 12 13 14 15 11 C 0.000000 12 H 2.755180 0.000000 13 H 4.689943 2.483799 0.000000 14 H 1.106694 3.462198 5.347626 0.000000 15 O 1.431879 3.822911 5.571605 2.082626 0.000000 16 S 2.711034 5.009110 6.227965 3.022669 1.687773 17 O 3.525980 6.133448 7.510060 3.417394 2.581027 18 H 1.108787 2.460517 4.770753 1.803776 1.994196 19 H 2.994382 4.987300 5.869145 2.650287 3.137518 16 17 18 19 16 S 0.000000 17 O 1.461703 0.000000 18 H 3.582357 4.359604 0.000000 19 H 2.450744 2.683583 4.091934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866143 0.6968557 0.5727681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706784305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782268550785E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113704 0.000076458 0.000161079 2 6 -0.000112506 0.000022895 -0.000177825 3 6 -0.000013365 -0.000045824 -0.000261087 4 6 -0.000007374 -0.000037453 -0.000090214 5 6 -0.000018449 0.000012144 0.000247966 6 6 -0.000110417 0.000079496 0.000383463 7 1 -0.000009269 0.000016464 -0.000061873 8 1 -0.000011088 0.000010695 0.000021612 9 1 -0.000013683 0.000007083 -0.000029725 10 6 0.000000142 -0.000197135 -0.000402510 11 6 0.000058235 -0.000069765 -0.000259882 12 1 0.000003203 -0.000003190 0.000034763 13 1 0.000003609 0.000004651 0.000059462 14 1 0.000014804 -0.000002588 -0.000029605 15 8 -0.000094437 -0.000220194 -0.000511735 16 16 0.000714041 -0.000004749 0.000202669 17 8 -0.000280535 0.000408193 0.000793773 18 1 0.000004630 -0.000006769 -0.000023178 19 1 -0.000013839 -0.000050413 -0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793773 RMS 0.000206810 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025575667 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.83778 # 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 -2.970046 -1.071936 -0.202326 2 6 0 -1.690644 -1.558725 0.073977 3 6 0 -0.633602 -0.664810 0.303450 4 6 0 -0.872802 0.723794 0.254345 5 6 0 -2.156933 1.203143 -0.027152 6 6 0 -3.204554 0.306574 -0.253110 7 1 0 0.856814 -2.235962 0.423828 8 1 0 -3.788212 -1.768822 -0.380329 9 1 0 -1.515535 -2.632076 0.113172 10 6 0 0.736099 -1.150589 0.592179 11 6 0 0.290858 1.654752 0.448860 12 1 0 -2.340507 2.275902 -0.075511 13 1 0 -4.202864 0.681170 -0.472510 14 1 0 0.678524 1.636925 1.485261 15 8 0 1.336062 1.294734 -0.461377 16 16 0 1.963913 -0.271008 -0.465365 17 8 0 3.199666 -0.312924 0.314673 18 1 0 0.069915 2.703238 0.163855 19 1 0 0.994794 -1.003415 1.661915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424980 1.403239 0.000000 4 C 2.798504 2.431314 1.409911 0.000000 5 C 2.422359 2.802779 2.432917 1.399288 0.000000 6 C 1.399236 2.424510 2.804129 2.422530 1.397284 7 H 4.048689 2.659058 2.168951 3.432266 4.594943 8 H 1.089372 2.156462 3.411445 3.887873 3.408575 9 H 2.156196 1.088247 2.164289 3.419780 3.891014 10 C 3.791166 2.514795 1.481698 2.493192 3.780643 11 C 4.300275 3.793853 2.501227 1.502872 2.534209 12 H 3.408873 3.892175 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892737 3.408730 2.157923 14 H 4.847468 4.221002 2.901093 2.180729 3.242742 15 O 4.920447 4.194017 2.881727 2.391090 3.521073 16 S 5.005460 3.912147 2.737379 3.091047 4.398469 17 O 6.237686 5.052236 3.849402 4.202787 5.577495 18 H 4.860801 4.612155 3.443569 2.194334 2.691769 19 H 4.381786 3.168832 2.147500 2.907305 4.201813 6 7 8 9 10 6 C 0.000000 7 H 4.839158 0.000000 8 H 2.159655 4.737210 0.000000 9 H 3.409195 2.425171 2.480688 0.000000 10 C 4.285626 1.104965 4.668767 2.737537 0.000000 11 C 3.811594 3.931741 5.389548 4.663972 2.844067 12 H 2.157862 5.552397 4.306803 4.980404 4.653187 13 H 1.088614 5.908758 2.486543 4.306084 5.374222 14 H 4.457585 4.019661 5.918722 4.992083 2.927651 15 O 4.651562 3.671387 5.970773 4.886875 2.729385 16 S 5.204969 2.424330 5.944546 4.244514 1.843797 17 O 6.459117 3.032976 7.171688 5.258534 2.616840 18 H 4.079216 5.008242 5.931324 5.566129 3.934367 19 H 4.797699 1.752447 5.256782 3.369405 1.110368 11 12 13 14 15 11 C 0.000000 12 H 2.754064 0.000000 13 H 4.689383 2.483777 0.000000 14 H 1.106676 3.458157 5.345492 0.000000 15 O 1.431990 3.824753 5.572816 2.082990 0.000000 16 S 2.709884 5.016649 6.239858 3.016186 1.686938 17 O 3.514388 6.127624 7.510348 3.395341 2.580666 18 H 1.108768 2.459684 4.769733 1.803758 1.994474 19 H 3.005475 4.989669 5.865939 2.665075 3.147431 16 17 18 19 16 S 0.000000 17 O 1.461951 0.000000 18 H 3.581799 4.349175 0.000000 19 H 2.449680 2.674565 4.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913662 0.6959555 0.5721228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651894654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783310786468E-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=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099662 0.000070471 0.000149103 2 6 -0.000104312 0.000022463 -0.000163954 3 6 -0.000011087 -0.000041871 -0.000240499 4 6 -0.000006312 -0.000034275 -0.000084412 5 6 -0.000011056 0.000009002 0.000229906 6 6 -0.000096161 0.000071349 0.000355043 7 1 -0.000008635 0.000018754 -0.000057378 8 1 -0.000009559 0.000009879 0.000019947 9 1 -0.000012963 0.000007211 -0.000027454 10 6 0.000002777 -0.000184217 -0.000373329 11 6 0.000054199 -0.000063566 -0.000243553 12 1 0.000003796 -0.000003655 0.000032247 13 1 0.000005294 0.000003497 0.000055182 14 1 0.000013405 -0.000001811 -0.000027778 15 8 -0.000080560 -0.000205534 -0.000468164 16 16 0.000656293 -0.000003677 0.000202700 17 8 -0.000286322 0.000379696 0.000721079 18 1 0.000004277 -0.000006391 -0.000022174 19 1 -0.000013413 -0.000047325 -0.000056511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721079 RMS 0.000190977 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028082364 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.10706 # 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 -2.973873 -1.069801 -0.197683 2 6 0 -1.693172 -1.558420 0.068919 3 6 0 -0.633829 -0.666306 0.295697 4 6 0 -0.872176 0.722528 0.251784 5 6 0 -2.157793 1.203832 -0.019934 6 6 0 -3.207731 0.309074 -0.241774 7 1 0 0.854030 -2.240281 0.401002 8 1 0 -3.793644 -1.765448 -0.373085 9 1 0 -1.518777 -2.632062 0.103178 10 6 0 0.735431 -1.156287 0.579927 11 6 0 0.292662 1.652985 0.441133 12 1 0 -2.340665 2.276912 -0.063632 13 1 0 -4.207224 0.685232 -0.452907 14 1 0 0.684006 1.636549 1.476160 15 8 0 1.333954 1.290235 -0.472665 16 16 0 1.970668 -0.271045 -0.463996 17 8 0 3.195656 -0.303942 0.333720 18 1 0 0.071380 2.701141 0.155245 19 1 0 0.992079 -1.020286 1.651851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425292 1.403390 0.000000 4 C 2.798499 2.431090 1.409822 0.000000 5 C 2.422186 2.802463 2.433003 1.399391 0.000000 6 C 1.399260 2.424448 2.804499 2.422677 1.397203 7 H 4.047381 2.657716 2.168458 3.432243 4.594581 8 H 1.089364 2.156435 3.411717 3.887861 3.408423 9 H 2.156034 1.088254 2.164346 3.419569 3.890704 10 C 3.790923 2.514151 1.481803 2.494398 3.781632 11 C 4.300221 3.794101 2.501730 1.502814 2.533584 12 H 3.408726 3.891861 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893099 3.408890 2.157911 14 H 4.848316 4.223640 2.904019 2.180879 3.240581 15 O 4.919630 4.191854 2.879341 2.390424 3.522035 16 S 5.015717 3.919829 2.741672 3.095365 4.406431 17 O 6.239553 5.054154 3.846779 4.196142 5.572958 18 H 4.859849 4.611394 3.443363 2.194203 2.691066 19 H 4.376300 3.163200 2.146632 2.910847 4.202768 6 7 8 9 10 6 C 0.000000 7 H 4.838417 0.000000 8 H 2.159670 4.735563 0.000000 9 H 3.409082 2.423305 2.480497 0.000000 10 C 4.286141 1.105045 4.668172 2.736176 0.000000 11 C 3.811196 3.933735 5.389484 4.664457 2.847336 12 H 2.157760 5.552206 4.306690 4.980096 4.654394 13 H 1.088604 5.907967 2.486614 4.305974 5.374735 14 H 4.456356 4.026747 5.919683 4.995836 2.933567 15 O 4.652192 3.668537 5.969873 4.884065 2.729771 16 S 5.215528 2.423425 5.955569 4.251155 1.843702 17 O 6.458355 3.039268 7.175367 5.263001 2.615304 18 H 4.078257 5.009051 5.930258 5.565462 3.937140 19 H 4.794937 1.752732 5.249646 3.361638 1.110579 11 12 13 14 15 11 C 0.000000 12 H 2.752904 0.000000 13 H 4.688798 2.483752 0.000000 14 H 1.106663 3.453934 5.343261 0.000000 15 O 1.432098 3.826704 5.574143 2.083335 0.000000 16 S 2.708663 5.023939 6.251475 3.009754 1.686142 17 O 3.502639 6.121237 7.509985 3.373286 2.580230 18 H 1.108750 2.458829 4.768668 1.803742 1.994748 19 H 3.016853 4.992151 5.862725 2.680401 3.157364 16 17 18 19 16 S 0.000000 17 O 1.462200 0.000000 18 H 3.581151 4.338603 0.000000 19 H 2.448633 2.665777 4.115402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958335 0.6951098 0.5715263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614508936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784269702942E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000086540 0.000064275 0.000138163 2 6 -0.000096666 0.000021960 -0.000149565 3 6 -0.000009093 -0.000038096 -0.000220415 4 6 -0.000005784 -0.000031145 -0.000079236 5 6 -0.000004513 0.000005850 0.000210907 6 6 -0.000082952 0.000063447 0.000326586 7 1 -0.000008020 0.000021204 -0.000052867 8 1 -0.000008087 0.000009067 0.000018481 9 1 -0.000012268 0.000007277 -0.000025086 10 6 0.000005330 -0.000171287 -0.000344607 11 6 0.000049675 -0.000057457 -0.000226638 12 1 0.000004298 -0.000004060 0.000029579 13 1 0.000006867 0.000002385 0.000050908 14 1 0.000011959 -0.000001114 -0.000025834 15 8 -0.000066695 -0.000189823 -0.000424291 16 16 0.000600612 -0.000001792 0.000201821 17 8 -0.000288995 0.000349535 0.000649210 18 1 0.000003895 -0.000006015 -0.000021056 19 1 -0.000013024 -0.000044209 -0.000056062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649210 RMS 0.000175297 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031094945 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.37635 # 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 -2.977605 -1.067691 -0.192981 2 6 0 -1.695669 -1.558110 0.063907 3 6 0 -0.634024 -0.667800 0.287930 4 6 0 -0.871471 0.721251 0.249159 5 6 0 -2.158519 1.204477 -0.012736 6 6 0 -3.210755 0.311524 -0.230405 7 1 0 0.851252 -2.244495 0.377797 8 1 0 -3.798970 -1.762102 -0.365754 9 1 0 -1.522030 -2.632028 0.093256 10 6 0 0.734780 -1.162032 0.567542 11 6 0 0.294475 1.651274 0.433298 12 1 0 -2.340655 2.277865 -0.051787 13 1 0 -4.211371 0.689221 -0.433252 14 1 0 0.689368 1.636408 1.466993 15 8 0 1.332012 1.285745 -0.483821 16 16 0 1.977326 -0.271057 -0.462549 17 8 0 3.191239 -0.294930 0.352681 18 1 0 0.072822 2.699044 0.146347 19 1 0 0.989356 -1.037454 1.641563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425605 1.403542 0.000000 4 C 2.798500 2.430866 1.409733 0.000000 5 C 2.422011 2.802140 2.433086 1.399495 0.000000 6 C 1.399283 2.424383 2.804869 2.422830 1.397120 7 H 4.046084 2.656399 2.167968 3.432197 4.594197 8 H 1.089357 2.156408 3.411992 3.887854 3.408269 9 H 2.155871 1.088261 2.164403 3.419358 3.890388 10 C 3.790659 2.513485 1.481914 2.495629 3.782627 11 C 4.300175 3.794373 2.502268 1.502758 2.532934 12 H 3.408575 3.891541 3.421248 2.161507 1.089431 13 H 2.160242 3.409753 3.893459 3.409053 2.157898 14 H 4.849161 4.226346 2.907049 2.181021 3.238306 15 O 4.918947 4.189793 2.877018 2.389822 3.523113 16 S 5.025797 3.927411 2.745865 3.099492 4.414153 17 O 6.240957 5.055777 3.843938 4.189147 5.567913 18 H 4.858862 4.610609 3.443155 2.194065 2.690338 19 H 4.370726 3.157443 2.145770 2.914535 4.203817 6 7 8 9 10 6 C 0.000000 7 H 4.837669 0.000000 8 H 2.159686 4.733934 0.000000 9 H 3.408965 2.421489 2.480306 0.000000 10 C 4.286645 1.105122 4.667549 2.734780 0.000000 11 C 3.810783 3.935746 5.389426 4.664975 2.850716 12 H 2.157654 5.551986 4.306575 4.979782 4.655615 13 H 1.088593 5.907168 2.486687 4.305863 5.375233 14 H 4.455046 4.034100 5.920643 4.999698 2.939786 15 O 4.652961 3.665530 5.969111 4.881343 2.730139 16 S 5.225847 2.422537 5.966422 4.257769 1.843596 17 O 6.457035 3.045812 7.178563 5.267279 2.613852 18 H 4.077262 5.009801 5.929152 5.564773 3.939988 19 H 4.792175 1.753033 5.242376 3.353652 1.110788 11 12 13 14 15 11 C 0.000000 12 H 2.751697 0.000000 13 H 4.688188 2.483724 0.000000 14 H 1.106656 3.449521 5.340912 0.000000 15 O 1.432201 3.828764 5.575616 2.083658 0.000000 16 S 2.707376 5.030973 6.262824 3.003397 1.685382 17 O 3.490766 6.114304 7.508986 3.351286 2.579728 18 H 1.108735 2.457950 4.767560 1.803727 1.995015 19 H 3.028535 4.994772 5.859508 2.696295 3.167321 16 17 18 19 16 S 0.000000 17 O 1.462448 0.000000 18 H 3.580418 4.327931 0.000000 19 H 2.447599 2.657225 4.127606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000119 0.6943157 0.5709746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591936080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785145755916E-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=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074190 0.000057966 0.000127874 2 6 -0.000089405 0.000021410 -0.000134877 3 6 -0.000007343 -0.000034500 -0.000200666 4 6 -0.000005749 -0.000028011 -0.000074356 5 6 0.000001203 0.000002777 0.000191328 6 6 -0.000070723 0.000055811 0.000298128 7 1 -0.000007416 0.000023815 -0.000048287 8 1 -0.000006652 0.000008266 0.000017135 9 1 -0.000011585 0.000007292 -0.000022666 10 6 0.000007772 -0.000158306 -0.000316119 11 6 0.000044833 -0.000051489 -0.000209215 12 1 0.000004708 -0.000004406 0.000026835 13 1 0.000008336 0.000001320 0.000046634 14 1 0.000010498 -0.000000505 -0.000023812 15 8 -0.000053281 -0.000173376 -0.000380687 16 16 0.000546841 0.000000455 0.000199996 17 8 -0.000288677 0.000318171 0.000578369 18 1 0.000003499 -0.000005645 -0.000019817 19 1 -0.000012667 -0.000041043 -0.000055797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578369 RMS 0.000159818 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034756535 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.64564 # 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 -2.981249 -1.065610 -0.188195 2 6 0 -1.698141 -1.557798 0.058960 3 6 0 -0.634188 -0.669291 0.280138 4 6 0 -0.870693 0.719964 0.246454 5 6 0 -2.159113 1.205077 -0.005581 6 6 0 -3.213629 0.313921 -0.219004 7 1 0 0.848478 -2.248591 0.354169 8 1 0 -3.804202 -1.758792 -0.358281 9 1 0 -1.525298 -2.631974 0.083444 10 6 0 0.734144 -1.167824 0.555000 11 6 0 0.296289 1.649621 0.425358 12 1 0 -2.340478 2.278756 -0.040019 13 1 0 -4.215309 0.693131 -0.413549 14 1 0 0.694581 1.636505 1.457771 15 8 0 1.330250 1.281284 -0.494822 16 16 0 1.983894 -0.271033 -0.461027 17 8 0 3.186418 -0.285919 0.371556 18 1 0 0.074227 2.696950 0.137164 19 1 0 0.986624 -1.054945 1.631024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425922 1.403695 0.000000 4 C 2.798507 2.430643 1.409644 0.000000 5 C 2.421833 2.801810 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805238 2.422988 1.397038 7 H 4.044801 2.655111 2.167480 3.432123 4.593784 8 H 1.089349 2.156382 3.412269 3.887854 3.408113 9 H 2.155708 1.088268 2.164461 3.419147 3.890065 10 C 3.790374 2.512797 1.482032 2.496887 3.783629 11 C 4.300138 3.794672 2.502844 1.502703 2.532257 12 H 3.408420 3.891214 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893819 3.409220 2.157886 14 H 4.849985 4.229109 2.910178 2.181151 3.235907 15 O 4.918430 4.187865 2.874774 2.389293 3.524318 16 S 5.035716 3.934912 2.749962 3.103429 4.421633 17 O 6.241903 5.057105 3.840881 4.181818 5.562374 18 H 4.857844 4.609803 3.442945 2.193922 2.689585 19 H 4.365052 3.151541 2.144913 2.918383 4.204977 6 7 8 9 10 6 C 0.000000 7 H 4.836911 0.000000 8 H 2.159702 4.732327 0.000000 9 H 3.408846 2.419729 2.480115 0.000000 10 C 4.287140 1.105198 4.666896 2.733346 0.000000 11 C 3.810358 3.937771 5.389378 4.665527 2.854211 12 H 2.157547 5.551730 4.306457 4.979461 4.656852 13 H 1.088582 5.906358 2.486763 4.305750 5.375717 14 H 4.453640 4.041731 5.921582 5.003653 2.946323 15 O 4.653892 3.662364 5.968526 4.878743 2.730494 16 S 5.235933 2.421663 5.977127 4.264378 1.843480 17 O 6.455167 3.052597 7.181280 5.271361 2.612481 18 H 4.076234 5.010483 5.928011 5.564063 3.942912 19 H 4.789417 1.753350 5.234954 3.345411 1.110997 11 12 13 14 15 11 C 0.000000 12 H 2.750442 0.000000 13 H 4.687554 2.483692 0.000000 14 H 1.106655 3.444916 5.338428 0.000000 15 O 1.432298 3.830933 5.577254 2.083957 0.000000 16 S 2.706030 5.037745 6.273914 2.997134 1.684660 17 O 3.478801 6.106844 7.507363 3.329389 2.579166 18 H 1.108722 2.457047 4.766413 1.803715 1.995272 19 H 3.040538 4.997555 5.856292 2.712786 3.177305 16 17 18 19 16 S 0.000000 17 O 1.462696 0.000000 18 H 3.579607 4.317196 0.000000 19 H 2.446578 2.648916 4.140145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038957 0.6935710 0.5704646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581928575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785939609173E-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 -0.000062505 0.000051615 0.000117940 2 6 -0.000082428 0.000020835 -0.000120144 3 6 -0.000005783 -0.000031054 -0.000181159 4 6 -0.000006175 -0.000024871 -0.000069552 5 6 0.000006110 -0.000000143 0.000171532 6 6 -0.000059400 0.000048497 0.000269706 7 1 -0.000006829 0.000026572 -0.000043608 8 1 -0.000005250 0.000007480 0.000015859 9 1 -0.000010902 0.000007253 -0.000020234 10 6 0.000010113 -0.000145285 -0.000287658 11 6 0.000039813 -0.000045698 -0.000191336 12 1 0.000005026 -0.000004692 0.000024060 13 1 0.000009695 0.000000310 0.000042362 14 1 0.000009058 0.000000016 -0.000021741 15 8 -0.000040667 -0.000156550 -0.000337857 16 16 0.000494819 0.000002758 0.000197227 17 8 -0.000285462 0.000286052 0.000508752 18 1 0.000003100 -0.000005285 -0.000018463 19 1 -0.000012333 -0.000037810 -0.000055687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508752 RMS 0.000144591 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039247797 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.91493 # 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 -2.984810 -1.063564 -0.183301 2 6 0 -1.700591 -1.557487 0.054097 3 6 0 -0.634325 -0.670777 0.272317 4 6 0 -0.869842 0.718666 0.243653 5 6 0 -2.159577 1.205630 0.001509 6 6 0 -3.216357 0.316259 -0.207575 7 1 0 0.845710 -2.252556 0.330075 8 1 0 -3.809347 -1.755524 -0.350622 9 1 0 -1.528586 -2.631904 0.073776 10 6 0 0.733525 -1.173661 0.542282 11 6 0 0.298096 1.648031 0.417315 12 1 0 -2.340136 2.279585 -0.028364 13 1 0 -4.219041 0.696957 -0.393806 14 1 0 0.699620 1.636841 1.448505 15 8 0 1.328683 1.276871 -0.505651 16 16 0 1.990376 -0.270965 -0.459427 17 8 0 3.181198 -0.276937 0.390343 18 1 0 0.075586 2.694862 0.127700 19 1 0 0.983882 -1.072779 1.620205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426242 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421653 2.801472 2.433235 1.399708 0.000000 6 C 1.399327 2.424241 2.805607 2.423153 1.396954 7 H 4.043530 2.653852 2.166994 3.432017 4.593338 8 H 1.089342 2.156355 3.412549 3.887861 3.407956 9 H 2.155543 1.088276 2.164518 3.418935 3.889734 10 C 3.790067 2.512084 1.482156 2.498173 3.784640 11 C 4.300111 3.794999 2.503459 1.502650 2.531555 12 H 3.408263 3.890879 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894176 3.409393 2.157873 14 H 4.850773 4.231916 2.913404 2.181267 3.233380 15 O 4.918106 4.186095 2.872623 2.388841 3.525655 16 S 5.045486 3.942344 2.753970 3.107175 4.428871 17 O 6.242395 5.058135 3.837610 4.174167 5.556354 18 H 4.856801 4.608980 3.442734 2.193771 2.688809 19 H 4.359270 3.145478 2.144062 2.922407 4.206264 6 7 8 9 10 6 C 0.000000 7 H 4.836141 0.000000 8 H 2.159718 4.730744 0.000000 9 H 3.408723 2.418031 2.479924 0.000000 10 C 4.287624 1.105274 4.666211 2.731870 0.000000 11 C 3.809920 3.939806 5.389341 4.666115 2.857825 12 H 2.157436 5.551432 4.306337 4.979133 4.658105 13 H 1.088572 5.905534 2.486841 4.305635 5.376187 14 H 4.452125 4.049646 5.922481 5.007690 2.953187 15 O 4.654999 3.659037 5.968149 4.876293 2.730839 16 S 5.245792 2.420800 5.987698 4.270998 1.843354 17 O 6.452759 3.059609 7.183520 5.275239 2.611188 18 H 4.075175 5.011087 5.926840 5.563336 3.945914 19 H 4.786671 1.753682 5.227364 3.336886 1.111204 11 12 13 14 15 11 C 0.000000 12 H 2.749138 0.000000 13 H 4.686895 2.483655 0.000000 14 H 1.106661 3.440113 5.335796 0.000000 15 O 1.432388 3.833206 5.579073 2.084232 0.000000 16 S 2.704632 5.044250 6.284747 2.990983 1.683975 17 O 3.466772 6.098873 7.505125 3.307640 2.578553 18 H 1.108712 2.456120 4.765230 1.803705 1.995516 19 H 3.052876 5.000522 5.853086 2.729895 3.187320 16 17 18 19 16 S 0.000000 17 O 1.462943 0.000000 18 H 3.578725 4.306437 0.000000 19 H 2.445568 2.640857 4.153034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074787 0.6928739 0.5699940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582632520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786652156876E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000051407 0.000045299 0.000108092 2 6 -0.000075657 0.000020250 -0.000105569 3 6 -0.000004387 -0.000027760 -0.000161841 4 6 -0.000007007 -0.000021709 -0.000064632 5 6 0.000010233 -0.000002867 0.000151819 6 6 -0.000048941 0.000041553 0.000241404 7 1 -0.000006259 0.000029465 -0.000038798 8 1 -0.000003877 0.000006713 0.000014610 9 1 -0.000010212 0.000007171 -0.000017821 10 6 0.000012365 -0.000132253 -0.000259100 11 6 0.000034724 -0.000040130 -0.000173085 12 1 0.000005254 -0.000004919 0.000021294 13 1 0.000010941 -0.000000638 0.000038105 14 1 0.000007665 0.000000445 -0.000019652 15 8 -0.000029111 -0.000139657 -0.000296207 16 16 0.000444497 0.000004840 0.000193569 17 8 -0.000279511 0.000253626 0.000440524 18 1 0.000002712 -0.000004940 -0.000016999 19 1 -0.000012022 -0.000034489 -0.000055713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444497 RMS 0.000129680 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044841363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.18422 # 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 -2.988291 -1.061557 -0.178280 2 6 0 -1.703020 -1.557177 0.049334 3 6 0 -0.634434 -0.672258 0.264463 4 6 0 -0.868923 0.717358 0.240748 5 6 0 -2.159914 1.206133 0.008518 6 6 0 -3.218941 0.318535 -0.196123 7 1 0 0.842946 -2.256372 0.305482 8 1 0 -3.814408 -1.752306 -0.342741 9 1 0 -1.531895 -2.631819 0.064283 10 6 0 0.732921 -1.179541 0.529369 11 6 0 0.299888 1.646508 0.409175 12 1 0 -2.339632 2.280350 -0.016856 13 1 0 -4.222569 0.700693 -0.374032 14 1 0 0.704468 1.637419 1.439203 15 8 0 1.327318 1.272521 -0.516295 16 16 0 1.996773 -0.270847 -0.457750 17 8 0 3.175581 -0.268011 0.409039 18 1 0 0.076890 2.692784 0.117961 19 1 0 0.981132 -1.090973 1.609082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426565 1.404008 0.000000 4 C 2.798544 2.430200 1.409461 0.000000 5 C 2.421470 2.801125 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805974 2.423325 1.396870 7 H 4.042274 2.652627 2.166507 3.431874 4.592853 8 H 1.089335 2.156329 3.412833 3.887876 3.407798 9 H 2.155377 1.088284 2.164576 3.418722 3.889395 10 C 3.789737 2.511345 1.482286 2.499487 3.785660 11 C 4.300098 3.795356 2.504112 1.502600 2.530827 12 H 3.408102 3.890536 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894533 3.409571 2.157860 14 H 4.851514 4.234758 2.916724 2.181367 3.230720 15 O 4.917993 4.184505 2.870578 2.388471 3.527127 16 S 5.055115 3.949715 2.757892 3.110733 4.435868 17 O 6.242433 5.058862 3.834127 4.166207 5.549867 18 H 4.855736 4.608141 3.442522 2.193615 2.688011 19 H 4.353371 3.139240 2.143215 2.926619 4.207691 6 7 8 9 10 6 C 0.000000 7 H 4.835357 0.000000 8 H 2.159736 4.729188 0.000000 9 H 3.408596 2.416403 2.479733 0.000000 10 C 4.288099 1.105349 4.665494 2.730350 0.000000 11 C 3.809470 3.941844 5.389318 4.666740 2.861559 12 H 2.157322 5.551085 4.306214 4.978798 4.659376 13 H 1.088561 5.904694 2.486922 4.305518 5.376644 14 H 4.450492 4.057845 5.923326 5.011798 2.960383 15 O 4.656294 3.655546 5.968001 4.874017 2.731177 16 S 5.255425 2.419947 5.998147 4.277639 1.843216 17 O 6.449819 3.066837 7.185280 5.278899 2.609971 18 H 4.074090 5.011602 5.925645 5.562596 3.948992 19 H 4.783940 1.754031 5.219595 3.328049 1.111410 11 12 13 14 15 11 C 0.000000 12 H 2.747785 0.000000 13 H 4.686214 2.483615 0.000000 14 H 1.106673 3.435114 5.333007 0.000000 15 O 1.432471 3.835580 5.581081 2.084482 0.000000 16 S 2.703188 5.050485 6.295324 2.984956 1.683325 17 O 3.454706 6.090410 7.502280 3.286077 2.577898 18 H 1.108705 2.455169 4.764014 1.803699 1.995745 19 H 3.065562 5.003694 5.849898 2.747639 3.197370 16 17 18 19 16 S 0.000000 17 O 1.463188 0.000000 18 H 3.577780 4.295687 0.000000 19 H 2.444570 2.633055 4.166283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107543 0.6922233 0.5695608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592570968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787284530559E-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 -0.000040841 0.000039077 0.000098144 2 6 -0.000069065 0.000019666 -0.000091344 3 6 -0.000003123 -0.000024599 -0.000142687 4 6 -0.000008185 -0.000018551 -0.000059458 5 6 0.000013585 -0.000005357 0.000132432 6 6 -0.000039307 0.000035030 0.000213327 7 1 -0.000005705 0.000032477 -0.000033838 8 1 -0.000002532 0.000005972 0.000013350 9 1 -0.000009514 0.000007049 -0.000015464 10 6 0.000014523 -0.000119250 -0.000230360 11 6 0.000029662 -0.000034827 -0.000154554 12 1 0.000005395 -0.000005090 0.000018571 13 1 0.000012068 -0.000001521 0.000033877 14 1 0.000006340 0.000000781 -0.000017571 15 8 -0.000018796 -0.000122968 -0.000256056 16 16 0.000395849 0.000006487 0.000189051 17 8 -0.000270967 0.000221308 0.000373875 18 1 0.000002344 -0.000004614 -0.000015437 19 1 -0.000011729 -0.000031071 -0.000055858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395849 RMS 0.000115152 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051922730 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.45351 # 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 -2.991692 -1.059595 -0.173120 2 6 0 -1.705430 -1.556872 0.044688 3 6 0 -0.634517 -0.673731 0.256576 4 6 0 -0.867938 0.716043 0.237732 5 6 0 -2.160127 1.206586 0.015429 6 6 0 -3.221382 0.320746 -0.184653 7 1 0 0.840187 -2.260022 0.280361 8 1 0 -3.819385 -1.749145 -0.334610 9 1 0 -1.535222 -2.631723 0.054993 10 6 0 0.732334 -1.185458 0.516247 11 6 0 0.301660 1.645056 0.400940 12 1 0 -2.338969 2.281050 -0.005519 13 1 0 -4.225893 0.704335 -0.354241 14 1 0 0.709110 1.638241 1.429874 15 8 0 1.326161 1.268249 -0.526744 16 16 0 2.003086 -0.270674 -0.455995 17 8 0 3.169570 -0.259164 0.427642 18 1 0 0.078130 2.690720 0.107953 19 1 0 0.978375 -1.109539 1.597628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426892 1.404168 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421286 2.800769 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806339 2.423504 1.396785 7 H 4.041035 2.651438 2.166018 3.431686 4.592325 8 H 1.089327 2.156303 3.413121 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418509 3.889047 10 C 3.789385 2.510579 1.482422 2.500829 3.786690 11 C 4.300099 3.795744 2.504804 1.502552 2.530074 12 H 3.407938 3.890185 3.421196 2.161562 1.089447 13 H 2.160440 3.409536 3.894887 3.409755 2.157846 14 H 4.852200 4.237628 2.920133 2.181451 3.227925 15 O 4.918105 4.183107 2.868647 2.388184 3.528733 16 S 5.064605 3.957029 2.761732 3.114104 4.442622 17 O 6.242015 5.059281 3.830432 4.157952 5.542925 18 H 4.854654 4.607291 3.442308 2.193452 2.687194 19 H 4.347353 3.132817 2.142376 2.931031 4.209274 6 7 8 9 10 6 C 0.000000 7 H 4.834557 0.000000 8 H 2.159755 4.727662 0.000000 9 H 3.408466 2.414854 2.479543 0.000000 10 C 4.288564 1.105424 4.664744 2.728782 0.000000 11 C 3.809009 3.943880 5.389308 4.667404 2.865412 12 H 2.157205 5.550684 4.306089 4.978454 4.660667 13 H 1.088550 5.903837 2.487005 4.305399 5.377088 14 H 4.448737 4.066327 5.924107 5.015967 2.967917 15 O 4.657783 3.651888 5.968100 4.871932 2.731509 16 S 5.264834 2.419103 6.008476 4.284308 1.843067 17 O 6.446354 3.074272 7.186554 5.282327 2.608830 18 H 4.072982 5.012015 5.924431 5.561844 3.952144 19 H 4.781235 1.754394 5.211635 3.318877 1.111614 11 12 13 14 15 11 C 0.000000 12 H 2.746383 0.000000 13 H 4.685508 2.483570 0.000000 14 H 1.106692 3.429918 5.330056 0.000000 15 O 1.432544 3.838048 5.583283 2.084707 0.000000 16 S 2.701705 5.056448 6.305646 2.979066 1.682712 17 O 3.442626 6.081473 7.498836 3.264733 2.577208 18 H 1.108701 2.454195 4.762768 1.803696 1.995957 19 H 3.078604 5.007090 5.846738 2.766034 3.207459 16 17 18 19 16 S 0.000000 17 O 1.463431 0.000000 18 H 3.576779 4.284976 0.000000 19 H 2.443582 2.625517 4.179897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137162 0.6916183 0.5691637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610605826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787838105084E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030801 0.000033023 0.000087953 2 6 -0.000062610 0.000019094 -0.000077631 3 6 -0.000001976 -0.000021593 -0.000123708 4 6 -0.000009663 -0.000015392 -0.000053956 5 6 0.000016216 -0.000007590 0.000113588 6 6 -0.000030487 0.000028942 0.000185583 7 1 -0.000005171 0.000035589 -0.000028715 8 1 -0.000001218 0.000005264 0.000012058 9 1 -0.000008804 0.000006897 -0.000013190 10 6 0.000016583 -0.000106334 -0.000201395 11 6 0.000024709 -0.000029828 -0.000135853 12 1 0.000005451 -0.000005208 0.000015927 13 1 0.000013076 -0.000002335 0.000029696 14 1 0.000005097 0.000001023 -0.000015520 15 8 -0.000009846 -0.000106715 -0.000217646 16 16 0.000348901 0.000007538 0.000183715 17 8 -0.000260004 0.000189482 0.000308987 18 1 0.000002003 -0.000004312 -0.000013788 19 1 -0.000011456 -0.000027546 -0.000056105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348901 RMS 0.000101089 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061071341 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.72280 # 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 -2.995012 -1.057680 -0.167810 2 6 0 -1.707818 -1.556573 0.040170 3 6 0 -0.634574 -0.675195 0.248656 4 6 0 -0.866890 0.714723 0.234600 5 6 0 -2.160219 1.206989 0.022233 6 6 0 -3.223680 0.322888 -0.173171 7 1 0 0.837432 -2.263487 0.254692 8 1 0 -3.824275 -1.746047 -0.326212 9 1 0 -1.538566 -2.631618 0.045928 10 6 0 0.731762 -1.191409 0.502906 11 6 0 0.303408 1.643679 0.392615 12 1 0 -2.338151 2.281685 0.005624 13 1 0 -4.229012 0.707878 -0.334447 14 1 0 0.713537 1.639309 1.420525 15 8 0 1.325215 1.264066 -0.536993 16 16 0 2.009317 -0.270442 -0.454161 17 8 0 3.163170 -0.250419 0.446148 18 1 0 0.079302 2.688671 0.097683 19 1 0 0.975616 -1.128488 1.585824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427221 1.404331 0.000000 4 C 2.798615 2.429763 1.409269 0.000000 5 C 2.421099 2.800404 2.433408 1.400045 0.000000 6 C 1.399388 2.423990 2.806703 2.423690 1.396699 7 H 4.039815 2.650292 2.165528 3.431450 4.591748 8 H 1.089320 2.156276 3.413413 3.887933 3.407480 9 H 2.155041 1.088302 2.164692 3.418295 3.888691 10 C 3.789008 2.509784 1.482563 2.502202 3.787732 11 C 4.300114 3.796163 2.505536 1.502506 2.529295 12 H 3.407771 3.889825 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895238 3.409945 2.157832 14 H 4.852823 4.240518 2.923629 2.181519 3.224995 15 O 4.918451 4.181914 2.866836 2.387981 3.530473 16 S 5.073958 3.964289 2.765490 3.117292 4.449133 17 O 6.241139 5.059385 3.826525 4.149413 5.535540 18 H 4.853559 4.606430 3.442093 2.193284 2.686359 19 H 4.341213 3.126199 2.141543 2.935653 4.211025 6 7 8 9 10 6 C 0.000000 7 H 4.833740 0.000000 8 H 2.159775 4.726173 0.000000 9 H 3.408331 2.413394 2.479353 0.000000 10 C 4.289021 1.105499 4.663961 2.727163 0.000000 11 C 3.808537 3.945903 5.389315 4.668107 2.869385 12 H 2.157085 5.550222 4.305961 4.978103 4.661978 13 H 1.088539 5.902961 2.487092 4.305278 5.377520 14 H 4.446854 4.075087 5.924817 5.020189 2.975789 15 O 4.659467 3.648058 5.968455 4.870050 2.731836 16 S 5.274017 2.418267 6.018685 4.291004 1.842906 17 O 6.442367 3.081907 7.187338 5.285509 2.607763 18 H 4.071852 5.012313 5.923202 5.561083 3.955367 19 H 4.778561 1.754773 5.203481 3.309349 1.111816 11 12 13 14 15 11 C 0.000000 12 H 2.744931 0.000000 13 H 4.684780 2.483520 0.000000 14 H 1.106718 3.424528 5.326939 0.000000 15 O 1.432608 3.840604 5.585678 2.084906 0.000000 16 S 2.700188 5.062138 6.315710 2.973322 1.682133 17 O 3.430556 6.072080 7.494799 3.243638 2.576492 18 H 1.108700 2.453201 4.761496 1.803698 1.996149 19 H 3.092009 5.010725 5.843615 2.785086 3.217589 16 17 18 19 16 S 0.000000 17 O 1.463672 0.000000 18 H 3.575729 4.274332 0.000000 19 H 2.442605 2.618254 4.193881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163581 0.6910587 0.5688017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635904860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788314493923E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021294 0.000027202 0.000077442 2 6 -0.000056284 0.000018545 -0.000064573 3 6 -0.000000928 -0.000018756 -0.000104952 4 6 -0.000011392 -0.000012250 -0.000048088 5 6 0.000018164 -0.000009551 0.000095464 6 6 -0.000022465 0.000023306 0.000158294 7 1 -0.000004657 0.000038780 -0.000023420 8 1 0.000000059 0.000004592 0.000010716 9 1 -0.000008085 0.000006718 -0.000011019 10 6 0.000018540 -0.000093572 -0.000172211 11 6 0.000019931 -0.000025171 -0.000117089 12 1 0.000005431 -0.000005278 0.000013385 13 1 0.000013961 -0.000003076 0.000025581 14 1 0.000003945 0.000001173 -0.000013521 15 8 -0.000002328 -0.000091089 -0.000181158 16 16 0.000303703 0.000007888 0.000177607 17 8 -0.000246794 0.000158486 0.000246042 18 1 0.000001696 -0.000004038 -0.000012065 19 1 -0.000011201 -0.000023911 -0.000056437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303703 RMS 0.000087587 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073183706 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.99209 # 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 -2.998247 -1.055816 -0.162342 2 6 0 -1.710182 -1.556280 0.035793 3 6 0 -0.634605 -0.676647 0.240707 4 6 0 -0.865782 0.713399 0.231353 5 6 0 -2.160191 1.207343 0.028919 6 6 0 -3.225835 0.324961 -0.161686 7 1 0 0.834682 -2.266746 0.228459 8 1 0 -3.829074 -1.743018 -0.317532 9 1 0 -1.541920 -2.631505 0.037110 10 6 0 0.731207 -1.197387 0.489337 11 6 0 0.305127 1.642379 0.384205 12 1 0 -2.337185 2.282258 0.016559 13 1 0 -4.231926 0.711319 -0.314664 14 1 0 0.717743 1.640623 1.411163 15 8 0 1.324481 1.259980 -0.547036 16 16 0 2.015463 -0.270150 -0.452249 17 8 0 3.156383 -0.241796 0.464554 18 1 0 0.080400 2.686640 0.087159 19 1 0 0.972858 -1.147823 1.573647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427555 1.404496 0.000000 4 C 2.798666 2.429547 1.409169 0.000000 5 C 2.420911 2.800030 2.433451 1.400163 0.000000 6 C 1.399408 2.423896 2.807064 2.423884 1.396612 7 H 4.038617 2.649191 2.165034 3.431159 4.591120 8 H 1.089312 2.156250 3.413708 3.887976 3.407319 9 H 2.154870 1.088312 2.164750 3.418081 3.888326 10 C 3.788609 2.508961 1.482710 2.503604 3.788785 11 C 4.300146 3.796614 2.506306 1.502462 2.528493 12 H 3.407601 3.889457 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895587 3.410141 2.157817 14 H 4.853379 4.243424 2.927209 2.181570 3.221930 15 O 4.919032 4.180931 2.865149 2.387863 3.532341 16 S 5.083170 3.971492 2.769168 3.120297 4.455401 17 O 6.239800 5.059165 3.822407 4.140602 5.527725 18 H 4.852453 4.605561 3.441876 2.193110 2.685510 19 H 4.334951 3.119380 2.140718 2.940493 4.212955 6 7 8 9 10 6 C 0.000000 7 H 4.832904 0.000000 8 H 2.159796 4.724724 0.000000 9 H 3.408193 2.412033 2.479163 0.000000 10 C 4.289470 1.105575 4.663144 2.725493 0.000000 11 C 3.808054 3.947904 5.389337 4.668848 2.873476 12 H 2.156961 5.549692 4.305832 4.977744 4.663311 13 H 1.088528 5.902065 2.487181 4.305154 5.377942 14 H 4.444843 4.084116 5.925449 5.024458 2.983998 15 O 4.661344 3.644049 5.969069 4.868381 2.732159 16 S 5.282972 2.417437 6.028773 4.297726 1.842734 17 O 6.437864 3.089735 7.187623 5.288428 2.606769 18 H 4.070706 5.012479 5.921961 5.560315 3.958657 19 H 4.775929 1.755167 5.195129 3.299450 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743432 0.000000 13 H 4.684030 2.483465 0.000000 14 H 1.106751 3.418947 5.323655 0.000000 15 O 1.432662 3.843239 5.588263 2.085081 0.000000 16 S 2.698643 5.067555 6.325511 2.967733 1.681589 17 O 3.418513 6.062246 7.490175 3.222815 2.575755 18 H 1.108702 2.452188 4.760200 1.803703 1.996322 19 H 3.105780 5.014615 5.840540 2.804803 3.227763 16 17 18 19 16 S 0.000000 17 O 1.463909 0.000000 18 H 3.574639 4.263782 0.000000 19 H 2.441637 2.611274 4.208235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186745 0.6905442 0.5684742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667901970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene IRC PM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788715542720E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-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 -0.000012329 0.000021660 0.000066587 2 6 -0.000050105 0.000018022 -0.000052286 3 6 0.000000028 -0.000016098 -0.000086458 4 6 -0.000013318 -0.000009149 -0.000041850 5 6 0.000019475 -0.000011233 0.000078184 6 6 -0.000015240 0.000018133 0.000131567 7 1 -0.000004161 0.000042027 -0.000017952 8 1 0.000001293 0.000003963 0.000009308 9 1 -0.000007360 0.000006518 -0.000008975 10 6 0.000020404 -0.000081027 -0.000142869 11 6 0.000015385 -0.000020889 -0.000098386 12 1 0.000005340 -0.000005304 0.000010958 13 1 0.000014722 -0.000003744 0.000021574 14 1 0.000002888 0.000001228 -0.000011586 15 8 0.000003763 -0.000076280 -0.000146708 16 16 0.000260256 0.000007522 0.000170768 17 8 -0.000231499 0.000128610 0.000185246 18 1 0.000001426 -0.000003793 -0.000010282 19 1 -0.000010969 -0.000020166 -0.000056839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260256 RMS 0.000074768 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089731147 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 14.26138 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001352 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 -0.07514 -14.26138 2 -0.07510 -13.99209 3 -0.07506 -13.72280 4 -0.07500 -13.45351 5 -0.07494 -13.18422 6 -0.07487 -12.91493 7 -0.07479 -12.64564 8 -0.07470 -12.37635 9 -0.07460 -12.10706 10 -0.07450 -11.83778 11 -0.07439 -11.56849 12 -0.07427 -11.29920 13 -0.07414 -11.02992 14 -0.07400 -10.76063 15 -0.07385 -10.49135 16 -0.07370 -10.22208 17 -0.07353 -9.95281 18 -0.07336 -9.68355 19 -0.07318 -9.41429 20 -0.07299 -9.14505 21 -0.07278 -8.87581 22 -0.07257 -8.60658 23 -0.07234 -8.33737 24 -0.07210 -8.06816 25 -0.07184 -7.79898 26 -0.07156 -7.52982 27 -0.07126 -7.26072 28 -0.07093 -6.99169 29 -0.07056 -6.72276 30 -0.07015 -6.45391 31 -0.06967 -6.18508 32 -0.06912 -5.91620 33 -0.06846 -5.64728 34 -0.06768 -5.37834 35 -0.06675 -5.10951 36 -0.06564 -4.84093 37 -0.06427 -4.57267 38 -0.06254 -4.30443 39 -0.06032 -4.03624 40 -0.05743 -3.76816 41 -0.05369 -3.49968 42 -0.04901 -3.23074 43 -0.04349 -2.96160 44 -0.03737 -2.69237 45 -0.03093 -2.42312 46 -0.02449 -2.15385 47 -0.01837 -1.88458 48 -0.01288 -1.61531 49 -0.00830 -1.34605 50 -0.00480 -1.07680 51 -0.00238 -0.80757 52 -0.00092 -0.53836 53 -0.00020 -0.26921 54 0.00000 0.00000 55 -0.00014 0.26921 56 -0.00050 0.53840 57 -0.00098 0.80763 58 -0.00151 1.07687 59 -0.00207 1.34612 60 -0.00262 1.61538 61 -0.00315 1.88463 62 -0.00365 2.15389 63 -0.00411 2.42315 64 -0.00454 2.69241 65 -0.00494 2.96168 66 -0.00531 3.23095 67 -0.00564 3.50022 68 -0.00595 3.76950 69 -0.00623 4.03878 70 -0.00649 4.30806 71 -0.00673 4.57734 72 -0.00695 4.84662 73 -0.00716 5.11591 74 -0.00734 5.38519 75 -0.00752 5.65448 76 -0.00768 5.92377 77 -0.00784 6.19306 78 -0.00798 6.46235 79 -0.00811 6.73164 80 -0.00823 7.00093 81 -0.00835 7.27021 82 -0.00846 7.53950 83 -0.00856 7.80878 84 -0.00865 8.07806 85 -0.00874 8.34734 86 -0.00882 8.61661 87 -0.00890 8.88588 88 -0.00897 9.15515 89 -0.00904 9.42442 90 -0.00910 9.69368 91 -0.00917 9.96295 92 -0.00922 10.23221 93 -0.00928 10.50148 94 -0.00933 10.77075 95 -0.00938 11.04002 96 -0.00943 11.30929 97 -0.00948 11.57856 98 -0.00952 11.84783 99 -0.00956 12.11709 -------------------------------------------------------------------------- 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 -2.998247 -1.055816 -0.162342 2 6 0 -1.710182 -1.556280 0.035793 3 6 0 -0.634605 -0.676647 0.240707 4 6 0 -0.865782 0.713399 0.231353 5 6 0 -2.160191 1.207343 0.028919 6 6 0 -3.225835 0.324961 -0.161686 7 1 0 0.834682 -2.266746 0.228459 8 1 0 -3.829074 -1.743018 -0.317532 9 1 0 -1.541920 -2.631505 0.037110 10 6 0 0.731207 -1.197387 0.489337 11 6 0 0.305127 1.642379 0.384205 12 1 0 -2.337185 2.282258 0.016559 13 1 0 -4.231926 0.711319 -0.314664 14 1 0 0.717743 1.640623 1.411163 15 8 0 1.324481 1.259980 -0.547036 16 16 0 2.015463 -0.270150 -0.452249 17 8 0 3.156383 -0.241796 0.464554 18 1 0 0.080400 2.686640 0.087159 19 1 0 0.972858 -1.147823 1.573647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427555 1.404496 0.000000 4 C 2.798666 2.429547 1.409169 0.000000 5 C 2.420911 2.800030 2.433451 1.400163 0.000000 6 C 1.399408 2.423896 2.807064 2.423884 1.396612 7 H 4.038617 2.649191 2.165034 3.431159 4.591120 8 H 1.089312 2.156250 3.413708 3.887976 3.407319 9 H 2.154870 1.088312 2.164750 3.418081 3.888326 10 C 3.788609 2.508961 1.482710 2.503604 3.788785 11 C 4.300146 3.796614 2.506306 1.502462 2.528493 12 H 3.407601 3.889457 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895587 3.410141 2.157817 14 H 4.853379 4.243424 2.927209 2.181570 3.221930 15 O 4.919032 4.180931 2.865149 2.387863 3.532341 16 S 5.083170 3.971492 2.769168 3.120297 4.455401 17 O 6.239800 5.059165 3.822407 4.140602 5.527725 18 H 4.852453 4.605561 3.441876 2.193110 2.685510 19 H 4.334951 3.119380 2.140718 2.940493 4.212955 6 7 8 9 10 6 C 0.000000 7 H 4.832904 0.000000 8 H 2.159796 4.724724 0.000000 9 H 3.408193 2.412033 2.479163 0.000000 10 C 4.289470 1.105575 4.663144 2.725493 0.000000 11 C 3.808054 3.947904 5.389337 4.668848 2.873476 12 H 2.156961 5.549692 4.305832 4.977744 4.663311 13 H 1.088528 5.902065 2.487181 4.305154 5.377942 14 H 4.444843 4.084116 5.925449 5.024458 2.983998 15 O 4.661344 3.644049 5.969069 4.868381 2.732159 16 S 5.282972 2.417437 6.028773 4.297726 1.842734 17 O 6.437864 3.089735 7.187623 5.288428 2.606769 18 H 4.070706 5.012479 5.921961 5.560315 3.958657 19 H 4.775929 1.755167 5.195129 3.299450 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743432 0.000000 13 H 4.684030 2.483465 0.000000 14 H 1.106751 3.418947 5.323655 0.000000 15 O 1.432662 3.843239 5.588263 2.085081 0.000000 16 S 2.698643 5.067555 6.325511 2.967733 1.681589 17 O 3.418513 6.062246 7.490175 3.222815 2.575755 18 H 1.108702 2.452188 4.760200 1.803703 1.996322 19 H 3.105780 5.014615 5.840540 2.804803 3.227763 16 17 18 19 16 S 0.000000 17 O 1.463909 0.000000 18 H 3.574639 4.263782 0.000000 19 H 2.441637 2.611274 4.208235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186745 0.6905442 0.5684742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907012 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 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 0.810689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562144 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779398 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699619 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 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 0.792091 Mulliken charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092988 4 C -0.102342 5 C -0.123437 6 C -0.167082 7 H 0.189311 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018029 12 H 0.149115 13 H 0.151022 14 H 0.136400 15 O -0.562144 16 S 1.220602 17 O -0.699619 18 H 0.154282 19 H 0.207909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052746 3 C 0.092988 4 C -0.102342 5 C 0.025678 6 C -0.016061 10 C -0.214183 11 C 0.272653 15 O -0.562144 16 S 1.220602 17 O -0.699619 APT charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092988 4 C -0.102342 5 C -0.123437 6 C -0.167082 7 H 0.189311 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018029 12 H 0.149115 13 H 0.151022 14 H 0.136400 15 O -0.562144 16 S 1.220602 17 O -0.699619 18 H 0.154282 19 H 0.207909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052746 3 C 0.092988 4 C -0.102342 5 C 0.025678 6 C -0.016061 10 C -0.214183 11 C 0.272653 15 O -0.562144 16 S 1.220602 17 O -0.699619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0450 Y= -0.9984 Z= -0.6141 Tot= 4.2114 N-N= 3.410667901970D+02 E-N=-6.103378199570D+02 KE=-3.436847884967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.620 95.101 11.356 -2.422 30.589 This type of calculation cannot be archived. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 23:37:25 2018.