Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8296. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc _reaction.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 -3.01065 0.272 -0.59276 C -2.13031 1.19756 -0.14316 C -0.8853 0.81532 0.51383 C -0.58479 -0.60662 0.64618 C -1.56592 -1.55525 0.12437 C -2.71903 -1.13925 -0.45123 H 0.86742 1.59213 1.53345 H -3.94764 0.55361 -1.06791 H -2.32756 2.26512 -0.2476 C 0.04317 1.76536 0.85119 C 0.6314 -1.04483 1.10539 H -1.33748 -2.61445 0.23563 H -3.45825 -1.84842 -0.82416 H 0.88917 -2.09611 1.12514 O 1.45933 1.18648 -0.55398 S 1.98414 -0.16855 -0.60383 O 3.25516 -0.65101 -0.16728 H -0.06617 2.80492 0.56494 H 1.24698 -0.46953 1.78911 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 -3.010655 0.271998 -0.592759 2 6 0 -2.130312 1.197558 -0.143163 3 6 0 -0.885301 0.815319 0.513833 4 6 0 -0.584788 -0.606621 0.646180 5 6 0 -1.565924 -1.555246 0.124367 6 6 0 -2.719032 -1.139247 -0.451231 7 1 0 0.867423 1.592129 1.533448 8 1 0 -3.947641 0.553614 -1.067915 9 1 0 -2.327561 2.265115 -0.247600 10 6 0 0.043170 1.765358 0.851188 11 6 0 0.631399 -1.044830 1.105385 12 1 0 -1.337484 -2.614449 0.235625 13 1 0 -3.458253 -1.848422 -0.824161 14 1 0 0.889173 -2.096107 1.125141 15 8 0 1.459332 1.186481 -0.553980 16 16 0 1.984141 -0.168547 -0.603832 17 8 0 3.255160 -0.651012 -0.167280 18 1 0 -0.066172 2.804921 0.564935 19 1 0 1.246976 -0.469529 1.789107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354179 0.000000 3 C 2.457005 1.458699 0.000000 4 C 2.862127 2.503351 1.459362 0.000000 5 C 2.437281 2.822771 2.496900 1.461098 0.000000 6 C 1.447994 2.429435 2.848552 2.458251 1.354262 7 H 4.615516 3.457329 2.171426 2.780407 4.220504 8 H 1.087669 2.138344 3.456637 3.948803 3.397264 9 H 2.135010 1.090638 2.182155 3.476056 3.913261 10 C 3.693366 2.456655 1.370562 2.462244 3.760833 11 C 4.228745 3.770176 2.471936 1.371863 2.459908 12 H 3.437630 3.911963 3.470616 2.183227 1.089254 13 H 2.179466 3.391929 3.937744 3.458435 2.136953 14 H 4.875219 4.644794 3.463937 2.149543 2.705842 15 O 4.562737 3.613092 2.602939 2.972209 4.138767 16 S 5.014199 4.359723 3.232780 2.890300 3.880228 17 O 6.347710 5.693953 4.444936 3.925416 4.913812 18 H 4.052892 2.710294 2.152231 3.451693 4.631891 19 H 4.934630 4.233075 2.797099 2.163431 3.444205 6 7 8 9 10 6 C 0.000000 7 H 4.925650 0.000000 8 H 2.180724 5.570498 0.000000 9 H 3.432841 3.719269 2.495358 0.000000 10 C 4.214592 1.083919 4.591062 2.660349 0.000000 11 C 3.695586 2.681883 5.314684 4.641309 2.882323 12 H 2.134635 4.923541 4.306827 5.002390 4.633339 13 H 1.090162 6.008925 2.463472 4.304890 5.303411 14 H 4.052120 3.710832 5.935089 5.590354 3.962535 15 O 4.783126 2.207320 5.468090 3.949415 2.077284 16 S 4.804725 2.985801 5.993574 4.963908 3.102328 17 O 6.000831 3.691266 7.358166 6.298970 4.146444 18 H 4.860733 1.811210 4.774975 2.462820 1.083784 19 H 4.604004 2.111837 6.016099 4.940017 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.663961 0.000000 13 H 4.592838 2.491507 0.000000 14 H 1.082599 2.453145 4.770874 0.000000 15 O 2.901330 4.784634 5.785004 3.730940 0.000000 16 S 2.349299 4.209551 5.700016 2.811368 1.453964 17 O 2.942599 5.010968 6.850927 3.058847 2.598252 18 H 3.949592 5.576222 5.923631 5.024599 2.489675 19 H 1.085072 3.700462 5.556050 1.792939 2.877068 16 17 18 19 16 S 0.000000 17 O 1.427879 0.000000 18 H 3.796223 4.848800 0.000000 19 H 2.521936 2.809482 3.734297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0115168 0.6907877 0.5918951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3131156379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776810559E-02 A.U. after 21 cycles NFock= 20 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10090 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23447 0.27919 0.28859 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069759 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142610 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055097 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 0.852420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543498 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823318 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638776 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 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 0.821424 Mulliken charges: 1 1 C -0.221155 2 C -0.069759 3 C -0.142610 4 C 0.204533 5 C -0.259802 6 C -0.055097 7 H 0.147580 8 H 0.154485 9 H 0.143318 10 C -0.089083 11 C -0.543498 12 H 0.160585 13 H 0.141270 14 H 0.176682 15 O -0.638776 16 S 1.198154 17 O -0.633166 18 H 0.147763 19 H 0.178576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066669 2 C 0.073559 3 C -0.142610 4 C 0.204533 5 C -0.099217 6 C 0.086173 10 C 0.206261 11 C -0.188240 15 O -0.638776 16 S 1.198154 17 O -0.633166 APT charges: 1 1 C -0.221155 2 C -0.069759 3 C -0.142610 4 C 0.204533 5 C -0.259802 6 C -0.055097 7 H 0.147580 8 H 0.154485 9 H 0.143318 10 C -0.089083 11 C -0.543498 12 H 0.160585 13 H 0.141270 14 H 0.176682 15 O -0.638776 16 S 1.198154 17 O -0.633166 18 H 0.147763 19 H 0.178576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066669 2 C 0.073559 3 C -0.142610 4 C 0.204533 5 C -0.099217 6 C 0.086173 10 C 0.206261 11 C -0.188240 15 O -0.638776 16 S 1.198154 17 O -0.633166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8199 Y= 0.5583 Z= -0.3808 Tot= 2.8997 N-N= 3.373131156379D+02 E-N=-6.031432785906D+02 KE=-3.430462225888D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.281 -14.941 106.594 18.810 -1.835 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000173 0.000000465 0.000000061 2 6 0.000000259 -0.000000070 -0.000002530 3 6 -0.000001276 0.000006079 0.000003981 4 6 0.000016661 -0.000000239 -0.000008749 5 6 -0.000002763 -0.000001354 -0.000002751 6 6 0.000000793 -0.000001165 0.000000271 7 1 0.000001714 -0.000000019 -0.000003040 8 1 0.000000062 -0.000000025 -0.000000203 9 1 0.000000083 0.000000024 -0.000000154 10 6 0.000005103 -0.000002296 -0.000007134 11 6 -0.000003023 0.000003477 0.000007733 12 1 0.000000142 0.000000017 0.000000238 13 1 0.000000143 0.000000331 0.000000216 14 1 0.000007901 0.000008200 -0.000010508 15 8 -0.000009618 -0.000001705 0.000014469 16 16 -0.000015730 -0.000010543 0.000022734 17 8 -0.000006911 -0.000000421 -0.000001363 18 1 0.000000078 -0.000001510 -0.000000982 19 1 0.000006553 0.000000754 -0.000012290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022734 RMS 0.000006322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058573 0.273611 -0.575530 2 6 0 -2.180678 1.199065 -0.125594 3 6 0 -0.934137 0.819581 0.535376 4 6 0 -0.632177 -0.606826 0.667493 5 6 0 -1.614420 -1.555101 0.141342 6 6 0 -2.766245 -1.139394 -0.433701 7 1 0 0.821107 1.595280 1.544326 8 1 0 -3.995454 0.553381 -1.052156 9 1 0 -2.377803 2.266674 -0.230394 10 6 0 -0.020767 1.771959 0.884969 11 6 0 0.573247 -1.047787 1.137847 12 1 0 -1.385293 -2.614276 0.252337 13 1 0 -3.505993 -1.847577 -0.807315 14 1 0 0.834028 -2.098143 1.157056 15 8 0 1.424201 1.184623 -0.548335 16 16 0 1.942707 -0.165567 -0.591665 17 8 0 3.208631 -0.652740 -0.150087 18 1 0 -0.134338 2.813286 0.608275 19 1 0 1.201468 -0.465436 1.803784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352629 0.000000 3 C 2.458745 1.461080 0.000000 4 C 2.864904 2.507605 1.463992 0.000000 5 C 2.437964 2.824416 2.501432 1.463169 0.000000 6 C 1.449881 2.430269 2.851897 2.459778 1.352844 7 H 4.614381 3.457793 2.168079 2.780313 4.221973 8 H 1.087745 2.137484 3.458726 3.951570 3.396977 9 H 2.134213 1.090702 2.182809 3.480002 3.914958 10 C 3.688681 2.452480 1.365094 2.465712 3.763248 11 C 4.227514 3.772098 2.474316 1.367014 2.456884 12 H 3.438768 3.913699 3.474914 2.183895 1.089345 13 H 2.180217 3.391641 3.940939 3.460252 2.136245 14 H 4.876414 4.648142 3.467853 2.147896 2.705821 15 O 4.574488 3.629609 2.620961 2.986003 4.149091 16 S 5.020552 4.368265 3.242987 2.900037 3.888606 17 O 6.349565 5.698633 4.449731 3.927129 4.915384 18 H 4.049999 2.707726 2.149384 3.456662 4.635890 19 H 4.935107 4.234616 2.796594 2.161806 3.446783 6 7 8 9 10 6 C 0.000000 7 H 4.925457 0.000000 8 H 2.181496 5.570147 0.000000 9 H 3.434169 3.719331 2.495488 0.000000 10 C 4.213374 1.083844 4.586450 2.654128 0.000000 11 C 3.691932 2.685603 5.313462 4.643967 2.892709 12 H 2.133766 4.925221 4.306819 5.004176 4.636940 13 H 1.090109 6.008933 2.462542 4.304963 5.302044 14 H 4.051133 3.713693 5.935916 5.593970 3.972706 15 O 4.793123 2.216211 5.479504 3.965747 2.118315 16 S 4.811187 2.986809 5.999225 4.971229 3.128848 17 O 6.001368 3.691192 7.359843 6.303782 4.168875 18 H 4.861721 1.809034 4.772046 2.456682 1.083430 19 H 4.604705 2.111527 6.016842 4.941001 2.709985 11 12 13 14 15 11 C 0.000000 12 H 2.659680 0.000000 13 H 4.589501 2.491598 0.000000 14 H 1.082415 2.451591 4.770464 0.000000 15 O 2.924207 4.792282 5.793800 3.746093 0.000000 16 S 2.375909 4.217120 5.706487 2.832321 1.446976 17 O 2.959744 5.011358 6.851698 3.071897 2.592045 18 H 3.960936 5.581220 5.924154 5.035974 2.533641 19 H 1.085020 3.703490 5.557729 1.794158 2.881800 16 17 18 19 16 S 0.000000 17 O 1.426496 0.000000 18 H 3.824597 4.874822 0.000000 19 H 2.525378 2.807383 3.736796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975625 0.6881297 0.5904754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9598765206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.090166 0.002144 0.034683 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387098430957E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-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 -0.000090442 -0.000129184 -0.000125727 2 6 -0.000124888 0.000081721 0.000057031 3 6 -0.000486565 -0.000065434 0.000214027 4 6 -0.000371367 0.000072094 0.000127666 5 6 0.000052605 -0.000055372 -0.000019028 6 6 -0.000077285 0.000007752 -0.000123774 7 1 -0.000162704 0.000089780 -0.000075340 8 1 0.000001269 -0.000012133 -0.000025112 9 1 -0.000022525 0.000002381 -0.000011953 10 6 -0.000918875 0.000624609 0.001403349 11 6 -0.000573646 -0.000325825 0.001392663 12 1 -0.000000474 -0.000007278 -0.000016321 13 1 0.000001712 -0.000000927 -0.000015438 14 1 -0.000080445 -0.000025345 0.000146367 15 8 0.001253775 0.000164634 -0.001497433 16 16 0.001727660 0.000010966 -0.001548018 17 8 0.000153987 -0.000419831 -0.000116577 18 1 -0.000207410 0.000048645 0.000265691 19 1 -0.000074382 -0.000061253 -0.000032074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727660 RMS 0.000525688 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 = 0.000003322 at pt 18 Maximum DWI gradient std dev = 0.071984469 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.26927 # 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 -3.059190 0.273658 -0.576777 2 6 0 -2.183765 1.199348 -0.125673 3 6 0 -0.936401 0.822187 0.538889 4 6 0 -0.632911 -0.607611 0.670540 5 6 0 -1.615236 -1.555812 0.140256 6 6 0 -2.766075 -1.140503 -0.434785 7 1 0 0.819994 1.598439 1.539681 8 1 0 -3.995570 0.551895 -1.055439 9 1 0 -2.381036 2.266915 -0.231090 10 6 0 -0.036057 1.777128 0.900255 11 6 0 0.563024 -1.050995 1.152604 12 1 0 -1.385246 -2.614948 0.250526 13 1 0 -3.505756 -1.848103 -0.809487 14 1 0 0.825036 -2.100821 1.173418 15 8 0 1.436101 1.183089 -0.560927 16 16 0 1.949518 -0.164014 -0.598236 17 8 0 3.210038 -0.656521 -0.151140 18 1 0 -0.156970 2.820605 0.636012 19 1 0 1.201263 -0.462933 1.803106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351579 0.000000 3 C 2.460046 1.462808 0.000000 4 C 2.866926 2.510817 1.467569 0.000000 5 C 2.438463 2.825747 2.504916 1.464667 0.000000 6 C 1.451183 2.430954 2.854452 2.460916 1.351882 7 H 4.613297 3.457635 2.165427 2.780826 4.223509 8 H 1.087814 2.136890 3.460268 3.953598 3.396779 9 H 2.133650 1.090747 2.183363 3.483069 3.916323 10 C 3.685293 2.449287 1.361293 2.469004 3.765620 11 C 4.226808 3.773974 2.476637 1.363538 2.454487 12 H 3.439559 3.915100 3.478291 2.184450 1.089414 13 H 2.180699 3.391492 3.943368 3.461580 2.135770 14 H 4.877351 4.650982 3.471205 2.146666 2.705436 15 O 4.586388 3.645976 2.639813 3.000655 4.159795 16 S 5.027840 4.377910 3.254870 2.911274 3.897427 17 O 6.352136 5.704210 4.455971 3.930116 4.917002 18 H 4.047305 2.704909 2.147236 3.461268 4.639541 19 H 4.935369 4.235773 2.796316 2.160516 3.448495 6 7 8 9 10 6 C 0.000000 7 H 4.925465 0.000000 8 H 2.181990 5.569520 0.000000 9 H 3.435148 3.718746 2.495509 0.000000 10 C 4.212826 1.083336 4.582978 2.649294 0.000000 11 C 3.689270 2.689863 5.312767 4.646571 2.901871 12 H 2.133149 4.927234 4.306765 5.005610 4.640344 13 H 1.090058 6.009106 2.461788 4.304987 5.301352 14 H 4.050260 3.717351 5.936577 5.597200 3.981782 15 O 4.803465 2.228151 5.490537 3.981709 2.157588 16 S 4.818409 2.992116 6.005467 4.979750 3.155316 17 O 6.002385 3.695407 7.361985 6.309753 4.191087 18 H 4.862552 1.806866 4.768952 2.450491 1.083184 19 H 4.605109 2.112821 6.017327 4.941951 2.713663 11 12 13 14 15 11 C 0.000000 12 H 2.656210 0.000000 13 H 4.586954 2.491634 0.000000 14 H 1.082228 2.449776 4.769857 0.000000 15 O 2.947810 4.800368 5.802746 3.763697 0.000000 16 S 2.403028 4.224704 5.713213 2.855598 1.442108 17 O 2.976919 5.011328 6.852385 3.086858 2.588232 18 H 3.971718 5.585919 5.924582 5.047135 2.579146 19 H 1.084582 3.705631 5.558810 1.794640 2.890188 16 17 18 19 16 S 0.000000 17 O 1.425261 0.000000 18 H 3.855984 4.903749 0.000000 19 H 2.532920 2.809223 3.740123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9831098 0.6852374 0.5889266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5778880229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000378 0.000094 0.000332 Rot= 1.000000 -0.000050 0.000035 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422761926353E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-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 -0.000119146 -0.000101118 -0.000189219 2 6 -0.000332849 0.000067253 0.000063197 3 6 -0.000536067 0.000119762 0.000422463 4 6 -0.000354119 0.000027780 0.000337129 5 6 -0.000020556 -0.000079764 -0.000084786 6 6 -0.000042304 -0.000073628 -0.000187715 7 1 -0.000131446 0.000087880 -0.000063087 8 1 0.000001168 -0.000018586 -0.000039050 9 1 -0.000038741 0.000001818 -0.000009269 10 6 -0.001746155 0.000804583 0.002083659 11 6 -0.001158430 -0.000415182 0.002057334 12 1 0.000000771 -0.000007732 -0.000023046 13 1 0.000004409 -0.000005190 -0.000028166 14 1 -0.000125124 -0.000038133 0.000224477 15 8 0.002049745 -0.000004816 -0.002297618 16 16 0.002642953 0.000333517 -0.002441391 17 8 0.000257721 -0.000717270 -0.000192386 18 1 -0.000285436 0.000047667 0.000369335 19 1 -0.000066395 -0.000028841 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642953 RMS 0.000818889 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 = 0.000002071 at pt 14 Maximum DWI gradient std dev = 0.038911687 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.53852 # 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 -3.059931 0.273514 -0.578120 2 6 0 -2.187007 1.199542 -0.125444 3 6 0 -0.939096 0.824517 0.542516 4 6 0 -0.634098 -0.608128 0.673683 5 6 0 -1.616034 -1.556393 0.139280 6 6 0 -2.765951 -1.141564 -0.436090 7 1 0 0.817727 1.601948 1.536583 8 1 0 -3.995662 0.550352 -1.058996 9 1 0 -2.384563 2.267034 -0.231456 10 6 0 -0.050782 1.781966 0.915274 11 6 0 0.552914 -1.053734 1.167467 12 1 0 -1.385072 -2.615469 0.248654 13 1 0 -3.505261 -1.848759 -0.812147 14 1 0 0.815174 -2.103273 1.191118 15 8 0 1.447780 1.182078 -0.573488 16 16 0 1.956666 -0.162522 -0.605016 17 8 0 3.211600 -0.660715 -0.152204 18 1 0 -0.179987 2.827503 0.664327 19 1 0 1.199885 -0.460656 1.803964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350718 0.000000 3 C 2.461173 1.464273 0.000000 4 C 2.868618 2.513524 1.470613 0.000000 5 C 2.438864 2.826883 2.507903 1.465944 0.000000 6 C 1.452254 2.431554 2.856667 2.461899 1.351089 7 H 4.612259 3.457266 2.163098 2.781516 4.225017 8 H 1.087876 2.136399 3.461590 3.955296 3.396597 9 H 2.133172 1.090782 2.183864 3.485679 3.917484 10 C 3.682476 2.446583 1.358219 2.472079 3.767867 11 C 4.226264 3.775717 2.478808 1.360656 2.452380 12 H 3.440193 3.916294 3.481201 2.184955 1.089472 13 H 2.181085 3.391385 3.945469 3.462720 2.135385 14 H 4.878089 4.653495 3.474205 2.145597 2.704850 15 O 4.598366 3.662339 2.659040 3.015707 4.170638 16 S 5.035583 4.388079 3.267494 2.923302 3.906538 17 O 6.355021 5.710187 4.462828 3.933732 4.918663 18 H 4.044826 2.702245 2.145469 3.465526 4.642893 19 H 4.935520 4.236734 2.796098 2.159347 3.449814 6 7 8 9 10 6 C 0.000000 7 H 4.925550 0.000000 8 H 2.182380 5.568805 0.000000 9 H 3.435968 3.717924 2.495488 0.000000 10 C 4.212524 1.082931 4.580032 2.645149 0.000000 11 C 3.687001 2.694257 5.312229 4.649006 2.910197 12 H 2.132627 4.929269 4.306687 5.006828 4.643506 13 H 1.090010 6.009337 2.461130 4.304988 5.300903 14 H 4.049339 3.721292 5.937077 5.600144 3.990119 15 O 4.813909 2.241798 5.501442 3.997620 2.195898 16 S 4.825989 2.999497 6.012029 4.988843 3.181535 17 O 6.003576 3.701659 7.364345 6.316252 4.212997 18 H 4.863294 1.805062 4.765987 2.444730 1.082966 19 H 4.605359 2.114680 6.017673 4.942822 2.717221 11 12 13 14 15 11 C 0.000000 12 H 2.653116 0.000000 13 H 4.584726 2.491655 0.000000 14 H 1.082068 2.447789 4.769068 0.000000 15 O 2.971627 4.808569 5.811673 3.782532 0.000000 16 S 2.430324 4.232365 5.720047 2.880211 1.438022 17 O 2.994095 5.011102 6.852969 3.102957 2.585426 18 H 3.981746 5.590256 5.924935 5.057708 2.624736 19 H 1.084178 3.707319 5.559610 1.794930 2.900397 16 17 18 19 16 S 0.000000 17 O 1.424112 0.000000 18 H 3.888029 4.933281 0.000000 19 H 2.542595 2.813115 3.743636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9686792 0.6822375 0.5873285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1879240064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000414 0.000092 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470420172405E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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 -0.000153959 -0.000114140 -0.000239126 2 6 -0.000471916 0.000048101 0.000109905 3 6 -0.000627836 0.000192004 0.000556680 4 6 -0.000396350 0.000035080 0.000455944 5 6 -0.000057317 -0.000074917 -0.000107048 6 6 -0.000029803 -0.000112813 -0.000254612 7 1 -0.000128837 0.000088908 -0.000041801 8 1 0.000001344 -0.000022900 -0.000050585 9 1 -0.000051470 0.000000174 -0.000003813 10 6 -0.002115994 0.000857172 0.002420740 11 6 -0.001453890 -0.000390163 0.002440482 12 1 0.000003224 -0.000006143 -0.000027185 13 1 0.000009242 -0.000008950 -0.000040700 14 1 -0.000151867 -0.000034622 0.000272587 15 8 0.002431589 0.000010593 -0.002716458 16 16 0.003256757 0.000466096 -0.002987158 17 8 0.000338571 -0.000965468 -0.000237895 18 1 -0.000329341 0.000044284 0.000427493 19 1 -0.000072146 -0.000012299 0.000022550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256757 RMS 0.000985913 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021780676 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.80781 # 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 -3.060817 0.273166 -0.579580 2 6 0 -2.190499 1.199635 -0.124860 3 6 0 -0.942274 0.826624 0.546325 4 6 0 -0.635719 -0.608361 0.676957 5 6 0 -1.616807 -1.556829 0.138405 6 6 0 -2.765836 -1.142606 -0.437665 7 1 0 0.814337 1.605612 1.535073 8 1 0 -3.995749 0.548709 -1.062873 9 1 0 -2.388526 2.267021 -0.231348 10 6 0 -0.064962 1.786418 0.930002 11 6 0 0.542943 -1.055832 1.182394 12 1 0 -1.384733 -2.615817 0.246754 13 1 0 -3.504434 -1.849586 -0.815389 14 1 0 0.804799 -2.105224 1.209851 15 8 0 1.459257 1.181545 -0.585961 16 16 0 1.964166 -0.161065 -0.611991 17 8 0 3.213281 -0.665447 -0.153316 18 1 0 -0.203016 2.833845 0.692814 19 1 0 1.197442 -0.458273 1.806194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350026 0.000000 3 C 2.462154 1.465501 0.000000 4 C 2.870031 2.515771 1.473167 0.000000 5 C 2.439170 2.827813 2.510426 1.467025 0.000000 6 C 1.453122 2.432068 2.858580 2.462763 1.350447 7 H 4.611289 3.456766 2.161047 2.782211 4.226366 8 H 1.087930 2.136001 3.462725 3.956718 3.396428 9 H 2.132768 1.090810 2.184300 3.487861 3.918431 10 C 3.680207 2.444372 1.355762 2.474826 3.769900 11 C 4.225858 3.777268 2.480745 1.358286 2.450598 12 H 3.440685 3.917274 3.483663 2.185401 1.089520 13 H 2.181393 3.391313 3.947281 3.463706 2.135080 14 H 4.878708 4.655680 3.476818 2.144683 2.704239 15 O 4.610452 3.678813 2.678693 3.031114 4.181575 16 S 5.043815 4.398868 3.280948 2.936131 3.915944 17 O 6.358224 5.716658 4.470393 3.937945 4.920306 18 H 4.042659 2.699874 2.144038 3.469332 4.645879 19 H 4.935555 4.237426 2.795821 2.158283 3.450847 6 7 8 9 10 6 C 0.000000 7 H 4.925651 0.000000 8 H 2.182685 5.568059 0.000000 9 H 3.436639 3.716993 2.495435 0.000000 10 C 4.212412 1.082574 4.577615 2.641716 0.000000 11 C 3.685125 2.698392 5.311826 4.651186 2.917471 12 H 2.132188 4.931139 4.306594 5.007823 4.646321 13 H 1.089964 6.009563 2.460580 4.304975 5.300649 14 H 4.048503 3.725072 5.937499 5.602759 3.997458 15 O 4.824426 2.257108 5.512261 4.013657 2.233218 16 S 4.833915 3.008842 6.018942 4.998641 3.207459 17 O 6.004863 3.709892 7.366925 6.323425 4.234631 18 H 4.863969 1.803597 4.763308 2.439635 1.082784 19 H 4.605518 2.116577 6.017873 4.943478 2.720297 11 12 13 14 15 11 C 0.000000 12 H 2.650455 0.000000 13 H 4.582842 2.491665 0.000000 14 H 1.081917 2.445876 4.768274 0.000000 15 O 2.995425 4.816809 5.820535 3.802119 0.000000 16 S 2.457703 4.240091 5.726959 2.905683 1.434646 17 O 3.011184 5.010562 6.853337 3.119610 2.583633 18 H 3.990706 5.594126 5.925248 5.067289 2.669928 19 H 1.083778 3.708704 5.560225 1.795060 2.912037 16 17 18 19 16 S 0.000000 17 O 1.423050 0.000000 18 H 3.920291 4.963071 0.000000 19 H 2.554176 2.818902 3.746857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543591 0.6791303 0.5856844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7922910322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524011892355E-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=3.54D-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 -0.000182333 -0.000132784 -0.000271574 2 6 -0.000571520 0.000025273 0.000166946 3 6 -0.000703943 0.000221600 0.000642844 4 6 -0.000441558 0.000057889 0.000535140 5 6 -0.000076780 -0.000056981 -0.000108401 6 6 -0.000015814 -0.000135061 -0.000314478 7 1 -0.000127750 0.000085570 -0.000015124 8 1 0.000001288 -0.000025704 -0.000057890 9 1 -0.000061589 -0.000001780 0.000004206 10 6 -0.002242564 0.000824638 0.002522611 11 6 -0.001583741 -0.000299804 0.002593163 12 1 0.000005977 -0.000003567 -0.000028562 13 1 0.000015077 -0.000012184 -0.000051964 14 1 -0.000165493 -0.000025680 0.000297614 15 8 0.002578119 0.000055336 -0.002874095 16 16 0.003610396 0.000539004 -0.003263977 17 8 0.000382961 -0.001150984 -0.000267499 18 1 -0.000341409 0.000033670 0.000445308 19 1 -0.000079325 0.000001550 0.000045733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610396 RMS 0.001062641 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015077269 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.07712 # 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 -3.061845 0.272636 -0.581150 2 6 0 -2.194278 1.199634 -0.123918 3 6 0 -0.945925 0.828555 0.550344 4 6 0 -0.637749 -0.608330 0.680415 5 6 0 -1.617558 -1.557130 0.137635 6 6 0 -2.765688 -1.143648 -0.439533 7 1 0 0.809938 1.609270 1.535067 8 1 0 -3.995859 0.546951 -1.067015 9 1 0 -2.392986 2.266887 -0.230684 10 6 0 -0.078655 1.790469 0.944417 11 6 0 0.533103 -1.057259 1.197302 12 1 0 -1.384230 -2.615997 0.244872 13 1 0 -3.503233 -1.850583 -0.819264 14 1 0 0.794124 -2.106585 1.229286 15 8 0 1.470597 1.181384 -0.598317 16 16 0 1.971995 -0.159608 -0.619124 17 8 0 3.215038 -0.670708 -0.154491 18 1 0 -0.225676 2.839533 0.720985 19 1 0 1.194067 -0.455633 1.809599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349467 0.000000 3 C 2.463015 1.466531 0.000000 4 C 2.871217 2.517631 1.475307 0.000000 5 C 2.439397 2.828562 2.512551 1.467943 0.000000 6 C 1.453831 2.432507 2.860241 2.463528 1.349923 7 H 4.610387 3.456204 2.159224 2.782801 4.227487 8 H 1.087978 2.135678 3.463705 3.957915 3.396271 9 H 2.132425 1.090831 2.184671 3.489675 3.919190 10 C 3.678396 2.442598 1.353783 2.477200 3.771676 11 C 4.225537 3.778596 2.482412 1.356320 2.449103 12 H 3.441061 3.918064 3.485737 2.185785 1.089560 13 H 2.181645 3.391267 3.948852 3.464567 2.134839 14 H 4.879228 4.657552 3.479049 2.143896 2.703667 15 O 4.622677 3.695497 2.698793 3.046860 4.192587 16 S 5.052507 4.410283 3.295205 2.949732 3.925639 17 O 6.361697 5.723619 4.478637 3.942706 4.921897 18 H 4.040839 2.697874 2.142874 3.472637 4.648471 19 H 4.935468 4.237838 2.795429 2.157295 3.451665 6 7 8 9 10 6 C 0.000000 7 H 4.925718 0.000000 8 H 2.182929 5.567319 0.000000 9 H 3.437189 3.716054 2.495362 0.000000 10 C 4.212422 1.082265 4.575662 2.638932 0.000000 11 C 3.683573 2.702055 5.311508 4.653072 2.923654 12 H 2.131818 4.932734 4.306494 5.008622 4.648745 13 H 1.089920 6.009734 2.460128 4.304954 5.300524 14 H 4.047773 3.728449 5.937861 5.605037 4.003738 15 O 4.834986 2.273958 5.523072 4.029980 2.269624 16 S 4.842130 3.019908 6.026202 5.009174 3.233052 17 O 6.006163 3.719867 7.369696 6.331287 4.255984 18 H 4.864586 1.802435 4.761004 2.435330 1.082623 19 H 4.605607 2.118194 6.017924 4.943866 2.722743 11 12 13 14 15 11 C 0.000000 12 H 2.648198 0.000000 13 H 4.581256 2.491669 0.000000 14 H 1.081777 2.444136 4.767533 0.000000 15 O 3.019050 4.825050 5.829290 3.822105 0.000000 16 S 2.485073 4.247891 5.733897 2.931675 1.431814 17 O 3.028125 5.009681 6.853407 3.136464 2.582693 18 H 3.998451 5.597476 5.925532 5.075672 2.714288 19 H 1.083391 3.709873 5.560704 1.795093 2.924783 16 17 18 19 16 S 0.000000 17 O 1.422063 0.000000 18 H 3.952277 4.992671 0.000000 19 H 2.567391 2.826346 3.749515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9402328 0.6759290 0.5840016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3939687230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579561604644E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-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 -0.000203595 -0.000150968 -0.000289285 2 6 -0.000641683 0.000003922 0.000223550 3 6 -0.000762931 0.000226995 0.000694880 4 6 -0.000483043 0.000085320 0.000587810 5 6 -0.000085141 -0.000035427 -0.000097352 6 6 0.000001558 -0.000146921 -0.000365777 7 1 -0.000126761 0.000078861 0.000011212 8 1 0.000000858 -0.000027489 -0.000061523 9 1 -0.000069678 -0.000003603 0.000013366 10 6 -0.002222979 0.000748006 0.002478630 11 6 -0.001605163 -0.000182338 0.002591804 12 1 0.000008523 -0.000000825 -0.000027850 13 1 0.000021267 -0.000014690 -0.000061709 14 1 -0.000168317 -0.000014198 0.000304041 15 8 0.002584908 0.000102898 -0.002863669 16 16 0.003772420 0.000574154 -0.003349834 17 8 0.000396865 -0.001279161 -0.000287064 18 1 -0.000331758 0.000021973 0.000434363 19 1 -0.000085352 0.000013489 0.000064407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772420 RMS 0.001079945 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 = 0.011757044 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34643 # 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 -3.063010 0.271937 -0.582817 2 6 0 -2.198377 1.199548 -0.122616 3 6 0 -0.950045 0.830353 0.554596 4 6 0 -0.640175 -0.608056 0.684104 5 6 0 -1.618291 -1.557311 0.136973 6 6 0 -2.765466 -1.144705 -0.441710 7 1 0 0.804623 1.612808 1.536478 8 1 0 -3.996019 0.545062 -1.071368 9 1 0 -2.398000 2.266643 -0.229395 10 6 0 -0.091915 1.794128 0.958494 11 6 0 0.523398 -1.058004 1.212110 12 1 0 -1.383568 -2.616021 0.243051 13 1 0 -3.501613 -1.851748 -0.823822 14 1 0 0.783355 -2.107293 1.249101 15 8 0 1.481865 1.181519 -0.610529 16 16 0 1.980128 -0.158134 -0.626382 17 8 0 3.216833 -0.676487 -0.155745 18 1 0 -0.247668 2.844541 0.748422 19 1 0 1.189871 -0.452627 1.814003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349014 0.000000 3 C 2.463770 1.467397 0.000000 4 C 2.872213 2.519171 1.477096 0.000000 5 C 2.439562 2.829162 2.514340 1.468724 0.000000 6 C 1.454413 2.432886 2.861685 2.464206 1.349492 7 H 4.609548 3.455631 2.157588 2.783203 4.228331 8 H 1.088019 2.135416 3.464551 3.958921 3.396123 9 H 2.132135 1.090845 2.184982 3.491178 3.919796 10 C 3.676971 2.441211 1.352177 2.479187 3.773178 11 C 4.225261 3.779694 2.483797 1.354675 2.447868 12 H 3.441349 3.918698 3.487478 2.186112 1.089593 13 H 2.181856 3.391242 3.950216 3.465319 2.134648 14 H 4.879671 4.659134 3.480917 2.143216 2.703186 15 O 4.635084 3.712488 2.719378 3.062957 4.203680 16 S 5.061630 4.422328 3.310246 2.964083 3.935610 17 O 6.365401 5.731064 4.487540 3.947978 4.923409 18 H 4.039387 2.696290 2.141928 3.475432 4.650676 19 H 4.935254 4.237971 2.794885 2.156362 3.452322 6 7 8 9 10 6 C 0.000000 7 H 4.925713 0.000000 8 H 2.183127 5.566607 0.000000 9 H 3.437645 3.715186 2.495281 0.000000 10 C 4.212505 1.081999 4.574117 2.636737 0.000000 11 C 3.682291 2.705094 5.311236 4.654651 2.928752 12 H 2.131504 4.933977 4.306396 5.009260 4.650769 13 H 1.089877 6.009811 2.459759 4.304933 5.300482 14 H 4.047166 3.731245 5.938181 5.606986 4.008945 15 O 4.845580 2.292227 5.533956 4.046741 2.305191 16 S 4.850576 3.032492 6.033808 5.020473 3.258301 17 O 6.007404 3.731386 7.372637 6.339857 4.277064 18 H 4.865163 1.801532 4.759137 2.431876 1.082477 19 H 4.605638 2.119306 6.017824 4.943958 2.724478 11 12 13 14 15 11 C 0.000000 12 H 2.646321 0.000000 13 H 4.579930 2.491675 0.000000 14 H 1.081645 2.442642 4.766893 0.000000 15 O 3.042390 4.833283 5.837915 3.842191 0.000000 16 S 2.512345 4.255769 5.740800 2.957858 1.429401 17 O 3.044860 5.008445 6.853107 3.153191 2.582465 18 H 4.004923 5.600305 5.925812 5.082751 2.757476 19 H 1.083025 3.710897 5.561086 1.795074 2.938375 16 17 18 19 16 S 0.000000 17 O 1.421136 0.000000 18 H 3.983619 5.021745 0.000000 19 H 2.581997 2.835241 3.751440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263534 0.6726459 0.5822844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9950271140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634549649516E-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 -0.000217672 -0.000165450 -0.000294924 2 6 -0.000689443 -0.000013958 0.000273650 3 6 -0.000804100 0.000220334 0.000722588 4 6 -0.000516372 0.000110762 0.000622049 5 6 -0.000086938 -0.000015328 -0.000079672 6 6 0.000022148 -0.000152487 -0.000407272 7 1 -0.000124516 0.000070117 0.000034212 8 1 0.000000121 -0.000028542 -0.000062222 9 1 -0.000076011 -0.000005150 0.000022536 10 6 -0.002121917 0.000654379 0.002348061 11 6 -0.001558691 -0.000062164 0.002491146 12 1 0.000010616 0.000001650 -0.000025705 13 1 0.000027361 -0.000016387 -0.000069752 14 1 -0.000162989 -0.000002372 0.000296455 15 8 0.002513922 0.000142028 -0.002749162 16 16 0.003794776 0.000583649 -0.003304730 17 8 0.000387707 -0.001356829 -0.000299734 18 1 -0.000308911 0.000012094 0.000404785 19 1 -0.000089089 0.000023651 0.000077690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794776 RMS 0.001059222 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= -0.0000082190 Current lowest Hessian eigenvalue = 0.0000446633 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009893372 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.61574 # 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 -3.064309 0.271082 -0.584567 2 6 0 -2.202822 1.199386 -0.120955 3 6 0 -0.954631 0.832052 0.559101 4 6 0 -0.642985 -0.607560 0.688059 5 6 0 -1.619008 -1.557389 0.136428 6 6 0 -2.765139 -1.145789 -0.444210 7 1 0 0.798479 1.616157 1.539197 8 1 0 -3.996254 0.543026 -1.075880 9 1 0 -2.403616 2.266301 -0.227434 10 6 0 -0.104791 1.797429 0.972208 11 6 0 0.513840 -1.058080 1.226743 12 1 0 -1.382756 -2.615905 0.241329 13 1 0 -3.499537 -1.853077 -0.829103 14 1 0 0.772679 -2.107320 1.268987 15 8 0 1.493131 1.181897 -0.622569 16 16 0 1.988534 -0.156638 -0.633733 17 8 0 3.218632 -0.682762 -0.157088 18 1 0 -0.268793 2.848900 0.774790 19 1 0 1.184959 -0.449194 1.819249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348646 0.000000 3 C 2.464428 1.468125 0.000000 4 C 2.873046 2.520446 1.478592 0.000000 5 C 2.439679 2.829646 2.515845 1.469385 0.000000 6 C 1.454897 2.433216 2.862940 2.464804 1.349137 7 H 4.608767 3.455085 2.156109 2.783374 4.228877 8 H 1.088055 2.135203 3.465281 3.959765 3.395987 9 H 2.131891 1.090854 2.185238 3.492424 3.920282 10 C 3.675872 2.440163 1.350866 2.480799 3.774412 11 C 4.225005 3.780568 2.484905 1.353290 2.446863 12 H 3.441571 3.919209 3.488936 2.186385 1.089621 13 H 2.182034 3.391235 3.951402 3.465975 2.134495 14 H 4.880055 4.660456 3.482448 2.142630 2.702829 15 O 4.647719 3.729878 2.740488 3.079431 4.214876 16 S 5.071151 4.434997 3.326045 2.979153 3.945835 17 O 6.369293 5.738985 4.497078 3.953735 4.924824 18 H 4.038305 2.695129 2.141161 3.477737 4.652523 19 H 4.934917 4.237837 2.794174 2.155470 3.452856 6 7 8 9 10 6 C 0.000000 7 H 4.925609 0.000000 8 H 2.183288 5.565942 0.000000 9 H 3.438029 3.714443 2.495202 0.000000 10 C 4.212626 1.081773 4.572929 2.635067 0.000000 11 C 3.681233 2.707433 5.310985 4.655931 2.932818 12 H 2.131240 4.934835 4.306304 5.009773 4.652407 13 H 1.089835 6.009773 2.459458 4.304918 5.300492 14 H 4.046695 3.733358 5.938473 5.608626 4.013116 15 O 4.856212 2.311786 5.544998 4.064075 2.339989 16 S 4.859191 3.046417 6.041747 5.032563 3.283204 17 O 6.008523 3.744269 7.375725 6.349141 4.297883 18 H 4.865721 1.800845 4.757731 2.429269 1.082341 19 H 4.605623 2.119781 6.017578 4.943753 2.725481 11 12 13 14 15 11 C 0.000000 12 H 2.644794 0.000000 13 H 4.578834 2.491684 0.000000 14 H 1.081521 2.441442 4.766388 0.000000 15 O 3.065365 4.841523 5.846406 3.862122 0.000000 16 S 2.539427 4.263722 5.747608 2.983925 1.427313 17 O 3.061332 5.006851 6.852374 3.169502 2.582823 18 H 4.010146 5.602641 5.926109 5.088518 2.799265 19 H 1.082685 3.711823 5.561399 1.795034 2.952609 16 17 18 19 16 S 0.000000 17 O 1.420260 0.000000 18 H 4.014064 5.050066 0.000000 19 H 2.597776 2.845398 3.752561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9127528 0.6692930 0.5805349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5969122172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687448523337E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-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 -0.000225210 -0.000175327 -0.000291168 2 6 -0.000719377 -0.000028036 0.000314605 3 6 -0.000828404 0.000208151 0.000732442 4 6 -0.000539869 0.000131339 0.000641824 5 6 -0.000084989 0.000001271 -0.000059125 6 6 0.000044348 -0.000154014 -0.000438249 7 1 -0.000120803 0.000060805 0.000052448 8 1 -0.000000771 -0.000029041 -0.000060770 9 1 -0.000080730 -0.000006433 0.000030917 10 6 -0.001980098 0.000560944 0.002170570 11 6 -0.001471660 0.000046122 0.002330872 12 1 0.000012179 0.000003689 -0.000022699 13 1 0.000033012 -0.000017278 -0.000075931 14 1 -0.000152163 0.000008272 0.000279226 15 8 0.002403636 0.000170951 -0.002574491 16 16 0.003717957 0.000573257 -0.003174363 17 8 0.000362955 -0.001391855 -0.000307083 18 1 -0.000279640 0.000005311 0.000365017 19 1 -0.000090371 0.000031875 0.000085960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717957 RMS 0.001015174 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 = 0.008549874 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.88506 # 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 -3.065734 0.270080 -0.586385 2 6 0 -2.207628 1.199159 -0.118938 3 6 0 -0.959675 0.833678 0.563870 4 6 0 -0.646167 -0.606861 0.692302 5 6 0 -1.619711 -1.557379 0.136006 6 6 0 -2.764678 -1.146906 -0.447036 7 1 0 0.791591 1.619302 1.543092 8 1 0 -3.996579 0.540833 -1.080504 9 1 0 -2.409868 2.265868 -0.224775 10 6 0 -0.117335 1.800419 0.985533 11 6 0 0.504447 -1.057522 1.241129 12 1 0 -1.381804 -2.615663 0.239738 13 1 0 -3.496979 -1.854559 -0.835127 14 1 0 0.762251 -2.106670 1.288666 15 8 0 1.504466 1.182480 -0.634408 16 16 0 1.997177 -0.155124 -0.641147 17 8 0 3.220409 -0.689504 -0.158530 18 1 0 -0.288950 2.852680 0.799848 19 1 0 1.179430 -0.445316 1.825198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.464998 1.468737 0.000000 4 C 2.873739 2.521503 1.479843 0.000000 5 C 2.439762 2.830043 2.517115 1.469945 0.000000 6 C 1.455301 2.433510 2.864032 2.465325 1.348842 7 H 4.608040 3.454588 2.154765 2.783306 4.229133 8 H 1.088087 2.135029 3.465907 3.960468 3.395864 9 H 2.131688 1.090858 2.185449 3.493457 3.920679 10 C 3.675041 2.439405 1.349787 2.482065 3.775399 11 C 4.224752 3.781236 2.485754 1.352117 2.446059 12 H 3.441746 3.919630 3.490159 2.186610 1.089644 13 H 2.182186 3.391246 3.952433 3.466543 2.134374 14 H 4.880392 4.661549 3.483677 2.142130 2.702608 15 O 4.660634 3.747750 2.762160 3.096308 4.226210 16 S 5.081030 4.448277 3.342569 2.994899 3.956282 17 O 6.373340 5.747365 4.507222 3.959944 4.926126 18 H 4.037573 2.694370 2.140543 3.479597 4.654055 19 H 4.934464 4.237466 2.793303 2.154612 3.453294 6 7 8 9 10 6 C 0.000000 7 H 4.925400 0.000000 8 H 2.183420 5.565333 0.000000 9 H 3.438359 3.713858 2.495129 0.000000 10 C 4.212767 1.081583 4.572046 2.633856 0.000000 11 C 3.680363 2.709062 5.310740 4.656933 2.935945 12 H 2.131020 4.935312 4.306223 5.010193 4.653695 13 H 1.089795 6.009615 2.459210 4.304911 5.300535 14 H 4.046361 3.734764 5.938746 5.609985 4.016331 15 O 4.866902 2.332490 5.556277 4.082100 2.374089 16 S 4.867912 3.061522 6.050000 5.045454 3.307778 17 O 6.009469 3.758358 7.378935 6.359137 4.318464 18 H 4.866275 1.800334 4.756772 2.427446 1.082212 19 H 4.605568 2.119586 6.017197 4.943274 2.725795 11 12 13 14 15 11 C 0.000000 12 H 2.643583 0.000000 13 H 4.577938 2.491702 0.000000 14 H 1.081404 2.440552 4.766036 0.000000 15 O 3.087927 4.849802 5.854771 3.881702 0.000000 16 S 2.566228 4.271735 5.754255 3.009610 1.425480 17 O 3.077488 5.004904 6.851163 3.185165 2.583650 18 H 4.014211 5.604536 5.926441 5.093046 2.839542 19 H 1.082374 3.712682 5.561663 1.794994 2.967328 16 17 18 19 16 S 0.000000 17 O 1.419429 0.000000 18 H 4.043479 5.077514 0.000000 19 H 2.614532 2.856642 3.752899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994475 0.6658825 0.5787542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2005863612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737403212628E-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 -0.000227220 -0.000180794 -0.000280478 2 6 -0.000734803 -0.000038835 0.000345650 3 6 -0.000837444 0.000193947 0.000728756 4 6 -0.000552969 0.000146321 0.000649022 5 6 -0.000080974 0.000014051 -0.000038409 6 6 0.000066187 -0.000152736 -0.000458280 7 1 -0.000115876 0.000052129 0.000065505 8 1 -0.000001677 -0.000029098 -0.000057884 9 1 -0.000083936 -0.000007536 0.000038020 10 6 -0.001823047 0.000477502 0.001972718 11 6 -0.001362717 0.000135105 0.002139338 12 1 0.000013236 0.000005273 -0.000019306 13 1 0.000037962 -0.000017437 -0.000080119 14 1 -0.000138178 0.000016887 0.000256167 15 8 0.002277436 0.000190975 -0.002369523 16 16 0.003573427 0.000546943 -0.002992722 17 8 0.000328860 -0.001392305 -0.000309958 18 1 -0.000248770 0.000001618 0.000321456 19 1 -0.000089497 0.000037990 0.000090045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573427 RMS 0.000957872 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 = 0.007522160 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.15438 # 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 -3.067281 0.268940 -0.588254 2 6 0 -2.212805 1.198870 -0.116570 3 6 0 -0.965161 0.835255 0.568904 4 6 0 -0.649698 -0.605978 0.696838 5 6 0 -1.620398 -1.557294 0.135710 6 6 0 -2.764066 -1.148060 -0.450178 7 1 0 0.784042 1.622269 1.548010 8 1 0 -3.997007 0.538476 -1.085199 9 1 0 -2.416773 2.265348 -0.221412 10 6 0 -0.129600 1.803162 0.998448 11 6 0 0.495238 -1.056381 1.255206 12 1 0 -1.380719 -2.615310 0.238301 13 1 0 -3.493927 -1.856185 -0.841884 14 1 0 0.752194 -2.105378 1.307898 15 8 0 1.515938 1.183246 -0.646020 16 16 0 2.006018 -0.153606 -0.648596 17 8 0 3.222141 -0.696675 -0.160073 18 1 0 -0.308132 2.855979 0.823455 19 1 0 1.173375 -0.441010 1.831728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465489 1.469254 0.000000 4 C 2.874309 2.522383 1.480891 0.000000 5 C 2.439821 2.830377 2.518191 1.470417 0.000000 6 C 1.455642 2.433776 2.864984 2.465776 1.348597 7 H 4.607365 3.454155 2.153543 2.783018 4.229131 8 H 1.088115 2.134886 3.466443 3.961049 3.395753 9 H 2.131520 1.090857 2.185622 3.494317 3.921013 10 C 3.674429 2.438888 1.348893 2.483028 3.776171 11 C 4.224495 3.781723 2.486376 1.351117 2.445425 12 H 3.441886 3.919983 3.491187 2.186793 1.089664 13 H 2.182318 3.391271 3.953332 3.467034 2.134276 14 H 4.880693 4.662444 3.484644 2.141704 2.702520 15 O 4.673884 3.766177 2.784419 3.113611 4.237720 16 S 5.091222 4.462142 3.359770 3.011255 3.966910 17 O 6.377505 5.756181 4.517932 3.966567 4.927306 18 H 4.037151 2.693963 2.140048 3.481070 4.655321 19 H 4.933913 4.236896 2.792295 2.153783 3.453655 6 7 8 9 10 6 C 0.000000 7 H 4.925094 0.000000 8 H 2.183529 5.564784 0.000000 9 H 3.438648 3.713438 2.495066 0.000000 10 C 4.212914 1.081426 4.571417 2.633028 0.000000 11 C 3.679647 2.710038 5.310493 4.657692 2.938254 12 H 2.130838 4.935444 4.306156 5.010545 4.654677 13 H 1.089757 6.009347 2.459003 4.304913 5.300598 14 H 4.046155 3.735508 5.939006 5.611095 4.018707 15 O 4.877682 2.354184 5.567870 4.100909 2.407565 16 S 4.876680 3.077666 6.058540 5.059141 3.332050 17 O 6.010207 3.773509 7.382246 6.369827 4.338839 18 H 4.866835 1.799962 4.756215 2.426306 1.082090 19 H 4.605481 2.118772 6.016702 4.942562 2.725511 11 12 13 14 15 11 C 0.000000 12 H 2.642645 0.000000 13 H 4.577217 2.491729 0.000000 14 H 1.081294 2.439956 4.765837 0.000000 15 O 3.110051 4.858155 5.863041 3.900788 0.000000 16 S 2.592666 4.279785 5.760688 3.034692 1.423852 17 O 3.093283 5.002618 6.849445 3.200003 2.584835 18 H 4.017259 5.606054 5.926815 5.096473 2.878302 19 H 1.082095 3.713487 5.561891 1.794969 2.982414 16 17 18 19 16 S 0.000000 17 O 1.418638 0.000000 18 H 4.071832 5.104067 0.000000 19 H 2.632090 2.868811 3.752547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864436 0.6624266 0.5769423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8066566727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784006964693E-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=1.29D-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 -0.000224930 -0.000182466 -0.000264889 2 6 -0.000738343 -0.000047124 0.000366965 3 6 -0.000833171 0.000179587 0.000714500 4 6 -0.000555796 0.000156086 0.000644710 5 6 -0.000075735 0.000023520 -0.000019486 6 6 0.000085871 -0.000149432 -0.000467418 7 1 -0.000110171 0.000044819 0.000073693 8 1 -0.000002499 -0.000028803 -0.000054127 9 1 -0.000085742 -0.000008546 0.000043595 10 6 -0.001666322 0.000408433 0.001772100 11 6 -0.001244631 0.000202444 0.001936384 12 1 0.000013871 0.000006456 -0.000015895 13 1 0.000042012 -0.000016984 -0.000082236 14 1 -0.000122893 0.000023190 0.000230355 15 8 0.002148874 0.000204070 -0.002154284 16 16 0.003385655 0.000508370 -0.002784457 17 8 0.000290177 -0.001365994 -0.000308931 18 1 -0.000219358 0.000000360 0.000278504 19 1 -0.000086871 0.000042013 0.000090917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385655 RMS 0.000894175 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 = 0.006717864 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.42370 # 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 -3.068942 0.267671 -0.590155 2 6 0 -2.218349 1.198525 -0.113865 3 6 0 -0.971063 0.836802 0.574193 4 6 0 -0.653547 -0.604928 0.701652 5 6 0 -1.621067 -1.557145 0.135538 6 6 0 -2.763295 -1.149254 -0.453614 7 1 0 0.775910 1.625121 1.553789 8 1 0 -3.997544 0.535953 -1.089929 9 1 0 -2.424334 2.264742 -0.217359 10 6 0 -0.141642 1.805727 1.010941 11 6 0 0.486232 -1.054721 1.268919 12 1 0 -1.379510 -2.614856 0.237028 13 1 0 -3.490389 -1.857941 -0.849327 14 1 0 0.742591 -2.103501 1.326496 15 8 0 1.527614 1.184177 -0.657379 16 16 0 2.015015 -0.152102 -0.656055 17 8 0 3.223809 -0.704232 -0.161717 18 1 0 -0.326407 2.858904 0.845558 19 1 0 1.166884 -0.436323 1.838731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469691 0.000000 4 C 2.874774 2.523116 1.481771 0.000000 5 C 2.439862 2.830665 2.519108 1.470815 0.000000 6 C 1.455933 2.434022 2.865816 2.466164 1.348391 7 H 4.606740 3.453787 2.152433 2.782554 4.228919 8 H 1.088141 2.134769 3.466901 3.961526 3.395655 9 H 2.131382 1.090853 2.185765 3.495036 3.921300 10 C 3.673991 2.438564 1.348148 2.483740 3.776763 11 C 4.224232 3.782058 2.486807 1.350260 2.444932 12 H 3.442002 3.920287 3.492056 2.186940 1.089680 13 H 2.182433 3.391309 3.954119 3.467456 2.134198 14 H 4.880962 4.663172 3.485391 2.141344 2.702548 15 O 4.687518 3.785215 2.807281 3.131345 4.249442 16 S 5.101683 4.476553 3.377588 3.028142 3.977670 17 O 6.381761 5.765402 4.529161 3.973557 4.928351 18 H 4.036986 2.693843 2.139653 3.482220 4.656368 19 H 4.933287 4.236173 2.791186 2.152986 3.453952 6 7 8 9 10 6 C 0.000000 7 H 4.924713 0.000000 8 H 2.183619 5.564297 0.000000 9 H 3.438907 3.713172 2.495011 0.000000 10 C 4.213063 1.081298 4.570991 2.632508 0.000000 11 C 3.679059 2.710464 5.310240 4.658245 2.939888 12 H 2.130689 4.935291 4.306102 5.010849 4.655407 13 H 1.089721 6.008993 2.458826 4.304924 5.300676 14 H 4.046061 3.735691 5.939252 5.611991 4.020387 15 O 4.888590 2.376711 5.579844 4.120574 2.440499 16 S 4.885441 3.094724 6.067333 5.073599 3.356060 17 O 6.010712 3.789598 7.385633 6.381177 4.359046 18 H 4.867401 1.799699 4.755991 2.425720 1.081975 19 H 4.605369 2.117452 6.016119 4.941670 2.724751 11 12 13 14 15 11 C 0.000000 12 H 2.641934 0.000000 13 H 4.576641 2.491766 0.000000 14 H 1.081191 2.439619 4.765777 0.000000 15 O 3.131735 4.866619 5.871259 3.919291 0.000000 16 S 2.618668 4.287838 5.766863 3.059007 1.422393 17 O 3.108680 5.000003 6.847212 3.213903 2.586280 18 H 4.019462 5.607261 5.927229 5.098972 2.915634 19 H 1.081845 3.714241 5.562090 1.794962 2.997784 16 17 18 19 16 S 0.000000 17 O 1.417886 0.000000 18 H 4.099177 5.129773 0.000000 19 H 2.650295 2.881754 3.751644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737403 0.6589375 0.5750990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4154742346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827143911221E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=6.41D-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 -0.000219631 -0.000181114 -0.000245961 2 6 -0.000732211 -0.000053589 0.000379132 3 6 -0.000817768 0.000166033 0.000691874 4 6 -0.000549049 0.000161494 0.000629951 5 6 -0.000069601 0.000030437 -0.000003724 6 6 0.000102090 -0.000144646 -0.000466162 7 1 -0.000104123 0.000039148 0.000077773 8 1 -0.000003203 -0.000028232 -0.000049900 9 1 -0.000086276 -0.000009523 0.000047563 10 6 -0.001518769 0.000354329 0.001579994 11 6 -0.001125924 0.000249188 0.001735378 12 1 0.000014208 0.000007318 -0.000012758 13 1 0.000045040 -0.000016062 -0.000082323 14 1 -0.000107664 0.000027301 0.000204077 15 8 0.002025126 0.000211992 -0.001941841 16 16 0.003173528 0.000461305 -0.002566896 17 8 0.000250274 -0.001320198 -0.000304499 18 1 -0.000193027 0.000000681 0.000238850 19 1 -0.000083019 0.000044138 0.000089472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173528 RMS 0.000828678 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 = 0.006101781 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.69303 # 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 -3.070715 0.266280 -0.592069 2 6 0 -2.224251 1.198122 -0.110842 3 6 0 -0.977349 0.838332 0.579717 4 6 0 -0.657676 -0.603725 0.706710 5 6 0 -1.621711 -1.556938 0.135479 6 6 0 -2.762365 -1.150487 -0.457307 7 1 0 0.767261 1.627937 1.560276 8 1 0 -3.998198 0.533264 -1.094659 9 1 0 -2.432536 2.264047 -0.212657 10 6 0 -0.153521 1.808184 1.023013 11 6 0 0.477442 -1.052609 1.282229 12 1 0 -1.378178 -2.614311 0.235916 13 1 0 -3.486392 -1.859816 -0.857377 14 1 0 0.733491 -2.101108 1.344327 15 8 0 1.539551 1.185263 -0.668465 16 16 0 2.024125 -0.150634 -0.663504 17 8 0 3.225397 -0.712131 -0.163459 18 1 0 -0.343899 2.861559 0.866185 19 1 0 1.160037 -0.431315 1.846117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466274 1.470063 0.000000 4 C 2.875151 2.523728 1.482514 0.000000 5 C 2.439889 2.830916 2.519895 1.471151 0.000000 6 C 1.456183 2.434250 2.866549 2.466496 1.348217 7 H 4.606165 3.453480 2.151427 2.781966 4.228554 8 H 1.088165 2.134671 3.467294 3.961914 3.395567 9 H 2.131268 1.090846 2.185884 3.495638 3.921552 10 C 3.673687 2.438386 1.347522 2.484255 3.777214 11 C 4.223964 3.782272 2.487086 1.349522 2.444551 12 H 3.442098 3.920552 3.492794 2.187059 1.089694 13 H 2.182535 3.391357 3.954812 3.467819 2.134135 14 H 4.881202 4.663762 3.485959 2.141041 2.702668 15 O 4.701587 3.804907 2.830744 3.149507 4.261406 16 S 5.112369 4.491467 3.395954 3.045461 3.988507 17 O 6.386080 5.774990 4.540851 3.980855 4.929252 18 H 4.037017 2.693943 2.139338 3.483113 4.657237 19 H 4.932610 4.235346 2.790016 2.152220 3.454191 6 7 8 9 10 6 C 0.000000 7 H 4.924281 0.000000 8 H 2.183694 5.563865 0.000000 9 H 3.439140 3.713035 2.494962 0.000000 10 C 4.213211 1.081194 4.570721 2.632223 0.000000 11 C 3.678575 2.710466 5.309985 4.658633 2.940993 12 H 2.130566 4.934927 4.306061 5.011114 4.655939 13 H 1.089687 6.008580 2.458674 4.304942 5.300766 14 H 4.046057 3.735445 5.939482 5.612709 4.021517 15 O 4.899674 2.399933 5.592263 4.141137 2.472979 16 S 4.894151 3.112590 6.076346 5.088789 3.379860 17 O 6.010973 3.806522 7.389078 6.393142 4.379132 18 H 4.867969 1.799517 4.756024 2.425557 1.081867 19 H 4.605237 2.115772 6.015477 4.940658 2.723654 11 12 13 14 15 11 C 0.000000 12 H 2.641403 0.000000 13 H 4.576186 2.491811 0.000000 14 H 1.081096 2.439487 4.765830 0.000000 15 O 3.152991 4.875224 5.879481 3.937169 0.000000 16 S 2.644176 4.295850 5.772754 3.082446 1.421076 17 O 3.123651 4.997068 6.844474 3.226805 2.587898 18 H 4.020995 5.608219 5.927673 5.100730 2.951694 19 H 1.081625 3.714936 5.562265 1.794977 3.013384 16 17 18 19 16 S 0.000000 17 O 1.417173 0.000000 18 H 4.125626 5.154736 0.000000 19 H 2.669013 2.895336 3.750347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613333 0.6554261 0.5732241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0272192285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866879150840E-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=9.79D-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 -0.000212563 -0.000177523 -0.000224824 2 6 -0.000718305 -0.000058690 0.000382924 3 6 -0.000793549 0.000153715 0.000662706 4 6 -0.000533981 0.000163506 0.000606147 5 6 -0.000062629 0.000035498 0.000008068 6 6 0.000114088 -0.000138800 -0.000455533 7 1 -0.000098084 0.000035029 0.000078723 8 1 -0.000003808 -0.000027462 -0.000045455 9 1 -0.000085683 -0.000010485 0.000049954 10 6 -0.001384700 0.000313462 0.001403101 11 6 -0.001012050 0.000278356 0.001544783 12 1 0.000014373 0.000007940 -0.000010099 13 1 0.000046996 -0.000014830 -0.000080554 14 1 -0.000093358 0.000029586 0.000178887 15 8 0.001909375 0.000216052 -0.001740309 16 16 0.002951330 0.000409506 -0.002351667 17 8 0.000211340 -0.001261374 -0.000297174 18 1 -0.000170373 0.000001813 0.000203844 19 1 -0.000078418 0.000044702 0.000086479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951330 RMS 0.000764371 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 = 0.005660041 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.96236 # 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 -3.072597 0.264773 -0.593971 2 6 0 -2.230492 1.197663 -0.107530 3 6 0 -0.983983 0.839858 0.585444 4 6 0 -0.662037 -0.602380 0.711967 5 6 0 -1.622320 -1.556678 0.135515 6 6 0 -2.761288 -1.151757 -0.461207 7 1 0 0.758151 1.630797 1.567335 8 1 0 -3.998977 0.530411 -1.099350 9 1 0 -2.441348 2.263261 -0.207366 10 6 0 -0.165295 1.810595 1.034680 11 6 0 0.468879 -1.050112 1.295109 12 1 0 -1.376716 -2.613679 0.234944 13 1 0 -3.481978 -1.861796 -0.865926 14 1 0 0.724914 -2.098272 1.361309 15 8 0 1.551802 1.186498 -0.679263 16 16 0 2.033312 -0.149220 -0.670926 17 8 0 3.226894 -0.720328 -0.165290 18 1 0 -0.360755 2.864036 0.885424 19 1 0 1.152902 -0.426048 1.853813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466588 1.470382 0.000000 4 C 2.875454 2.524239 1.483142 0.000000 5 C 2.439905 2.831137 2.520574 1.471436 0.000000 6 C 1.456398 2.434462 2.867198 2.466781 1.348068 7 H 4.605638 3.453226 2.150518 2.781307 4.228090 8 H 1.088187 2.134588 3.467633 3.962229 3.395487 9 H 2.131172 1.090838 2.185986 3.496144 3.921773 10 C 3.673483 2.438313 1.346994 2.484622 3.777558 11 C 4.223695 3.782393 2.487252 1.348884 2.444254 12 H 3.442180 3.920784 3.493424 2.187154 1.089706 13 H 2.182624 3.391411 3.955426 3.468133 2.134084 14 H 4.881413 4.664237 3.486389 2.140787 2.702851 15 O 4.716134 3.825278 2.854794 3.168073 4.273631 16 S 5.123243 4.506832 3.414793 3.063111 3.999365 17 O 6.390445 5.784902 4.552941 3.988392 4.929993 18 H 4.037186 2.694194 2.139088 3.483806 4.657963 19 H 4.931909 4.234462 2.788827 2.151490 3.454378 6 7 8 9 10 6 C 0.000000 7 H 4.923824 0.000000 8 H 2.183756 5.563481 0.000000 9 H 3.439352 3.713000 2.494917 0.000000 10 C 4.213358 1.081112 4.570565 2.632109 0.000000 11 C 3.678173 2.710177 5.309729 4.658894 2.941708 12 H 2.130465 4.934420 4.306030 5.011349 4.656321 13 H 1.089655 6.008134 2.458542 4.304963 5.300863 14 H 4.046117 3.734905 5.939694 5.613281 4.022239 15 O 4.910980 2.423734 5.605182 4.162613 2.505099 16 S 4.902779 3.131183 6.085552 5.104657 3.403504 17 O 6.010991 3.824196 7.392565 6.405664 4.399142 18 H 4.868529 1.799398 4.756238 2.425693 1.081767 19 H 4.605090 2.113885 6.014802 4.939582 2.722351 11 12 13 14 15 11 C 0.000000 12 H 2.641006 0.000000 13 H 4.575825 2.491861 0.000000 14 H 1.081007 2.439506 4.765967 0.000000 15 O 3.173845 4.883988 5.887774 3.954415 0.000000 16 S 2.669148 4.303771 5.778353 3.104946 1.419882 17 O 3.138179 4.993815 6.841258 3.238694 2.589612 18 H 4.022026 5.608981 5.928133 5.101926 2.986679 19 H 1.081431 3.715567 5.562416 1.795012 3.029175 16 17 18 19 16 S 0.000000 17 O 1.416499 0.000000 18 H 4.151324 5.179082 0.000000 19 H 2.688134 2.909437 3.748812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492171 0.6519025 0.5713177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6419724381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903383360998E-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=9.91D-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 -0.000204790 -0.000172400 -0.000202300 2 6 -0.000698262 -0.000062683 0.000379243 3 6 -0.000762788 0.000142757 0.000628646 4 6 -0.000512236 0.000163002 0.000575104 5 6 -0.000054817 0.000039210 0.000015631 6 6 0.000121630 -0.000132254 -0.000436998 7 1 -0.000092301 0.000032156 0.000077535 8 1 -0.000004360 -0.000026563 -0.000040948 9 1 -0.000084113 -0.000011416 0.000050876 10 6 -0.001265471 0.000283016 0.001244787 11 6 -0.000906208 0.000293776 0.001369392 12 1 0.000014479 0.000008392 -0.000008040 13 1 0.000047899 -0.000013435 -0.000077221 14 1 -0.000080438 0.000030501 0.000155720 15 8 0.001802465 0.000217139 -0.001554291 16 16 0.002729518 0.000356433 -0.002146070 17 8 0.000174600 -0.001194925 -0.000287520 18 1 -0.000151340 0.000003188 0.000173905 19 1 -0.000073469 0.000044105 0.000082548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729518 RMS 0.000703102 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 = 0.005381290 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.23169 # 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 -3.074592 0.263157 -0.595836 2 6 0 -2.237049 1.197145 -0.103969 3 6 0 -0.990924 0.841390 0.591336 4 6 0 -0.666581 -0.600905 0.717367 5 6 0 -1.622878 -1.556365 0.135622 6 6 0 -2.760081 -1.153061 -0.465259 7 1 0 0.748618 1.633773 1.574863 8 1 0 -3.999893 0.527397 -1.103960 9 1 0 -2.450722 2.262379 -0.201570 10 6 0 -0.177020 1.813012 1.045970 11 6 0 0.460548 -1.047290 1.307548 12 1 0 -1.375112 -2.612965 0.234076 13 1 0 -3.477205 -1.863873 -0.874845 14 1 0 0.716858 -2.095062 1.377407 15 8 0 1.564405 1.187876 -0.689767 16 16 0 2.042540 -0.147877 -0.678307 17 8 0 3.228287 -0.728783 -0.167202 18 1 0 -0.377131 2.866411 0.903406 19 1 0 1.145538 -0.420580 1.861761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470659 0.000000 4 C 2.875696 2.524667 1.483677 0.000000 5 C 2.439911 2.831330 2.521164 1.471678 0.000000 6 C 1.456586 2.434659 2.867776 2.467027 1.347940 7 H 4.605156 3.453017 2.149699 2.780625 4.227575 8 H 1.088207 2.134518 3.467927 3.962483 3.395413 9 H 2.131091 1.090828 2.186074 3.496570 3.921968 10 C 3.673351 2.438313 1.346544 2.484883 3.777822 11 C 4.223430 3.782445 2.487336 1.348330 2.444020 12 H 3.442247 3.920988 3.493966 2.187229 1.089717 13 H 2.182704 3.391470 3.955973 3.468405 2.134042 14 H 4.881596 4.664618 3.486714 2.140575 2.703070 15 O 4.731197 3.846335 2.879407 3.187014 4.286129 16 S 5.134277 4.522591 3.434028 3.080986 4.010189 17 O 6.394838 5.795092 4.565365 3.996099 4.930557 18 H 4.037444 2.694540 2.138888 3.484347 4.658576 19 H 4.931205 4.233559 2.787654 2.150798 3.454518 6 7 8 9 10 6 C 0.000000 7 H 4.923364 0.000000 8 H 2.183807 5.563140 0.000000 9 H 3.439544 3.713036 2.494875 0.000000 10 C 4.213503 1.081046 4.570489 2.632111 0.000000 11 C 3.677836 2.709712 5.309477 4.659060 2.942149 12 H 2.130382 4.933834 4.306006 5.011557 4.656594 13 H 1.089624 6.007677 2.458428 4.304987 5.300965 14 H 4.046219 3.734194 5.939884 5.613735 4.022674 15 O 4.922557 2.448036 5.618648 4.184990 2.536954 16 S 4.911309 3.150442 6.094931 5.121134 3.427049 17 O 6.010773 3.842553 7.396086 6.418674 4.419120 18 H 4.869071 1.799323 4.756565 2.426027 1.081675 19 H 4.604933 2.111924 6.014119 4.938490 2.720956 11 12 13 14 15 11 C 0.000000 12 H 2.640706 0.000000 13 H 4.575538 2.491915 0.000000 14 H 1.080926 2.439624 4.766157 0.000000 15 O 3.194328 4.892917 5.896207 3.971048 0.000000 16 S 2.693560 4.311548 5.783672 3.126488 1.418795 17 O 3.152255 4.990235 6.837602 3.249586 2.591362 18 H 4.022697 5.609593 5.928593 5.102715 3.020802 19 H 1.081263 3.716125 5.562541 1.795064 3.045139 16 17 18 19 16 S 0.000000 17 O 1.415866 0.000000 18 H 4.176429 5.202948 0.000000 19 H 2.707568 2.923956 3.747169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373864 0.6483753 0.5693801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2597736446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000068 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936882406307E-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=1.00D-05 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=2.24D-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 -0.000197093 -0.000166357 -0.000179068 2 6 -0.000673475 -0.000065679 0.000369151 3 6 -0.000727572 0.000133128 0.000591293 4 6 -0.000485636 0.000160678 0.000538858 5 6 -0.000046216 0.000041915 0.000019208 6 6 0.000124910 -0.000125313 -0.000412335 7 1 -0.000086912 0.000030159 0.000075062 8 1 -0.000004911 -0.000025594 -0.000036477 9 1 -0.000081726 -0.000012274 0.000050498 10 6 -0.001160695 0.000259996 0.001106039 11 6 -0.000809970 0.000299225 0.001211407 12 1 0.000014601 0.000008725 -0.000006609 13 1 0.000047829 -0.000012007 -0.000072694 14 1 -0.000069079 0.000030486 0.000135029 15 8 0.001703977 0.000215925 -0.001385941 16 16 0.002515316 0.000304932 -0.001954281 17 8 0.000140662 -0.001125131 -0.000276093 18 1 -0.000135520 0.000004458 0.000148845 19 1 -0.000068489 0.000042728 0.000078108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515316 RMS 0.000645917 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 = 0.005246640 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.50103 # 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 -3.076705 0.261438 -0.597636 2 6 0 -2.243888 1.196570 -0.100203 3 6 0 -0.998131 0.842933 0.597349 4 6 0 -0.671260 -0.599308 0.722851 5 6 0 -1.623372 -1.556003 0.135771 6 6 0 -2.758767 -1.154397 -0.469401 7 1 0 0.738689 1.636914 1.582788 8 1 0 -4.000964 0.524226 -1.108443 9 1 0 -2.460601 2.261398 -0.195368 10 6 0 -0.188744 1.815470 1.056925 11 6 0 0.452448 -1.044192 1.319546 12 1 0 -1.373347 -2.612170 0.233264 13 1 0 -3.472138 -1.866034 -0.883999 14 1 0 0.709307 -2.091534 1.392624 15 8 0 1.577389 1.189390 -0.699975 16 16 0 2.051784 -0.146617 -0.685637 17 8 0 3.229565 -0.737462 -0.169182 18 1 0 -0.393172 2.868738 0.920283 19 1 0 1.137989 -0.414955 1.869914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467102 1.470901 0.000000 4 C 2.875888 2.525025 1.484134 0.000000 5 C 2.439908 2.831498 2.521680 1.471885 0.000000 6 C 1.456749 2.434841 2.868296 2.467240 1.347829 7 H 4.604716 3.452844 2.148963 2.779953 4.227045 8 H 1.088226 2.134457 3.468184 3.962687 3.395344 9 H 2.131020 1.090817 2.186153 3.496928 3.922137 10 C 3.673269 2.438360 1.346160 2.485072 3.778030 11 C 4.223171 3.782450 2.487365 1.347845 2.443830 12 H 3.442302 3.921166 3.494435 2.187289 1.089728 13 H 2.182776 3.391530 3.956464 3.468642 2.134007 14 H 4.881751 4.664924 3.486962 2.140397 2.703306 15 O 4.746804 3.868066 2.904546 3.206291 4.298898 16 S 5.145449 4.538687 3.453584 3.098990 4.020926 17 O 6.399251 5.805509 4.578060 4.003904 4.930923 18 H 4.037752 2.694938 2.138726 3.484775 4.659097 19 H 4.930512 4.232666 2.786523 2.150145 3.454614 6 7 8 9 10 6 C 0.000000 7 H 4.922915 0.000000 8 H 2.183850 5.562833 0.000000 9 H 3.439718 3.713122 2.494833 0.000000 10 C 4.213644 1.080993 4.570465 2.632190 0.000000 11 C 3.677551 2.709162 5.309232 4.659157 2.942408 12 H 2.130312 4.933216 4.305987 5.011738 4.656790 13 H 1.089595 6.007225 2.458328 4.305011 5.301069 14 H 4.046344 3.733410 5.940049 5.614094 4.022918 15 O 4.934445 2.472792 5.632700 4.208229 2.568637 16 S 4.919733 3.170324 6.104469 5.138143 3.450547 17 O 6.010332 3.861545 7.399636 6.432095 4.439104 18 H 4.869587 1.799281 4.756956 2.426480 1.081589 19 H 4.604767 2.109987 6.013444 4.937419 2.719552 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575305 2.491971 0.000000 14 H 1.080853 2.439800 4.766376 0.000000 15 O 3.214474 4.902003 5.904846 3.987104 0.000000 16 S 2.717402 4.319126 5.788735 3.147081 1.417805 17 O 3.165876 4.986310 6.833554 3.259517 2.593104 18 H 4.023121 5.610088 5.929042 5.103221 3.054268 19 H 1.081116 3.716609 5.562638 1.795131 3.061262 16 17 18 19 16 S 0.000000 17 O 1.415271 0.000000 18 H 4.201090 5.226455 0.000000 19 H 2.727245 2.938812 3.745516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258368 0.6448515 0.5674124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8806591320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967624721142E-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 -0.000189927 -0.000159873 -0.000155785 2 6 -0.000645167 -0.000067728 0.000353874 3 6 -0.000689700 0.000124668 0.000552121 4 6 -0.000455961 0.000157073 0.000499495 5 6 -0.000037034 0.000043812 0.000019441 6 6 0.000124423 -0.000118228 -0.000383423 7 1 -0.000081983 0.000028692 0.000071951 8 1 -0.000005489 -0.000024598 -0.000032123 9 1 -0.000078686 -0.000013009 0.000049037 10 6 -0.001069012 0.000241832 0.000986229 11 6 -0.000723808 0.000297884 0.001071196 12 1 0.000014775 0.000008979 -0.000005764 13 1 0.000046916 -0.000010640 -0.000067370 14 1 -0.000059258 0.000029901 0.000116928 15 8 0.001612999 0.000212835 -0.001235739 16 16 0.002313364 0.000257143 -0.001778278 17 8 0.000109621 -0.001055088 -0.000263467 18 1 -0.000122391 0.000005448 0.000128168 19 1 -0.000063683 0.000040895 0.000073509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313364 RMS 0.000593296 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 = 0.005233068 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.77037 # 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 -3.078940 0.259621 -0.599343 2 6 0 -2.250977 1.195937 -0.096283 3 6 0 -1.005565 0.844491 0.603441 4 6 0 -0.676030 -0.597598 0.728364 5 6 0 -1.623785 -1.555591 0.135930 6 6 0 -2.757373 -1.155763 -0.473574 7 1 0 0.728378 1.640249 1.591072 8 1 0 -4.002206 0.520902 -1.112752 9 1 0 -2.470915 2.260320 -0.188869 10 6 0 -0.200510 1.817993 1.067592 11 6 0 0.444576 -1.040858 1.331111 12 1 0 -1.371399 -2.611296 0.232455 13 1 0 -3.466846 -1.868274 -0.893254 14 1 0 0.702237 -2.087736 1.406988 15 8 0 1.590769 1.191036 -0.709893 16 16 0 2.061021 -0.145446 -0.692910 17 8 0 3.230719 -0.746335 -0.171219 18 1 0 -0.408999 2.871055 0.936215 19 1 0 1.130287 -0.409205 1.878240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876040 2.525325 1.484527 0.000000 5 C 2.439897 2.831642 2.522134 1.472063 0.000000 6 C 1.456892 2.435010 2.868764 2.467426 1.347731 7 H 4.604315 3.452700 2.148303 2.779314 4.226524 8 H 1.088244 2.134405 3.468412 3.962852 3.395278 9 H 2.130957 1.090805 2.186224 3.497230 3.922283 10 C 3.673221 2.438437 1.345829 2.485211 3.778198 11 C 4.222921 3.782421 2.487359 1.347420 2.443670 12 H 3.442347 3.921319 3.494843 2.187337 1.089738 13 H 2.182841 3.391591 3.956905 3.468850 2.133978 14 H 4.881880 4.665169 3.487153 2.140248 2.703543 15 O 4.762975 3.890444 2.930169 3.225860 4.311930 16 S 5.156746 4.555062 3.473392 3.117035 4.031535 17 O 6.403673 5.816100 4.590962 4.011740 4.931069 18 H 4.038082 2.695358 2.138595 3.485119 4.659544 19 H 4.929842 4.231804 2.785450 2.149532 3.454672 6 7 8 9 10 6 C 0.000000 7 H 4.922490 0.000000 8 H 2.183887 5.562556 0.000000 9 H 3.439874 3.713240 2.494792 0.000000 10 C 4.213782 1.080952 4.570474 2.632316 0.000000 11 C 3.677304 2.708590 5.308995 4.659206 2.942551 12 H 2.130253 4.932599 4.305971 5.011895 4.656934 13 H 1.089567 6.006789 2.458241 4.305035 5.301173 14 H 4.046478 3.732618 5.940190 5.614378 4.023041 15 O 4.946680 2.497989 5.647366 4.232270 2.600232 16 S 4.928058 3.190802 6.114164 5.155600 3.474044 17 O 6.009683 3.881129 7.403214 6.445845 4.459121 18 H 4.870074 1.799263 4.757375 2.426996 1.081511 19 H 4.604593 2.108141 6.012788 4.936391 2.718195 11 12 13 14 15 11 C 0.000000 12 H 2.640281 0.000000 13 H 4.575111 2.492027 0.000000 14 H 1.080787 2.440002 4.766606 0.000000 15 O 3.234316 4.911230 5.913752 4.002626 0.000000 16 S 2.740677 4.326455 5.793581 3.166757 1.416901 17 O 3.179045 4.982020 6.829162 3.268533 2.594805 18 H 4.023381 5.610495 5.929471 5.103536 3.087266 19 H 1.080988 3.717021 5.562706 1.795208 3.077539 16 17 18 19 16 S 0.000000 17 O 1.414716 0.000000 18 H 4.225438 5.249711 0.000000 19 H 2.747115 2.953938 3.743917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145642 0.6413370 0.5654162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5046831306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995860963963E-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=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183435 -0.000153307 -0.000133107 2 6 -0.000614397 -0.000068877 0.000334731 3 6 -0.000650648 0.000117185 0.000512503 4 6 -0.000424809 0.000152557 0.000458942 5 6 -0.000027568 0.000045043 0.000017206 6 6 0.000120869 -0.000111187 -0.000352091 7 1 -0.000077520 0.000027495 0.000068632 8 1 -0.000006092 -0.000023607 -0.000027969 9 1 -0.000075153 -0.000013573 0.000046736 10 6 -0.000988692 0.000226590 0.000883732 11 6 -0.000647461 0.000292174 0.000948054 12 1 0.000014991 0.000009181 -0.000005390 13 1 0.000045323 -0.000009395 -0.000061619 14 1 -0.000050863 0.000029000 0.000101317 15 8 0.001528506 0.000208225 -0.001103077 16 16 0.002126205 0.000214427 -0.001618614 17 8 0.000081352 -0.000986867 -0.000250155 18 1 -0.000111423 0.000006102 0.000111235 19 1 -0.000059184 0.000038833 0.000068931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126205 RMS 0.000545349 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 = 0.005311069 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.03971 # 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 -3.081304 0.257712 -0.600934 2 6 0 -2.258277 1.195248 -0.092261 3 6 0 -1.013189 0.846068 0.609569 4 6 0 -0.680850 -0.595782 0.733854 5 6 0 -1.624105 -1.555132 0.136074 6 6 0 -2.755924 -1.157156 -0.477723 7 1 0 0.717695 1.643788 1.599696 8 1 0 -4.003635 0.517429 -1.116845 9 1 0 -2.481591 2.259144 -0.182184 10 6 0 -0.212349 1.820592 1.078019 11 6 0 0.436925 -1.037320 1.342259 12 1 0 -1.369249 -2.610344 0.231599 13 1 0 -3.461395 -1.870585 -0.902490 14 1 0 0.695622 -2.083703 1.420544 15 8 0 1.604551 1.192806 -0.719532 16 16 0 2.070235 -0.144366 -0.700121 17 8 0 3.231736 -0.755378 -0.173300 18 1 0 -0.424713 2.873382 0.951355 19 1 0 1.122457 -0.403353 1.886712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471305 0.000000 4 C 2.876159 2.525575 1.484866 0.000000 5 C 2.439880 2.831766 2.522534 1.472217 0.000000 6 C 1.457019 2.435166 2.869187 2.467588 1.347645 7 H 4.603952 3.452582 2.147712 2.778720 4.226027 8 H 1.088262 2.134358 3.468614 3.962983 3.395215 9 H 2.130900 1.090793 2.186289 3.497484 3.922406 10 C 3.673197 2.438531 1.345543 2.485318 3.778337 11 C 4.222681 3.782369 2.487331 1.347046 2.443533 12 H 3.442381 3.921452 3.495200 2.187376 1.089747 13 H 2.182900 3.391650 3.957302 3.469031 2.133954 14 H 4.881984 4.665364 3.487302 2.140123 2.703772 15 O 4.779717 3.913428 2.956231 3.245680 4.325211 16 S 5.168158 4.571661 3.493388 3.135049 4.041984 17 O 6.408096 5.826814 4.604010 4.019544 4.930975 18 H 4.038416 2.695780 2.138487 3.485400 4.659932 19 H 4.929198 4.230984 2.784445 2.148960 3.454697 6 7 8 9 10 6 C 0.000000 7 H 4.922092 0.000000 8 H 2.183917 5.562306 0.000000 9 H 3.440015 3.713380 2.494751 0.000000 10 C 4.213916 1.080920 4.570505 2.632470 0.000000 11 C 3.677088 2.708033 5.308767 4.659220 2.942624 12 H 2.130203 4.932004 4.305956 5.012029 4.657042 13 H 1.089540 6.006376 2.458167 4.305057 5.301274 14 H 4.046613 3.731859 5.940308 5.614601 4.023090 15 O 4.959288 2.523632 5.662662 4.257038 2.631811 16 S 4.936296 3.211857 6.124013 5.173417 3.497576 17 O 6.008842 3.901272 7.406816 6.459840 4.479190 18 H 4.870529 1.799262 4.757799 2.427539 1.081439 19 H 4.604413 2.106418 6.012156 4.935421 2.716914 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574946 2.492083 0.000000 14 H 1.080727 2.440212 4.766833 0.000000 15 O 3.253889 4.920578 5.922976 4.017660 0.000000 16 S 2.763402 4.333497 5.798252 3.185563 1.416075 17 O 3.191768 4.977339 6.824472 3.276685 2.596445 18 H 4.023533 5.610833 5.929874 5.103723 3.119954 19 H 1.080878 3.717366 5.562744 1.795293 3.093970 16 17 18 19 16 S 0.000000 17 O 1.414200 0.000000 18 H 4.249582 5.272796 0.000000 19 H 2.767140 2.969281 3.742409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035639 0.6378368 0.5633935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1319248144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102183188307E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000177513 -0.000146854 -0.000111717 2 6 -0.000582113 -0.000069201 0.000313075 3 6 -0.000611544 0.000110481 0.000473579 4 6 -0.000393455 0.000147407 0.000418840 5 6 -0.000018243 0.000045692 0.000013475 6 6 0.000115060 -0.000104354 -0.000319943 7 1 -0.000073485 0.000026392 0.000065339 8 1 -0.000006698 -0.000022637 -0.000024081 9 1 -0.000071292 -0.000013942 0.000043854 10 6 -0.000917949 0.000212974 0.000796420 11 6 -0.000580274 0.000283761 0.000840655 12 1 0.000015217 0.000009346 -0.000005350 13 1 0.000043226 -0.000008301 -0.000055756 14 1 -0.000043732 0.000027951 0.000087975 15 8 0.001449537 0.000202397 -0.000986672 16 16 0.001954889 0.000177442 -0.001474979 17 8 0.000055581 -0.000921669 -0.000236595 18 1 -0.000102160 0.000006435 0.000097392 19 1 -0.000055053 0.000036679 0.000064488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954889 RMS 0.000501940 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 = 0.005451424 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.30905 # 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 -3.083798 0.255715 -0.602391 2 6 0 -2.265751 1.194505 -0.088186 3 6 0 -1.020968 0.847663 0.615701 4 6 0 -0.685688 -0.593870 0.739282 5 6 0 -1.624322 -1.554626 0.136181 6 6 0 -2.754446 -1.158574 -0.481801 7 1 0 0.706646 1.647526 1.608659 8 1 0 -4.005263 0.513815 -1.120692 9 1 0 -2.492555 2.257874 -0.175415 10 6 0 -0.224283 1.823267 1.088257 11 6 0 0.429484 -1.033603 1.353012 12 1 0 -1.366882 -2.609316 0.230655 13 1 0 -3.455848 -1.872960 -0.911603 14 1 0 0.689432 -2.079466 1.433348 15 8 0 1.618729 1.194695 -0.728906 16 16 0 2.079418 -0.143373 -0.707272 17 8 0 3.232606 -0.764570 -0.175415 18 1 0 -0.440385 2.875731 0.965843 19 1 0 1.114517 -0.397415 1.895310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876250 2.525784 1.485160 0.000000 5 C 2.439856 2.831871 2.522889 1.472351 0.000000 6 C 1.457130 2.435310 2.869572 2.467731 1.347568 7 H 4.603623 3.452485 2.147184 2.778176 4.225563 8 H 1.088278 2.134317 3.468794 3.963086 3.395152 9 H 2.130849 1.090781 2.186350 3.497697 3.922510 10 C 3.673191 2.438637 1.345295 2.485402 3.778454 11 C 4.222451 3.782302 2.487288 1.346714 2.443412 12 H 3.442407 3.921565 3.495514 2.187407 1.089757 13 H 2.182954 3.391708 3.957661 3.469190 2.133934 14 H 4.882066 4.665518 3.487421 2.140019 2.703989 15 O 4.797025 3.936967 2.982684 3.265713 4.338724 16 S 5.179678 4.588429 3.513517 3.152979 4.052251 17 O 6.412508 5.837595 4.617148 4.027262 4.930622 18 H 4.038746 2.696193 2.138396 3.485632 4.660270 19 H 4.928584 4.230210 2.783508 2.148426 3.454694 6 7 8 9 10 6 C 0.000000 7 H 4.921725 0.000000 8 H 2.183944 5.562081 0.000000 9 H 3.440142 3.713534 2.494710 0.000000 10 C 4.214046 1.080895 4.570550 2.632642 0.000000 11 C 3.676897 2.707513 5.308549 4.659208 2.942654 12 H 2.130159 4.931441 4.305942 5.012142 4.657123 13 H 1.089514 6.005988 2.458102 4.305078 5.301371 14 H 4.046744 3.731152 5.940403 5.614774 4.023095 15 O 4.972283 2.549737 5.678590 4.282448 2.663434 16 S 4.944463 3.233474 6.134016 5.191512 3.521170 17 O 6.007821 3.921938 7.410437 6.473997 4.499317 18 H 4.870952 1.799273 4.758217 2.428089 1.081373 19 H 4.604226 2.104830 6.011552 4.934515 2.715723 11 12 13 14 15 11 C 0.000000 12 H 2.639978 0.000000 13 H 4.574801 2.492138 0.000000 14 H 1.080674 2.440418 4.767053 0.000000 15 O 3.273225 4.930023 5.932556 4.032254 0.000000 16 S 2.785599 4.340226 5.802791 3.203556 1.415319 17 O 3.204054 4.972250 6.819525 3.284023 2.598013 18 H 4.023614 5.611117 5.930251 5.103825 3.152461 19 H 1.080784 3.717650 5.562754 1.795384 3.110556 16 17 18 19 16 S 0.000000 17 O 1.413719 0.000000 18 H 4.273607 5.295766 0.000000 19 H 2.787294 2.984796 3.741005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928297 0.6343547 0.5613469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7624870870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104576145591E-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 -0.000171904 -0.000140624 -0.000092161 2 6 -0.000549121 -0.000068813 0.000290115 3 6 -0.000573229 0.000104373 0.000436300 4 6 -0.000362930 0.000141797 0.000380500 5 6 -0.000009445 0.000045844 0.000009140 6 6 0.000107772 -0.000097811 -0.000288295 7 1 -0.000069828 0.000025294 0.000062173 8 1 -0.000007251 -0.000021695 -0.000020547 9 1 -0.000067239 -0.000014110 0.000040619 10 6 -0.000855121 0.000200192 0.000721979 11 6 -0.000521367 0.000273704 0.000747383 12 1 0.000015402 0.000009483 -0.000005493 13 1 0.000040800 -0.000007361 -0.000050033 14 1 -0.000037698 0.000026845 0.000076632 15 8 0.001375312 0.000195618 -0.000884865 16 16 0.001799324 0.000146309 -0.001346567 17 8 0.000032035 -0.000860055 -0.000223154 18 1 -0.000094214 0.000006495 0.000086030 19 1 -0.000051299 0.000034516 0.000060242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799324 RMS 0.000462785 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 = 0.005635542 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.57839 # 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 -3.086421 0.253636 -0.603705 2 6 0 -2.273362 1.193710 -0.084099 3 6 0 -1.028873 0.849274 0.621807 4 6 0 -0.690519 -0.591870 0.744619 5 6 0 -1.624431 -1.554077 0.136238 6 6 0 -2.752959 -1.160017 -0.485772 7 1 0 0.695241 1.651446 1.617960 8 1 0 -4.007092 0.510065 -1.124274 9 1 0 -2.503735 2.256516 -0.168654 10 6 0 -0.236327 1.826012 1.098346 11 6 0 0.422243 -1.029730 1.363395 12 1 0 -1.364293 -2.608213 0.229598 13 1 0 -3.450256 -1.875393 -0.920514 14 1 0 0.683636 -2.075050 1.445462 15 8 0 1.633291 1.196696 -0.738030 16 16 0 2.088561 -0.142460 -0.714364 17 8 0 3.233317 -0.773893 -0.177552 18 1 0 -0.456068 2.878103 0.979795 19 1 0 1.106482 -0.391403 1.904018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876318 2.525958 1.485416 0.000000 5 C 2.439827 2.831960 2.523205 1.472468 0.000000 6 C 1.457230 2.435444 2.869922 2.467856 1.347500 7 H 4.603328 3.452409 2.146711 2.777682 4.225134 8 H 1.088294 2.134281 3.468956 3.963165 3.395092 9 H 2.130802 1.090769 2.186408 3.497874 3.922595 10 C 3.673197 2.438748 1.345079 2.485471 3.778557 11 C 4.222231 3.782223 2.487237 1.346419 2.443303 12 H 3.442426 3.921662 3.495790 2.187432 1.089766 13 H 2.183004 3.391764 3.957986 3.469329 2.133918 14 H 4.882130 4.665639 3.487516 2.139932 2.704192 15 O 4.814882 3.961006 3.009481 3.285925 4.352453 16 S 5.191298 4.605318 3.533735 3.170786 4.062326 17 O 6.416892 5.848393 4.630324 4.034850 4.929996 18 H 4.039066 2.696592 2.138319 3.485826 4.660567 19 H 4.928000 4.229484 2.782640 2.147930 3.454669 6 7 8 9 10 6 C 0.000000 7 H 4.921391 0.000000 8 H 2.183966 5.561883 0.000000 9 H 3.440257 3.713697 2.494671 0.000000 10 C 4.214171 1.080875 4.570605 2.632824 0.000000 11 C 3.676724 2.707035 5.308340 4.659178 2.942657 12 H 2.130122 4.930915 4.305928 5.012237 4.657187 13 H 1.089489 6.005629 2.458046 4.305097 5.301465 14 H 4.046868 3.730504 5.940479 5.614906 4.023072 15 O 4.985671 2.576320 5.695135 4.308409 2.695142 16 S 4.952575 3.255637 6.144168 5.209805 3.544842 17 O 6.006629 3.943090 7.414064 6.488237 4.519496 18 H 4.871345 1.799292 4.758623 2.428631 1.081311 19 H 4.604036 2.103373 6.010976 4.933671 2.714622 11 12 13 14 15 11 C 0.000000 12 H 2.639851 0.000000 13 H 4.574673 2.492192 0.000000 14 H 1.080627 2.440615 4.767260 0.000000 15 O 3.292355 4.939549 5.942514 4.046456 0.000000 16 S 2.807302 4.346631 5.807241 3.220802 1.414627 17 O 3.215914 4.966741 6.814355 3.290601 2.599507 18 H 4.023647 5.611357 5.930603 5.103871 3.184882 19 H 1.080702 3.717883 5.562739 1.795478 3.127300 16 17 18 19 16 S 0.000000 17 O 1.413273 0.000000 18 H 4.297570 5.318654 0.000000 19 H 2.807558 3.000443 3.739708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823533 0.6308943 0.5592796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3964859395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106785335675E-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 -0.000166286 -0.000134630 -0.000074877 2 6 -0.000516100 -0.000067844 0.000266866 3 6 -0.000536275 0.000098694 0.000401327 4 6 -0.000333933 0.000135839 0.000344824 5 6 -0.000001549 0.000045567 0.000004964 6 6 0.000099739 -0.000091613 -0.000258128 7 1 -0.000066478 0.000024150 0.000059142 8 1 -0.000007705 -0.000020776 -0.000017412 9 1 -0.000063118 -0.000014091 0.000037238 10 6 -0.000798739 0.000187829 0.000658156 11 6 -0.000469839 0.000262638 0.000666602 12 1 0.000015495 0.000009593 -0.000005688 13 1 0.000038203 -0.000006562 -0.000044622 14 1 -0.000032606 0.000025726 0.000067019 15 8 0.001305168 0.000188151 -0.000795838 16 16 0.001658769 0.000120755 -0.001232303 17 8 0.000010440 -0.000802146 -0.000210122 18 1 -0.000087281 0.000006335 0.000076628 19 1 -0.000047905 0.000032385 0.000056224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658769 RMS 0.000427518 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 = 0.005851697 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.84774 # 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 -3.089165 0.251480 -0.604874 2 6 0 -2.281074 1.192868 -0.080039 3 6 0 -1.036876 0.850897 0.627869 4 6 0 -0.695324 -0.589792 0.749847 5 6 0 -1.624432 -1.553487 0.136240 6 6 0 -2.751480 -1.161481 -0.489608 7 1 0 0.683493 1.655525 1.627600 8 1 0 -4.009114 0.506189 -1.127592 9 1 0 -2.515067 2.255074 -0.161975 10 6 0 -0.248483 1.828818 1.108323 11 6 0 0.415189 -1.025723 1.373435 12 1 0 -1.361487 -2.607040 0.228418 13 1 0 -3.444660 -1.877878 -0.929166 14 1 0 0.678202 -2.070479 1.456946 15 8 0 1.648217 1.198802 -0.746919 16 16 0 2.097662 -0.141616 -0.721404 17 8 0 3.233854 -0.783327 -0.179702 18 1 0 -0.471789 2.880492 0.993310 19 1 0 1.098362 -0.385330 1.912823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876366 2.526102 1.485639 0.000000 5 C 2.439795 2.832035 2.523487 1.472571 0.000000 6 C 1.457318 2.435567 2.870242 2.467966 1.347439 7 H 4.603067 3.452352 2.146289 2.777235 4.224740 8 H 1.088310 2.134249 3.469102 3.963226 3.395032 9 H 2.130760 1.090756 2.186462 3.498021 3.922665 10 C 3.673215 2.438864 1.344890 2.485527 3.778646 11 C 4.222019 3.782137 2.487180 1.346156 2.443203 12 H 3.442439 3.921745 3.496035 2.187452 1.089775 13 H 2.183051 3.391818 3.958281 3.469452 2.133904 14 H 4.882177 4.665733 3.487592 2.139859 2.704380 15 O 4.833258 3.985485 3.036578 3.306292 4.366383 16 S 5.203006 4.622285 3.554004 3.188450 4.072213 17 O 6.421228 5.859156 4.643490 4.042272 4.929089 18 H 4.039375 2.696973 2.138253 3.485989 4.660829 19 H 4.927444 4.228805 2.781835 2.147470 3.454627 6 7 8 9 10 6 C 0.000000 7 H 4.921090 0.000000 8 H 2.183985 5.561710 0.000000 9 H 3.440361 3.713869 2.494633 0.000000 10 C 4.214293 1.080860 4.570668 2.633012 0.000000 11 C 3.676568 2.706598 5.308140 4.659132 2.942643 12 H 2.130090 4.930427 4.305913 5.012316 4.657235 13 H 1.089465 6.005300 2.457998 4.305116 5.301556 14 H 4.046983 3.729913 5.940538 5.615005 4.023033 15 O 4.999448 2.603387 5.712270 4.334836 2.726961 16 S 4.960648 3.278324 6.154458 5.228226 3.568600 17 O 6.005271 3.964679 7.417678 6.502484 4.539712 18 H 4.871713 1.799317 4.759014 2.429160 1.081255 19 H 4.603843 2.102037 6.010428 4.932889 2.713607 11 12 13 14 15 11 C 0.000000 12 H 2.639735 0.000000 13 H 4.574557 2.492245 0.000000 14 H 1.080585 2.440801 4.767454 0.000000 15 O 3.311309 4.949144 5.952862 4.060313 0.000000 16 S 2.828553 4.352721 5.811635 3.237373 1.413992 17 O 3.227362 4.960811 6.808986 3.296473 2.600926 18 H 4.023647 5.611562 5.930932 5.103876 3.217282 19 H 1.080633 3.718073 5.562701 1.795573 3.144207 16 17 18 19 16 S 0.000000 17 O 1.412858 0.000000 18 H 4.321511 5.341472 0.000000 19 H 2.827923 3.016188 3.738512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721234 0.6274585 0.5571949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0340419704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108828951910E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.01D-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 -0.000160363 -0.000128817 -0.000060110 2 6 -0.000483597 -0.000066444 0.000244108 3 6 -0.000501030 0.000093306 0.000369029 4 6 -0.000306939 0.000129615 0.000312392 5 6 0.000005160 0.000044909 0.000001489 6 6 0.000091550 -0.000085789 -0.000230098 7 1 -0.000063367 0.000022948 0.000056211 8 1 -0.000008011 -0.000019876 -0.000014710 9 1 -0.000059027 -0.000013914 0.000033865 10 6 -0.000747533 0.000175689 0.000602916 11 6 -0.000424794 0.000250939 0.000596769 12 1 0.000015459 0.000009667 -0.000005835 13 1 0.000035571 -0.000005880 -0.000039632 14 1 -0.000028320 0.000024611 0.000058881 15 8 0.001238563 0.000180229 -0.000717760 16 16 0.001532066 0.000100294 -0.001130990 17 8 -0.000009421 -0.000747802 -0.000197720 18 1 -0.000081129 0.000006016 0.000068749 19 1 -0.000044838 0.000030299 0.000052447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532066 RMS 0.000395737 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 = 0.006099305 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.11709 # 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 -3.092017 0.249254 -0.605907 2 6 0 -2.288855 1.191979 -0.076031 3 6 0 -1.044956 0.852528 0.633875 4 6 0 -0.700094 -0.587649 0.754963 5 6 0 -1.624333 -1.552861 0.136192 6 6 0 -2.750020 -1.162965 -0.493294 7 1 0 0.671421 1.659736 1.637568 8 1 0 -4.011312 0.502197 -1.130660 9 1 0 -2.526493 2.253556 -0.155434 10 6 0 -0.260749 1.831669 1.118213 11 6 0 0.408305 -1.021601 1.383164 12 1 0 -1.358477 -2.605801 0.227124 13 1 0 -3.439090 -1.880410 -0.937524 14 1 0 0.673096 -2.065774 1.467867 15 8 0 1.663485 1.201007 -0.755584 16 16 0 2.106719 -0.140830 -0.728402 17 8 0 3.234207 -0.792858 -0.181858 18 1 0 -0.487562 2.882890 1.006461 19 1 0 1.090169 -0.379210 1.921714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468088 1.471896 0.000000 4 C 2.876399 2.526220 1.485834 0.000000 5 C 2.439759 2.832097 2.523740 1.472661 0.000000 6 C 1.457398 2.435682 2.870534 2.468063 1.347384 7 H 4.602836 3.452311 2.145911 2.776830 4.224381 8 H 1.088324 2.134221 3.469234 3.963270 3.394974 9 H 2.130720 1.090744 2.186513 3.498143 3.922722 10 C 3.673242 2.438983 1.344724 2.485574 3.778726 11 C 4.221816 3.782045 2.487119 1.345920 2.443112 12 H 3.442447 3.921816 3.496252 2.187469 1.089784 13 H 2.183094 3.391870 3.958550 3.469559 2.133893 14 H 4.882209 4.665804 3.487653 2.139798 2.704555 15 O 4.852116 4.010345 3.063933 3.326792 4.380502 16 S 5.214789 4.639293 3.574298 3.205966 4.081924 17 O 6.425490 5.869837 4.656602 4.049502 4.927898 18 H 4.039672 2.697337 2.138195 3.486125 4.661063 19 H 4.926917 4.228170 2.781090 2.147043 3.454571 6 7 8 9 10 6 C 0.000000 7 H 4.920821 0.000000 8 H 2.184000 5.561562 0.000000 9 H 3.440455 3.714045 2.494597 0.000000 10 C 4.214411 1.080848 4.570739 2.633203 0.000000 11 C 3.676425 2.706200 5.307946 4.659075 2.942615 12 H 2.130063 4.929974 4.305898 5.012381 4.657273 13 H 1.089442 6.005001 2.457957 4.305133 5.301645 14 H 4.047090 3.729373 5.940580 5.615076 4.022982 15 O 5.013600 2.630931 5.729951 4.361645 2.758900 16 S 4.968697 3.301504 6.164868 5.246716 3.592443 17 O 6.003745 3.986652 7.421249 6.516671 4.559939 18 H 4.872056 1.799346 4.759391 2.429670 1.081202 19 H 4.603649 2.100806 6.009906 4.932164 2.712670 11 12 13 14 15 11 C 0.000000 12 H 2.639629 0.000000 13 H 4.574451 2.492297 0.000000 14 H 1.080548 2.440976 4.767634 0.000000 15 O 3.330121 4.958806 5.963598 4.073875 0.000000 16 S 2.849400 4.358520 5.816001 3.253349 1.413408 17 O 3.238416 4.954471 6.803433 3.301696 2.602273 18 H 4.023623 5.611737 5.931241 5.103851 3.249698 19 H 1.080574 3.718227 5.562645 1.795668 3.161281 16 17 18 19 16 S 0.000000 17 O 1.412473 0.000000 18 H 4.345449 5.364214 0.000000 19 H 2.848388 3.031999 3.737408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621261 0.6240497 0.5550965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6752647549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110723012467E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153934 -0.000123132 -0.000047917 2 6 -0.000451991 -0.000064747 0.000222362 3 6 -0.000467678 0.000088086 0.000339548 4 6 -0.000282197 0.000123168 0.000283457 5 6 0.000010539 0.000043921 -0.000000957 6 6 0.000083636 -0.000080332 -0.000204564 7 1 -0.000060431 0.000021692 0.000053335 8 1 -0.000008143 -0.000018987 -0.000012442 9 1 -0.000055036 -0.000013616 0.000030615 10 6 -0.000700451 0.000163716 0.000554482 11 6 -0.000385447 0.000238819 0.000536496 12 1 0.000015271 0.000009700 -0.000005867 13 1 0.000033006 -0.000005289 -0.000035118 14 1 -0.000024722 0.000023501 0.000051996 15 8 0.001175048 0.000172057 -0.000648870 16 16 0.001417912 0.000084331 -0.001041396 17 8 -0.000027747 -0.000696743 -0.000186120 18 1 -0.000075570 0.000005589 0.000062040 19 1 -0.000042063 0.000028265 0.000048920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417912 RMS 0.000367037 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 = 0.006380927 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.38643 # 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 -3.094960 0.246964 -0.606818 2 6 0 -2.296677 1.191047 -0.072098 3 6 0 -1.053093 0.854160 0.639819 4 6 0 -0.704824 -0.585452 0.759972 5 6 0 -1.624143 -1.552203 0.136107 6 6 0 -2.748585 -1.164468 -0.496823 7 1 0 0.659053 1.664051 1.647846 8 1 0 -4.013661 0.498101 -1.133506 9 1 0 -2.537963 2.251967 -0.149071 10 6 0 -0.273114 1.834552 1.128034 11 6 0 0.401575 -1.017386 1.392618 12 1 0 -1.355289 -2.604502 0.225738 13 1 0 -3.433566 -1.882981 -0.945574 14 1 0 0.668281 -2.060958 1.478289 15 8 0 1.679068 1.203307 -0.764035 16 16 0 2.115734 -0.140086 -0.735371 17 8 0 3.234362 -0.802466 -0.184016 18 1 0 -0.503386 2.885287 1.019299 19 1 0 1.081908 -0.373056 1.930686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468201 1.472013 0.000000 4 C 2.876418 2.526318 1.486004 0.000000 5 C 2.439722 2.832150 2.523967 1.472740 0.000000 6 C 1.457469 2.435789 2.870803 2.468148 1.347334 7 H 4.602636 3.452286 2.145573 2.776462 4.224054 8 H 1.088339 2.134196 3.469355 3.963300 3.394917 9 H 2.130684 1.090732 2.186562 3.498243 3.922768 10 C 3.673277 2.439103 1.344578 2.485611 3.778797 11 C 4.221621 3.781949 2.487056 1.345707 2.443027 12 H 3.442450 3.921876 3.496445 2.187482 1.089793 13 H 2.183134 3.391920 3.958796 3.469654 2.133884 14 H 4.882229 4.665856 3.487703 2.139747 2.704717 15 O 4.871412 4.035527 3.091507 3.347416 4.394803 16 S 5.226631 4.656310 3.594598 3.223344 4.091483 17 O 6.429649 5.880392 4.669623 4.056525 4.926424 18 H 4.039958 2.697682 2.138144 3.486238 4.661271 19 H 4.926416 4.227576 2.780400 2.146647 3.454506 6 7 8 9 10 6 C 0.000000 7 H 4.920582 0.000000 8 H 2.184014 5.561440 0.000000 9 H 3.440541 3.714226 2.494562 0.000000 10 C 4.214528 1.080838 4.570815 2.633396 0.000000 11 C 3.676293 2.705835 5.307759 4.659009 2.942577 12 H 2.130039 4.929555 4.305884 5.012434 4.657300 13 H 1.089420 6.004731 2.457921 4.305150 5.301731 14 H 4.047189 3.728877 5.940609 5.615125 4.022922 15 O 5.028109 2.658926 5.748129 4.388761 2.790952 16 S 4.976733 3.325139 6.175377 5.265222 3.616361 17 O 6.002046 4.008945 7.424745 6.530737 4.580145 18 H 4.872378 1.799376 4.759754 2.430162 1.081153 19 H 4.603457 2.099669 6.009410 4.931491 2.711802 11 12 13 14 15 11 C 0.000000 12 H 2.639530 0.000000 13 H 4.574353 2.492349 0.000000 14 H 1.080515 2.441139 4.767802 0.000000 15 O 3.348824 4.968539 5.974709 4.087191 0.000000 16 S 2.869901 4.364067 5.820361 3.268816 1.412870 17 O 3.249100 4.947739 6.797701 3.306332 2.603552 18 H 4.023578 5.611886 5.931531 5.103804 3.282141 19 H 1.080524 3.718350 5.562576 1.795763 3.178528 16 17 18 19 16 S 0.000000 17 O 1.412114 0.000000 18 H 4.369387 5.386859 0.000000 19 H 2.868960 3.047855 3.736386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523447 0.6206699 0.5529880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3202437485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000485 0.000131 0.000399 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112481463507E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000146879 -0.000117507 -0.000038199 2 6 -0.000421559 -0.000062876 0.000201949 3 6 -0.000436271 0.000082961 0.000312823 4 6 -0.000259762 0.000116519 0.000258040 5 6 0.000014524 0.000042635 -0.000002249 6 6 0.000076286 -0.000075237 -0.000181652 7 1 -0.000057604 0.000020394 0.000050461 8 1 -0.000008089 -0.000018100 -0.000010590 9 1 -0.000051190 -0.000013230 0.000027555 10 6 -0.000656633 0.000151920 0.000511362 11 6 -0.000351119 0.000226411 0.000484572 12 1 0.000014921 0.000009678 -0.000005748 13 1 0.000030575 -0.000004764 -0.000031089 14 1 -0.000021716 0.000022400 0.000046185 15 8 0.001114245 0.000163800 -0.000587561 16 16 0.001314984 0.000072276 -0.000962294 17 8 -0.000044694 -0.000648658 -0.000175446 18 1 -0.000070467 0.000005097 0.000056229 19 1 -0.000039553 0.000026282 0.000045650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314984 RMS 0.000341035 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 = 0.006706352 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.65578 # 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 -3.097974 0.244616 -0.607627 2 6 0 -2.304515 1.190074 -0.068252 3 6 0 -1.061271 0.855786 0.645703 4 6 0 -0.709516 -0.583213 0.764887 5 6 0 -1.623876 -1.551520 0.136001 6 6 0 -2.747178 -1.165988 -0.500196 7 1 0 0.646423 1.668441 1.658402 8 1 0 -4.016128 0.493913 -1.136168 9 1 0 -2.549438 2.250313 -0.142911 10 6 0 -0.285562 1.837450 1.137792 11 6 0 0.394976 -1.013099 1.401836 12 1 0 -1.351951 -2.603152 0.224292 13 1 0 -3.428098 -1.885585 -0.953317 14 1 0 0.663718 -2.056055 1.488282 15 8 0 1.694941 1.205696 -0.772276 16 16 0 2.124712 -0.139369 -0.742327 17 8 0 3.234306 -0.812138 -0.186175 18 1 0 -0.519247 2.887671 1.031859 19 1 0 1.073582 -0.366886 1.939741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876426 2.526398 1.486154 0.000000 5 C 2.439682 2.832194 2.524171 1.472810 0.000000 6 C 1.457533 2.435889 2.871051 2.468224 1.347290 7 H 4.602464 3.452276 2.145271 2.776127 4.223755 8 H 1.088352 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186609 3.498325 3.922804 10 C 3.673319 2.439224 1.344449 2.485640 3.778861 11 C 4.221432 3.781849 2.486991 1.345515 2.442949 12 H 3.442451 3.921928 3.496617 2.187492 1.089802 13 H 2.183171 3.391969 3.959020 3.469738 2.133876 14 H 4.882237 4.665893 3.487741 2.139704 2.704867 15 O 4.891096 4.060978 3.119264 3.368156 4.409280 16 S 5.238515 4.673312 3.614893 3.240608 4.100919 17 O 6.433671 5.890781 4.682518 4.063331 4.924674 18 H 4.040234 2.698011 2.138098 3.486332 4.661457 19 H 4.925942 4.227021 2.779759 2.146281 3.454434 6 7 8 9 10 6 C 0.000000 7 H 4.920372 0.000000 8 H 2.184025 5.561341 0.000000 9 H 3.440620 3.714409 2.494529 0.000000 10 C 4.214642 1.080831 4.570898 2.633589 0.000000 11 C 3.676171 2.705496 5.307579 4.658935 2.942530 12 H 2.130020 4.929165 4.305869 5.012478 4.657319 13 H 1.089398 6.004489 2.457890 4.305165 5.301817 14 H 4.047280 3.728418 5.940625 5.615155 4.022854 15 O 5.042949 2.687325 5.766746 4.416115 2.823095 16 S 4.984766 3.349181 6.185957 5.283706 3.640341 17 O 6.000164 4.031484 7.428125 6.544629 4.600290 18 H 4.872681 1.799407 4.760104 2.430635 1.081108 19 H 4.603267 2.098612 6.008939 4.930867 2.710995 11 12 13 14 15 11 C 0.000000 12 H 2.639438 0.000000 13 H 4.574262 2.492399 0.000000 14 H 1.080486 2.441292 4.767957 0.000000 15 O 3.367451 4.978356 5.986177 4.100313 0.000000 16 S 2.890126 4.369413 5.824730 3.283871 1.412374 17 O 3.259441 4.940644 6.791790 3.310447 2.604768 18 H 4.023517 5.612013 5.931804 5.103739 3.314599 19 H 1.080481 3.718449 5.562495 1.795855 3.195957 16 17 18 19 16 S 0.000000 17 O 1.411780 0.000000 18 H 4.393316 5.409376 0.000000 19 H 2.889659 3.063738 3.735438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427605 0.6173206 0.5508729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9690396128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114116359998E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=5.97D-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 -0.000139202 -0.000111894 -0.000030734 2 6 -0.000392456 -0.000060929 0.000183014 3 6 -0.000406758 0.000077851 0.000288653 4 6 -0.000239598 0.000109699 0.000235986 5 6 0.000017168 0.000041079 -0.000002406 6 6 0.000069648 -0.000070490 -0.000161316 7 1 -0.000054842 0.000019075 0.000047562 8 1 -0.000007859 -0.000017213 -0.000009107 9 1 -0.000047518 -0.000012791 0.000024727 10 6 -0.000615389 0.000140363 0.000472345 11 6 -0.000321230 0.000213796 0.000439951 12 1 0.000014423 0.000009594 -0.000005477 13 1 0.000028323 -0.000004284 -0.000027526 14 1 -0.000019223 0.000021295 0.000041294 15 8 0.001055846 0.000155640 -0.000532424 16 16 0.001222066 0.000063511 -0.000892476 17 8 -0.000060410 -0.000603231 -0.000165802 18 1 -0.000065713 0.000004574 0.000051097 19 1 -0.000037278 0.000024356 0.000042639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222066 RMS 0.000317381 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 = 0.007086876 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.92513 # 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 -3.101038 0.242216 -0.608356 2 6 0 -2.312347 1.189060 -0.064503 3 6 0 -1.069478 0.857397 0.651527 4 6 0 -0.714176 -0.580946 0.769729 5 6 0 -1.623547 -1.550817 0.135894 6 6 0 -2.745797 -1.167523 -0.503418 7 1 0 0.633571 1.672877 1.669193 8 1 0 -4.018678 0.489647 -1.138689 9 1 0 -2.560882 2.248598 -0.136969 10 6 0 -0.298070 1.840349 1.147486 11 6 0 0.388484 -1.008762 1.410864 12 1 0 -1.348498 -2.601759 0.222826 13 1 0 -3.422688 -1.888215 -0.960765 14 1 0 0.659362 -2.051087 1.497919 15 8 0 1.711076 1.208175 -0.780305 16 16 0 2.133658 -0.138662 -0.749291 17 8 0 3.234027 -0.821857 -0.188334 18 1 0 -0.535122 2.890029 1.044155 19 1 0 1.065190 -0.360718 1.948888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472217 0.000000 4 C 2.876425 2.526463 1.486285 0.000000 5 C 2.439642 2.832231 2.524355 1.472872 0.000000 6 C 1.457591 2.435982 2.871280 2.468291 1.347249 7 H 4.602317 3.452277 2.145001 2.775820 4.223481 8 H 1.088366 2.134155 3.469567 3.963327 3.394806 9 H 2.130620 1.090707 2.186653 3.498391 3.922832 10 C 3.673368 2.439345 1.344335 2.485661 3.778917 11 C 4.221250 3.781748 2.486925 1.345340 2.442876 12 H 3.442449 3.921973 3.496770 2.187499 1.089811 13 H 2.183206 3.392015 3.959226 3.469812 2.133871 14 H 4.882237 4.665916 3.487771 2.139669 2.705006 15 O 4.911118 4.086646 3.147169 3.389012 4.423932 16 S 5.250425 4.690281 3.635176 3.257790 4.110271 17 O 6.437523 5.900965 4.695255 4.069917 4.922655 18 H 4.040499 2.698323 2.138057 3.486408 4.661623 19 H 4.925493 4.226501 2.779165 2.145941 3.454359 6 7 8 9 10 6 C 0.000000 7 H 4.920187 0.000000 8 H 2.184035 5.561264 0.000000 9 H 3.440692 3.714593 2.494498 0.000000 10 C 4.214753 1.080824 4.570986 2.633782 0.000000 11 C 3.676058 2.705178 5.307403 4.658856 2.942474 12 H 2.130003 4.928802 4.305854 5.012514 4.657329 13 H 1.089378 6.004273 2.457863 4.305180 5.301900 14 H 4.047363 3.727990 5.940631 5.615169 4.022779 15 O 5.058095 2.716064 5.785742 4.443645 2.855291 16 S 4.992804 3.373574 6.196583 5.302136 3.664361 17 O 5.998088 4.054192 7.431349 6.558300 4.620331 18 H 4.872966 1.799438 4.760441 2.431088 1.081065 19 H 4.603082 2.097626 6.008492 4.930287 2.710243 11 12 13 14 15 11 C 0.000000 12 H 2.639352 0.000000 13 H 4.574177 2.492448 0.000000 14 H 1.080461 2.441434 4.768101 0.000000 15 O 3.386041 4.988272 5.997977 4.113295 0.000000 16 S 2.910150 4.374616 5.829120 3.298616 1.411916 17 O 3.269477 4.933217 6.785692 3.314114 2.605924 18 H 4.023443 5.612121 5.932062 5.103658 3.347042 19 H 1.080445 3.718527 5.562408 1.795945 3.213579 16 17 18 19 16 S 0.000000 17 O 1.411468 0.000000 18 H 4.417217 5.431723 0.000000 19 H 2.910516 3.079646 3.734555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333534 0.6140027 0.5487546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6216800107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638101890E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-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=5.93D-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 -0.000130985 -0.000106293 -0.000025201 2 6 -0.000364749 -0.000058970 0.000165571 3 6 -0.000379052 0.000072726 0.000266757 4 6 -0.000221565 0.000102720 0.000217001 5 6 0.000018595 0.000039278 -0.000001536 6 6 0.000063763 -0.000066061 -0.000143408 7 1 -0.000052104 0.000017752 0.000044621 8 1 -0.000007476 -0.000016324 -0.000007947 9 1 -0.000044031 -0.000012323 0.000022141 10 6 -0.000576192 0.000129111 0.000436470 11 6 -0.000295308 0.000201042 0.000401739 12 1 0.000013795 0.000009442 -0.000005062 13 1 0.000026267 -0.000003833 -0.000024393 14 1 -0.000017178 0.000020181 0.000037196 15 8 0.000999633 0.000147685 -0.000482275 16 16 0.001138028 0.000057556 -0.000830815 17 8 -0.000074989 -0.000560220 -0.000157246 18 1 -0.000061231 0.000004048 0.000046487 19 1 -0.000035221 0.000022486 0.000039902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138028 RMS 0.000295773 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 = 0.007541232 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.19448 # 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 -3.104128 0.239771 -0.609028 2 6 0 -2.320154 1.188007 -0.060856 3 6 0 -1.077701 0.858987 0.657297 4 6 0 -0.718814 -0.578665 0.774522 5 6 0 -1.623176 -1.550104 0.135810 6 6 0 -2.744441 -1.169072 -0.506499 7 1 0 0.620541 1.677335 1.680167 8 1 0 -4.021277 0.485316 -1.141111 9 1 0 -2.572266 2.246827 -0.131250 10 6 0 -0.310615 1.843232 1.157104 11 6 0 0.382070 -1.004396 1.419751 12 1 0 -1.344965 -2.600334 0.221380 13 1 0 -3.417335 -1.890867 -0.967940 14 1 0 0.655166 -2.046079 1.507277 15 8 0 1.727449 1.210741 -0.788113 16 16 0 2.142579 -0.137948 -0.756285 17 8 0 3.233511 -0.831611 -0.190498 18 1 0 -0.550981 2.892352 1.056186 19 1 0 1.056722 -0.354571 1.958145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472307 0.000000 4 C 2.876416 2.526515 1.486400 0.000000 5 C 2.439601 2.832262 2.524521 1.472928 0.000000 6 C 1.457643 2.436070 2.871491 2.468351 1.347212 7 H 4.602191 3.452288 2.144758 2.775536 4.223229 8 H 1.088379 2.134138 3.469660 3.963328 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673421 2.439466 1.344235 2.485675 3.778966 11 C 4.221074 3.781645 2.486858 1.345181 2.442808 12 H 3.442444 3.922012 3.496906 2.187504 1.089820 13 H 2.183239 3.392060 3.959415 3.469879 2.133867 14 H 4.882228 4.665929 3.487794 2.139640 2.705135 15 O 4.931428 4.112482 3.175187 3.409986 4.438759 16 S 5.262346 4.707204 3.655448 3.274931 4.119578 17 O 6.441171 5.910910 4.707805 4.076287 4.920377 18 H 4.040753 2.698620 2.138018 3.486469 4.661771 19 H 4.925067 4.226015 2.778613 2.145626 3.454281 6 7 8 9 10 6 C 0.000000 7 H 4.920025 0.000000 8 H 2.184042 5.561205 0.000000 9 H 3.440759 3.714778 2.494469 0.000000 10 C 4.214861 1.080818 4.571077 2.633973 0.000000 11 C 3.675952 2.704879 5.307232 4.658772 2.942411 12 H 2.129988 4.928461 4.305840 5.012543 4.657331 13 H 1.089358 6.004080 2.457840 4.305194 5.301982 14 H 4.047439 3.727587 5.940627 5.615170 4.022698 15 O 5.073521 2.745061 5.805058 4.471297 2.887493 16 S 5.000857 3.398256 6.207227 5.320488 3.688399 17 O 5.995802 4.076985 7.434374 6.571708 4.640220 18 H 4.873235 1.799467 4.760766 2.431523 1.081024 19 H 4.602903 2.096704 6.008067 4.929746 2.709542 11 12 13 14 15 11 C 0.000000 12 H 2.639272 0.000000 13 H 4.574097 2.492497 0.000000 14 H 1.080438 2.441568 4.768234 0.000000 15 O 3.404635 4.998310 6.010084 4.126196 0.000000 16 S 2.930061 4.379742 5.833538 3.313167 1.411491 17 O 3.279249 4.925492 6.779394 3.317414 2.607023 18 H 4.023358 5.612211 5.932306 5.103565 3.379423 19 H 1.080415 3.718589 5.562316 1.796031 3.231410 16 17 18 19 16 S 0.000000 17 O 1.411175 0.000000 18 H 4.441062 5.453852 0.000000 19 H 2.931576 3.095585 3.733731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241022 0.6107170 0.5466359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2781587262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055702149E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-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 -0.000122365 -0.000100703 -0.000021275 2 6 -0.000338475 -0.000057057 0.000149593 3 6 -0.000353028 0.000067553 0.000246797 4 6 -0.000205496 0.000095602 0.000200783 5 6 0.000018976 0.000037259 0.000000166 6 6 0.000058593 -0.000061942 -0.000127685 7 1 -0.000049363 0.000016442 0.000041639 8 1 -0.000006967 -0.000015435 -0.000007051 9 1 -0.000040734 -0.000011841 0.000019792 10 6 -0.000538649 0.000118247 0.000402997 11 6 -0.000272945 0.000188212 0.000369170 12 1 0.000013063 0.000009221 -0.000004537 13 1 0.000024407 -0.000003401 -0.000021647 14 1 -0.000015530 0.000019056 0.000033787 15 8 0.000945448 0.000140075 -0.000436159 16 16 0.001061958 0.000053908 -0.000776242 17 8 -0.000088562 -0.000519410 -0.000149834 18 1 -0.000056966 0.000003544 0.000042277 19 1 -0.000033367 0.000020669 0.000037429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061958 RMS 0.000275957 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 = 0.008073827 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.46384 # 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 -3.107223 0.237286 -0.609666 2 6 0 -2.327919 1.186915 -0.057314 3 6 0 -1.085929 0.860544 0.663014 4 6 0 -0.723442 -0.576385 0.779293 5 6 0 -1.622778 -1.549387 0.135769 6 6 0 -2.743104 -1.170634 -0.509449 7 1 0 0.607385 1.681790 1.691261 8 1 0 -4.023889 0.480931 -1.143478 9 1 0 -2.583568 2.245002 -0.125755 10 6 0 -0.323166 1.846086 1.166628 11 6 0 0.375699 -1.000027 1.428552 12 1 0 -1.341390 -2.598887 0.219994 13 1 0 -3.412032 -1.893532 -0.974865 14 1 0 0.651076 -2.041058 1.516441 15 8 0 1.744035 1.213398 -0.795686 16 16 0 2.151486 -0.137207 -0.763331 17 8 0 3.232746 -0.841387 -0.192674 18 1 0 -0.566786 2.894628 1.067940 19 1 0 1.048162 -0.348467 1.967538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468562 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472977 0.000000 6 C 1.457691 2.436153 2.871687 2.468405 1.347179 7 H 4.602083 3.452307 2.144539 2.775273 4.222994 8 H 1.088391 2.134123 3.469745 3.963322 3.394701 9 H 2.130566 1.090683 2.186734 3.498487 3.922869 10 C 3.673478 2.439585 1.344146 2.485682 3.779008 11 C 4.220903 3.781542 2.486791 1.345035 2.442743 12 H 3.442438 3.922046 3.497026 2.187508 1.089828 13 H 2.183269 3.392103 3.959589 3.469938 2.133864 14 H 4.882212 4.665932 3.487809 2.139615 2.705255 15 O 4.951980 4.138442 3.203281 3.431082 4.453764 16 S 5.274266 4.724069 3.675707 3.292078 4.128886 17 O 6.444581 5.920585 4.720140 4.082446 4.917850 18 H 4.040997 2.698901 2.137983 3.486516 4.661902 19 H 4.924664 4.225559 2.778100 2.145333 3.454201 6 7 8 9 10 6 C 0.000000 7 H 4.919880 0.000000 8 H 2.184049 5.561161 0.000000 9 H 3.440820 3.714961 2.494441 0.000000 10 C 4.214966 1.080813 4.571170 2.634161 0.000000 11 C 3.675852 2.704595 5.307066 4.658685 2.942342 12 H 2.129976 4.928138 4.305826 5.012566 4.657326 13 H 1.089339 6.003905 2.457819 4.305208 5.302060 14 H 4.047509 3.727206 5.940614 5.615161 4.022612 15 O 5.089200 2.774215 5.824639 4.499018 2.919639 16 S 5.008936 3.423159 6.217867 5.338742 3.712424 17 O 5.993291 4.099775 7.437157 6.584815 4.659906 18 H 4.873487 1.799495 4.761078 2.431940 1.080986 19 H 4.602730 2.095843 6.007664 4.929242 2.708886 11 12 13 14 15 11 C 0.000000 12 H 2.639197 0.000000 13 H 4.574022 2.492544 0.000000 14 H 1.080418 2.441693 4.768356 0.000000 15 O 3.423277 5.008490 6.022471 4.139079 0.000000 16 S 2.949954 4.384858 5.837993 3.327648 1.411098 17 O 3.288808 4.917502 6.772881 3.320438 2.608069 18 H 4.023264 5.612284 5.932534 5.103463 3.411676 19 H 1.080390 3.718637 5.562221 1.796115 3.249473 16 17 18 19 16 S 0.000000 17 O 1.410901 0.000000 18 H 4.464816 5.475710 0.000000 19 H 2.952897 3.111574 3.732962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149859 0.6074637 0.5445195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9384414847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118377064070E-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=5.59D-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 -0.000113523 -0.000095159 -0.000018591 2 6 -0.000313618 -0.000055216 0.000134975 3 6 -0.000328566 0.000062337 0.000228466 4 6 -0.000191193 0.000088357 0.000186976 5 6 0.000018496 0.000035055 0.000002486 6 6 0.000054064 -0.000058122 -0.000113897 7 1 -0.000046605 0.000015161 0.000038635 8 1 -0.000006369 -0.000014551 -0.000006363 9 1 -0.000037627 -0.000011360 0.000017670 10 6 -0.000502497 0.000107850 0.000371396 11 6 -0.000253795 0.000175367 0.000341560 12 1 0.000012253 0.000008935 -0.000003929 13 1 0.000022735 -0.000002982 -0.000019241 14 1 -0.000014228 0.000017916 0.000030979 15 8 0.000893245 0.000132908 -0.000393345 16 16 0.000993027 0.000052161 -0.000727807 17 8 -0.000101201 -0.000480647 -0.000143581 18 1 -0.000052879 0.000003078 0.000038379 19 1 -0.000031718 0.000018909 0.000035233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993027 RMS 0.000257731 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 = 0.008697751 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.73319 # 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 -3.110305 0.234765 -0.610290 2 6 0 -2.335627 1.185783 -0.053878 3 6 0 -1.094149 0.862061 0.668681 4 6 0 -0.728073 -0.574121 0.784070 5 6 0 -1.622372 -1.548675 0.135792 6 6 0 -2.741784 -1.172209 -0.512280 7 1 0 0.594156 1.686220 1.702407 8 1 0 -4.026485 0.476504 -1.145825 9 1 0 -2.594765 2.243126 -0.120482 10 6 0 -0.335689 1.848899 1.176031 11 6 0 0.369336 -0.995676 1.437326 12 1 0 -1.337806 -2.597432 0.218707 13 1 0 -3.406775 -1.896208 -0.981568 14 1 0 0.647033 -2.036048 1.525497 15 8 0 1.760811 1.216149 -0.803005 16 16 0 2.160390 -0.136419 -0.770454 17 8 0 3.231719 -0.851174 -0.194872 18 1 0 -0.582494 2.896849 1.079389 19 1 0 1.039489 -0.342429 1.977105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468633 1.472465 0.000000 4 C 2.876381 2.526589 1.486589 0.000000 5 C 2.439517 2.832309 2.524805 1.473021 0.000000 6 C 1.457734 2.436231 2.871867 2.468454 1.347148 7 H 4.601990 3.452332 2.144342 2.775026 4.222774 8 H 1.088403 2.134110 3.469823 3.963310 3.394651 9 H 2.130542 1.090671 2.186771 3.498519 3.922880 10 C 3.673536 2.439703 1.344067 2.485684 3.779042 11 C 4.220737 3.781439 2.486724 1.344901 2.442683 12 H 3.442431 3.922075 3.497133 2.187509 1.089836 13 H 2.183297 3.392144 3.959748 3.469991 2.133862 14 H 4.882189 4.665928 3.487819 2.139593 2.705366 15 O 4.972728 4.164483 3.231414 3.452306 4.468951 16 S 5.286176 4.740872 3.695957 3.309282 4.138241 17 O 6.447720 5.929958 4.732233 4.088403 4.915083 18 H 4.041229 2.699169 2.137951 3.486551 4.662017 19 H 4.924282 4.225131 2.777622 2.145061 3.454123 6 7 8 9 10 6 C 0.000000 7 H 4.919750 0.000000 8 H 2.184053 5.561129 0.000000 9 H 3.440877 3.715142 2.494415 0.000000 10 C 4.215066 1.080809 4.571264 2.634347 0.000000 11 C 3.675758 2.704325 5.306904 4.658595 2.942268 12 H 2.129967 4.927830 4.305813 5.012584 4.657313 13 H 1.089320 6.003745 2.457800 4.305220 5.302134 14 H 4.047571 3.726844 5.940593 5.615143 4.022522 15 O 5.105109 2.803416 5.844433 4.526761 2.951655 16 S 5.017054 3.448208 6.228483 5.356883 3.736402 17 O 5.990538 4.122471 7.439661 6.597586 4.679334 18 H 4.873722 1.799522 4.761377 2.432340 1.080949 19 H 4.602564 2.095041 6.007281 4.928769 2.708275 11 12 13 14 15 11 C 0.000000 12 H 2.639127 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080399 2.441810 4.768468 0.000000 15 O 3.442014 5.018837 6.035114 4.152013 0.000000 16 S 2.969931 4.390034 5.842495 3.342189 1.410732 17 O 3.298209 4.909279 6.766135 3.323281 2.609064 18 H 4.023164 5.612343 5.932748 5.103354 3.443724 19 H 1.080369 3.718673 5.562125 1.796195 3.267795 16 17 18 19 16 S 0.000000 17 O 1.410643 0.000000 18 H 4.488434 5.497238 0.000000 19 H 2.974548 3.127647 3.732244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059838 0.6042430 0.5424076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6024716351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000487 0.000124 0.000394 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609248118E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=6.95D-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=5.77D-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 -0.000104640 -0.000089705 -0.000016851 2 6 -0.000290171 -0.000053467 0.000121630 3 6 -0.000305563 0.000057082 0.000211508 4 6 -0.000178450 0.000081028 0.000175242 5 6 0.000017334 0.000032686 0.000005232 6 6 0.000050084 -0.000054592 -0.000101803 7 1 -0.000043826 0.000013926 0.000035627 8 1 -0.000005716 -0.000013678 -0.000005833 9 1 -0.000034704 -0.000010884 0.000015758 10 6 -0.000467569 0.000097984 0.000341290 11 6 -0.000237578 0.000162581 0.000318321 12 1 0.000011396 0.000008593 -0.000003269 13 1 0.000021231 -0.000002576 -0.000017127 14 1 -0.000013237 0.000016760 0.000028695 15 8 0.000843034 0.000126243 -0.000353324 16 16 0.000930581 0.000051984 -0.000684636 17 8 -0.000112999 -0.000443835 -0.000138492 18 1 -0.000048951 0.000002663 0.000034737 19 1 -0.000030258 0.000017207 0.000033296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930581 RMS 0.000240940 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 = 0.009420915 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.00254 # 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 -3.113355 0.232213 -0.610917 2 6 0 -2.343262 1.184611 -0.050550 3 6 0 -1.102350 0.863527 0.674295 4 6 0 -0.732722 -0.571889 0.788881 5 6 0 -1.621974 -1.547980 0.135900 6 6 0 -2.740477 -1.173797 -0.515001 7 1 0 0.580912 1.690604 1.713529 8 1 0 -4.029036 0.472047 -1.148181 9 1 0 -2.605837 2.241201 -0.115428 10 6 0 -0.348147 1.851657 1.185279 11 6 0 0.362940 -0.991371 1.446137 12 1 0 -1.334245 -2.595981 0.217550 13 1 0 -3.401556 -1.898889 -0.988073 14 1 0 0.642974 -2.031079 1.534537 15 8 0 1.777756 1.219000 -0.810044 16 16 0 2.169302 -0.135565 -0.777677 17 8 0 3.230415 -0.860963 -0.197105 18 1 0 -0.598054 2.899005 1.090494 19 1 0 1.030673 -0.336482 1.986889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472535 0.000000 4 C 2.876357 2.526614 1.486666 0.000000 5 C 2.439476 2.832326 2.524925 1.473060 0.000000 6 C 1.457774 2.436305 2.872034 2.468498 1.347120 7 H 4.601909 3.452361 2.144163 2.774795 4.222564 8 H 1.088414 2.134098 3.469895 3.963294 3.394601 9 H 2.130520 1.090659 2.186806 3.498543 3.922887 10 C 3.673594 2.439817 1.343996 2.485680 3.779069 11 C 4.220576 3.781336 2.486657 1.344778 2.442626 12 H 3.442422 3.922100 3.497226 2.187509 1.089844 13 H 2.183324 3.392183 3.959894 3.470038 2.133861 14 H 4.882160 4.665916 3.487825 2.139575 2.705469 15 O 4.993633 4.190562 3.259545 3.473665 4.484323 16 S 5.298070 4.757606 3.716196 3.326594 4.147688 17 O 6.450558 5.939000 4.744054 4.094165 4.912083 18 H 4.041450 2.699422 2.137921 3.486576 4.662117 19 H 4.923919 4.224727 2.777177 2.144808 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.919631 0.000000 8 H 2.184057 5.561105 0.000000 9 H 3.440930 3.715321 2.494390 0.000000 10 C 4.215159 1.080804 4.571357 2.634529 0.000000 11 C 3.675669 2.704071 5.306744 4.658502 2.942193 12 H 2.129959 4.927534 4.305800 5.012598 4.657292 13 H 1.089302 6.003596 2.457784 4.305231 5.302203 14 H 4.047627 3.726502 5.940564 5.615117 4.022430 15 O 5.121227 2.832538 5.864394 4.554478 2.983460 16 S 5.025223 3.473325 6.239059 5.374899 3.760292 17 O 5.987527 4.144983 7.441847 6.609986 4.698446 18 H 4.873942 1.799546 4.761663 2.432724 1.080914 19 H 4.602404 2.094299 6.006916 4.928325 2.707707 11 12 13 14 15 11 C 0.000000 12 H 2.639060 0.000000 13 H 4.573882 2.492636 0.000000 14 H 1.080383 2.441919 4.768570 0.000000 15 O 3.460896 5.029372 6.047991 4.165070 0.000000 16 S 2.990100 4.395335 5.847054 3.356931 1.410391 17 O 3.307516 4.900851 6.759138 3.326049 2.610011 18 H 4.023060 5.612386 5.932946 5.103240 3.475477 19 H 1.080351 3.718701 5.562029 1.796271 3.286410 16 17 18 19 16 S 0.000000 17 O 1.410399 0.000000 18 H 4.511866 5.518373 0.000000 19 H 2.996610 3.143847 3.731575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970766 0.6010548 0.5403023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2701820218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120758710628E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095900 -0.000084397 -0.000015760 2 6 -0.000268107 -0.000051820 0.000109451 3 6 -0.000283931 0.000051808 0.000195689 4 6 -0.000167087 0.000073640 0.000165288 5 6 0.000015654 0.000030192 0.000008224 6 6 0.000046561 -0.000051347 -0.000091173 7 1 -0.000041035 0.000012747 0.000032650 8 1 -0.000005035 -0.000012824 -0.000005419 9 1 -0.000031961 -0.000010419 0.000014036 10 6 -0.000433784 0.000088710 0.000312463 11 6 -0.000224020 0.000149931 0.000298912 12 1 0.000010517 0.000008203 -0.000002592 13 1 0.000019881 -0.000002184 -0.000015267 14 1 -0.000012519 0.000015589 0.000026867 15 8 0.000794908 0.000120127 -0.000315764 16 16 0.000874061 0.000053058 -0.000645971 17 8 -0.000124042 -0.000408889 -0.000134551 18 1 -0.000045167 0.000002310 0.000031302 19 1 -0.000028994 0.000015565 0.000031614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874061 RMS 0.000225469 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 = 0.010256614 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.27189 # 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 -3.116360 0.229634 -0.611559 2 6 0 -2.350812 1.183396 -0.047330 3 6 0 -1.110516 0.864934 0.679852 4 6 0 -0.737404 -0.569706 0.793752 5 6 0 -1.621601 -1.547310 0.136107 6 6 0 -2.739182 -1.175400 -0.517622 7 1 0 0.567715 1.694925 1.724550 8 1 0 -4.031521 0.467569 -1.150571 9 1 0 -2.616765 2.239226 -0.110589 10 6 0 -0.360499 1.854349 1.194332 11 6 0 0.356467 -0.987137 1.455050 12 1 0 -1.330739 -2.594547 0.216551 13 1 0 -3.396370 -1.901570 -0.994404 14 1 0 0.638833 -2.026181 1.543657 15 8 0 1.794849 1.221959 -0.816774 16 16 0 2.178235 -0.134621 -0.785022 17 8 0 3.228820 -0.870745 -0.199386 18 1 0 -0.613411 2.901090 1.101208 19 1 0 1.021679 -0.330654 1.996944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468757 1.472599 0.000000 4 C 2.876330 2.526632 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473096 0.000000 6 C 1.457810 2.436375 2.872188 2.468538 1.347095 7 H 4.601835 3.452393 2.144000 2.774576 4.222362 8 H 1.088424 2.134088 3.469960 3.963273 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673651 2.439928 1.343933 2.485672 3.779088 11 C 4.220418 3.781232 2.486591 1.344663 2.442572 12 H 3.442413 3.922121 3.497307 2.187508 1.089852 13 H 2.183348 3.392219 3.960026 3.470081 2.133860 14 H 4.882124 4.665898 3.487825 2.139558 2.705564 15 O 5.014658 4.216638 3.287629 3.495163 4.499885 16 S 5.309944 4.774267 3.736422 3.344066 4.157273 17 O 6.453064 5.947681 4.755573 4.099742 4.908857 18 H 4.041658 2.699663 2.137893 3.486592 4.662202 19 H 4.923573 4.224346 2.776763 2.144573 3.453968 6 7 8 9 10 6 C 0.000000 7 H 4.919519 0.000000 8 H 2.184059 5.561087 0.000000 9 H 3.440979 3.715495 2.494367 0.000000 10 C 4.215246 1.080799 4.571448 2.634708 0.000000 11 C 3.675584 2.703834 5.306587 4.658406 2.942118 12 H 2.129953 4.927247 4.305787 5.012609 4.657263 13 H 1.089284 6.003454 2.457768 4.305242 5.302264 14 H 4.047676 3.726180 5.940527 5.615082 4.022339 15 O 5.137535 2.861448 5.884481 4.582125 3.014961 16 S 5.033459 3.498424 6.249586 5.392776 3.784048 17 O 5.984241 4.167214 7.443681 6.621983 4.717181 18 H 4.874145 1.799567 4.761934 2.433094 1.080880 19 H 4.602251 2.093622 6.006566 4.927905 2.707183 11 12 13 14 15 11 C 0.000000 12 H 2.638998 0.000000 13 H 4.573816 2.492681 0.000000 14 H 1.080368 2.442021 4.768663 0.000000 15 O 3.479977 5.040118 6.061084 4.178328 0.000000 16 S 3.010572 4.400828 5.851681 3.372017 1.410072 17 O 3.316793 4.892247 6.751873 3.328853 2.610910 18 H 4.022956 5.612415 5.933127 5.103124 3.506829 19 H 1.080336 3.718721 5.561933 1.796345 3.305361 16 17 18 19 16 S 0.000000 17 O 1.410169 0.000000 18 H 4.535051 5.539045 0.000000 19 H 3.019170 3.160227 3.730955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882462 0.5978994 0.5382054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9415069504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121831502242E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-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 -0.000087448 -0.000079289 -0.000015122 2 6 -0.000247412 -0.000050272 0.000098359 3 6 -0.000263619 0.000046546 0.000180858 4 6 -0.000156927 0.000066238 0.000156861 5 6 0.000013613 0.000027603 0.000011308 6 6 0.000043411 -0.000048389 -0.000081797 7 1 -0.000038244 0.000011634 0.000029732 8 1 -0.000004358 -0.000011996 -0.000005079 9 1 -0.000029396 -0.000009963 0.000012491 10 6 -0.000401132 0.000080066 0.000284791 11 6 -0.000212886 0.000137509 0.000282841 12 1 0.000009634 0.000007774 -0.000001920 13 1 0.000018666 -0.000001807 -0.000013626 14 1 -0.000012044 0.000014406 0.000025436 15 8 0.000749002 0.000114575 -0.000280493 16 16 0.000822987 0.000055124 -0.000611132 17 8 -0.000134402 -0.000375768 -0.000131726 18 1 -0.000041527 0.000002026 0.000028054 19 1 -0.000027917 0.000013981 0.000030165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822987 RMS 0.000211235 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 = 0.011213069 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.54124 # 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 -3.119305 0.227030 -0.612227 2 6 0 -2.358262 1.182136 -0.044220 3 6 0 -1.118631 0.866270 0.685346 4 6 0 -0.742134 -0.567587 0.798707 5 6 0 -1.621268 -1.546677 0.136428 6 6 0 -2.737896 -1.177019 -0.520150 7 1 0 0.554628 1.699166 1.735386 8 1 0 -4.033922 0.463080 -1.153009 9 1 0 -2.627529 2.237203 -0.105962 10 6 0 -0.372699 1.856964 1.203145 11 6 0 0.349871 -0.983003 1.464130 12 1 0 -1.327315 -2.593146 0.215733 13 1 0 -3.391214 -1.904249 -1.000582 14 1 0 0.634539 -2.021386 1.552950 15 8 0 1.812069 1.225036 -0.823166 16 16 0 2.187199 -0.133567 -0.792510 17 8 0 3.226921 -0.880510 -0.201733 18 1 0 -0.628501 2.903097 1.111474 19 1 0 1.012467 -0.324973 2.007327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526644 1.486792 0.000000 5 C 2.439393 2.832351 2.525127 1.473128 0.000000 6 C 1.457843 2.436441 2.872329 2.468574 1.347071 7 H 4.601767 3.452426 2.143851 2.774370 4.222166 8 H 1.088434 2.134078 3.470019 3.963248 3.394506 9 H 2.130479 1.090634 2.186869 3.498570 3.922889 10 C 3.673705 2.440036 1.343877 2.485659 3.779098 11 C 4.220264 3.781128 2.486527 1.344557 2.442521 12 H 3.442404 3.922140 3.497377 2.187506 1.089860 13 H 2.183370 3.392254 3.960146 3.470119 2.133860 14 H 4.882082 4.665873 3.487823 2.139543 2.705651 15 O 5.035768 4.242671 3.315618 3.516806 4.515641 16 S 5.321797 4.790848 3.756627 3.361747 4.167040 17 O 6.455210 5.955971 4.766757 4.105143 4.905412 18 H 4.041854 2.699890 2.137867 3.486601 4.662272 19 H 4.923242 4.223984 2.776378 2.144353 3.453894 6 7 8 9 10 6 C 0.000000 7 H 4.919411 0.000000 8 H 2.184060 5.561072 0.000000 9 H 3.441024 3.715666 2.494346 0.000000 10 C 4.215324 1.080794 4.571535 2.634882 0.000000 11 C 3.675502 2.703615 5.306431 4.658308 2.942046 12 H 2.129948 4.926966 4.305774 5.012616 4.657226 13 H 1.089266 6.003315 2.457754 4.305251 5.302317 14 H 4.047718 3.725879 5.940481 5.615039 4.022250 15 O 5.154015 2.890007 5.904657 4.609652 3.046059 16 S 5.041779 3.523415 6.260055 5.410500 3.807614 17 O 5.980665 4.189070 7.445132 6.633543 4.735473 18 H 4.874330 1.799586 4.762190 2.433450 1.080848 19 H 4.602103 2.093013 6.006229 4.927505 2.706703 11 12 13 14 15 11 C 0.000000 12 H 2.638940 0.000000 13 H 4.573752 2.492725 0.000000 14 H 1.080354 2.442116 4.768745 0.000000 15 O 3.499311 5.051095 6.074376 4.191869 0.000000 16 S 3.031458 4.406574 5.856389 3.387595 1.409775 17 O 3.326112 4.883489 6.744324 3.331810 2.611764 18 H 4.022854 5.612430 5.933290 5.103010 3.537669 19 H 1.080324 3.718736 5.561837 1.796415 3.324692 16 17 18 19 16 S 0.000000 17 O 1.409951 0.000000 18 H 4.557922 5.559179 0.000000 19 H 3.042321 3.176849 3.730384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794769 0.5947772 0.5361185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6163964426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833416910E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=6.24D-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=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-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 -0.000079410 -0.000074427 -0.000014754 2 6 -0.000228072 -0.000048822 0.000088275 3 6 -0.000244564 0.000041330 0.000166888 4 6 -0.000147808 0.000058878 0.000149755 5 6 0.000011317 0.000024949 0.000014357 6 6 0.000040573 -0.000045717 -0.000073504 7 1 -0.000035477 0.000010595 0.000026909 8 1 -0.000003709 -0.000011204 -0.000004787 9 1 -0.000027006 -0.000009521 0.000011109 10 6 -0.000369664 0.000072081 0.000258260 11 6 -0.000203951 0.000125403 0.000269646 12 1 0.000008771 0.000007319 -0.000001276 13 1 0.000017573 -0.000001448 -0.000012177 14 1 -0.000011776 0.000013221 0.000024343 15 8 0.000705475 0.000109572 -0.000247453 16 16 0.000776929 0.000057947 -0.000579531 17 8 -0.000144146 -0.000344430 -0.000129960 18 1 -0.000038032 0.000001811 0.000024978 19 1 -0.000027022 0.000012462 0.000028922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776929 RMS 0.000198176 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 = 0.012304163 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.81059 # 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 -3.122181 0.224405 -0.612928 2 6 0 -2.365597 1.180830 -0.041222 3 6 0 -1.126679 0.867528 0.690765 4 6 0 -0.746926 -0.565552 0.803771 5 6 0 -1.620989 -1.546091 0.136876 6 6 0 -2.736621 -1.178655 -0.522593 7 1 0 0.541719 1.703309 1.745956 8 1 0 -4.036225 0.458590 -1.155504 9 1 0 -2.638110 2.235133 -0.101544 10 6 0 -0.384697 1.859492 1.211667 11 6 0 0.343107 -0.978998 1.473440 12 1 0 -1.323998 -2.591790 0.215115 13 1 0 -3.386085 -1.906921 -1.006625 14 1 0 0.630021 -2.016728 1.562511 15 8 0 1.829394 1.228241 -0.829187 16 16 0 2.196204 -0.132380 -0.800155 17 8 0 3.224703 -0.890248 -0.204164 18 1 0 -0.643260 2.905021 1.121229 19 1 0 1.002996 -0.319471 2.018096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525211 1.473157 0.000000 6 C 1.457874 2.436503 2.872458 2.468607 1.347050 7 H 4.601701 3.452460 2.143714 2.774176 4.221972 8 H 1.088442 2.134070 3.470071 3.963220 3.394460 9 H 2.130462 1.090622 2.186898 3.498573 3.922886 10 C 3.673755 2.440139 1.343827 2.485645 3.779099 11 C 4.220111 3.781023 2.486465 1.344458 2.442472 12 H 3.442393 3.922155 3.497436 2.187503 1.089868 13 H 2.183390 3.392287 3.960254 3.470154 2.133860 14 H 4.882031 4.665840 3.487816 2.139528 2.705731 15 O 5.056932 4.268617 3.343462 3.538597 4.531593 16 S 5.333627 4.807342 3.776799 3.379679 4.177029 17 O 6.456971 5.963839 4.777572 4.110376 4.901751 18 H 4.042036 2.700106 2.137843 3.486603 4.662328 19 H 4.922923 4.223638 2.776020 2.144147 3.453821 6 7 8 9 10 6 C 0.000000 7 H 4.919303 0.000000 8 H 2.184060 5.561058 0.000000 9 H 3.441066 3.715832 2.494326 0.000000 10 C 4.215393 1.080789 4.571617 2.635052 0.000000 11 C 3.675423 2.703420 5.306275 4.658204 2.941981 12 H 2.129945 4.926688 4.305762 5.012619 4.657179 13 H 1.089249 6.003175 2.457740 4.305259 5.302360 14 H 4.047752 3.725604 5.940425 5.614987 4.022167 15 O 5.170652 2.918074 5.924891 4.637014 3.076648 16 S 5.050198 3.548205 6.270462 5.428054 3.830931 17 O 5.976785 4.210452 7.446172 6.644631 4.753254 18 H 4.874497 1.799603 4.762431 2.433794 1.080816 19 H 4.601959 2.092481 6.005902 4.927122 2.706271 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.573690 2.492769 0.000000 14 H 1.080341 2.442205 4.768818 0.000000 15 O 3.518955 5.062320 6.087853 4.205775 0.000000 16 S 3.052862 4.412629 5.861193 3.403805 1.409497 17 O 3.335540 4.874599 6.736474 3.335037 2.612573 18 H 4.022757 5.612431 5.933434 5.102899 3.567875 19 H 1.080314 3.718747 5.561742 1.796482 3.344453 16 17 18 19 16 S 0.000000 17 O 1.409745 0.000000 18 H 4.580401 5.578698 0.000000 19 H 3.066152 3.193776 3.729862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707555 0.5916889 0.5340436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2948327017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770083946E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071894 -0.000069856 -0.000014517 2 6 -0.000210059 -0.000047463 0.000079109 3 6 -0.000226759 0.000036185 0.000153762 4 6 -0.000139602 0.000051599 0.000143772 5 6 0.000008908 0.000022280 0.000017284 6 6 0.000037989 -0.000043324 -0.000066144 7 1 -0.000032757 0.000009635 0.000024207 8 1 -0.000003096 -0.000010449 -0.000004534 9 1 -0.000024782 -0.000009087 0.000009868 10 6 -0.000339447 0.000064768 0.000232887 11 6 -0.000196967 0.000113719 0.000258879 12 1 0.000007933 0.000006848 -0.000000666 13 1 0.000016583 -0.000001111 -0.000010893 14 1 -0.000011690 0.000012040 0.000023535 15 8 0.000664519 0.000105078 -0.000216654 16 16 0.000735416 0.000061338 -0.000550624 17 8 -0.000153302 -0.000314869 -0.000129202 18 1 -0.000034692 0.000001660 0.000022070 19 1 -0.000026301 0.000011008 0.000027863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735416 RMS 0.000186240 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 = 0.013529144 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.07993 # 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 -3.124979 0.221760 -0.613664 2 6 0 -2.372803 1.179477 -0.038338 3 6 0 -1.134639 0.868695 0.696097 4 6 0 -0.751791 -0.563617 0.808960 5 6 0 -1.620777 -1.545564 0.137459 6 6 0 -2.735357 -1.180311 -0.524953 7 1 0 0.529054 1.707340 1.756178 8 1 0 -4.038421 0.454106 -1.158058 9 1 0 -2.648487 2.233017 -0.097334 10 6 0 -0.396444 1.861923 1.219847 11 6 0 0.336130 -0.975149 1.483042 12 1 0 -1.320811 -2.590495 0.214708 13 1 0 -3.380986 -1.909584 -1.012547 14 1 0 0.625208 -2.012239 1.572428 15 8 0 1.846806 1.231584 -0.834810 16 16 0 2.205258 -0.131039 -0.807968 17 8 0 3.222153 -0.899949 -0.206697 18 1 0 -0.657616 2.906857 1.130407 19 1 0 0.993224 -0.314179 2.029308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526652 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457902 2.436562 2.872575 2.468637 1.347030 7 H 4.601637 3.452492 2.143589 2.773993 4.221778 8 H 1.088450 2.134062 3.470118 3.963187 3.394414 9 H 2.130445 1.090610 2.186925 3.498569 3.922880 10 C 3.673799 2.440237 1.343781 2.485628 3.779091 11 C 4.219958 3.780916 2.486404 1.344365 2.442427 12 H 3.442383 3.922168 3.497484 2.187499 1.089875 13 H 2.183409 3.392317 3.960350 3.470184 2.133860 14 H 4.881972 4.665799 3.487807 2.139513 2.705803 15 O 5.078119 4.294436 3.371109 3.560539 4.547745 16 S 5.345432 4.823735 3.796918 3.397899 4.187273 17 O 6.458323 5.971255 4.787982 4.115448 4.897880 18 H 4.042203 2.700309 2.137821 3.486601 4.662368 19 H 4.922614 4.223304 2.775688 2.143956 3.453752 6 7 8 9 10 6 C 0.000000 7 H 4.919194 0.000000 8 H 2.184059 5.561043 0.000000 9 H 3.441106 3.715994 2.494308 0.000000 10 C 4.215451 1.080784 4.571693 2.635218 0.000000 11 C 3.675346 2.703253 5.306116 4.658096 2.941924 12 H 2.129943 4.926411 4.305750 5.012620 4.657122 13 H 1.089231 6.003032 2.457728 4.305266 5.302390 14 H 4.047778 3.725356 5.940357 5.614924 4.022091 15 O 5.187433 2.945510 5.945154 4.664161 3.106624 16 S 5.058729 3.572694 6.280802 5.445419 3.853931 17 O 5.972589 4.231266 7.446777 6.655212 4.770452 18 H 4.874645 1.799615 4.762656 2.434127 1.080785 19 H 4.601820 2.092031 6.005582 4.926750 2.705887 11 12 13 14 15 11 C 0.000000 12 H 2.638838 0.000000 13 H 4.573629 2.492812 0.000000 14 H 1.080329 2.442289 4.768880 0.000000 15 O 3.538962 5.073812 6.101503 4.220128 0.000000 16 S 3.074880 4.419044 5.866105 3.420783 1.409237 17 O 3.345146 4.865598 6.728313 3.338652 2.613338 18 H 4.022668 5.612416 5.933557 5.102795 3.597325 19 H 1.080306 3.718756 5.561646 1.796547 3.364693 16 17 18 19 16 S 0.000000 17 O 1.409548 0.000000 18 H 4.602407 5.597519 0.000000 19 H 3.090744 3.211070 3.729392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620723 0.5886358 0.5319825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9768389404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000479 0.000095 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647002687E-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=6.28D-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=5.44D-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 -0.000064930 -0.000065610 -0.000014365 2 6 -0.000193371 -0.000046185 0.000070849 3 6 -0.000210150 0.000031179 0.000141390 4 6 -0.000132137 0.000044483 0.000138760 5 6 0.000006439 0.000019614 0.000020043 6 6 0.000035628 -0.000041207 -0.000059597 7 1 -0.000030102 0.000008752 0.000021642 8 1 -0.000002541 -0.000009742 -0.000004297 9 1 -0.000022730 -0.000008666 0.000008765 10 6 -0.000310601 0.000058111 0.000208768 11 6 -0.000191708 0.000102553 0.000250111 12 1 0.000007139 0.000006366 -0.000000109 13 1 0.000015691 -0.000000802 -0.000009753 14 1 -0.000011751 0.000010880 0.000022951 15 8 0.000626240 0.000101012 -0.000188150 16 16 0.000698060 0.000065118 -0.000523950 17 8 -0.000161920 -0.000287052 -0.000129336 18 1 -0.000031515 0.000001569 0.000019328 19 1 -0.000025744 0.000009626 0.000026950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698060 RMS 0.000175378 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 = 0.014896935 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.34927 # 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 -3.127691 0.219098 -0.614437 2 6 0 -2.379864 1.178074 -0.035569 3 6 0 -1.142491 0.869765 0.701329 4 6 0 -0.756741 -0.561799 0.814292 5 6 0 -1.620643 -1.545107 0.138185 6 6 0 -2.734107 -1.181987 -0.527234 7 1 0 0.516700 1.711245 1.765975 8 1 0 -4.040503 0.449638 -1.160668 9 1 0 -2.658638 2.230856 -0.093330 10 6 0 -0.407887 1.864249 1.227634 11 6 0 0.328900 -0.971486 1.492985 12 1 0 -1.317773 -2.589274 0.214521 13 1 0 -3.375917 -1.912235 -1.018358 14 1 0 0.620037 -2.007953 1.582778 15 8 0 1.864282 1.235074 -0.840010 16 16 0 2.214363 -0.129524 -0.815951 17 8 0 3.219259 -0.909599 -0.209351 18 1 0 -0.671499 2.908602 1.138942 19 1 0 0.983112 -0.309128 2.041015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346836 0.000000 3 C 2.468933 1.472808 0.000000 4 C 2.876191 2.526648 1.486923 0.000000 5 C 2.439273 2.832369 2.525345 1.473208 0.000000 6 C 1.457928 2.436618 2.872681 2.468664 1.347012 7 H 4.601571 3.452523 2.143473 2.773822 4.221583 8 H 1.088458 2.134054 3.470160 3.963150 3.394369 9 H 2.130430 1.090597 2.186950 3.498558 3.922872 10 C 3.673838 2.440330 1.343740 2.485611 3.779071 11 C 4.219804 3.780805 2.486346 1.344278 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089882 13 H 2.183426 3.392345 3.960434 3.470211 2.133861 14 H 4.881903 4.665749 3.487795 2.139497 2.705868 15 O 5.099303 4.320087 3.398508 3.582629 4.564096 16 S 5.357209 4.840013 3.816960 3.416432 4.197799 17 O 6.459244 5.978190 4.797951 4.120362 4.893803 18 H 4.042357 2.700502 2.137801 3.486595 4.662393 19 H 4.922311 4.222981 2.775380 2.143777 3.453685 6 7 8 9 10 6 C 0.000000 7 H 4.919080 0.000000 8 H 2.184058 5.561024 0.000000 9 H 3.441143 3.716152 2.494293 0.000000 10 C 4.215497 1.080779 4.571762 2.635380 0.000000 11 C 3.675270 2.703117 5.305954 4.657979 2.941880 12 H 2.129944 4.926131 4.305739 5.012618 4.657054 13 H 1.089213 6.002882 2.457716 4.305272 5.302406 14 H 4.047795 3.725141 5.940275 5.614850 4.022026 15 O 5.204344 2.972183 5.965418 4.691047 3.135883 16 S 5.067385 3.596781 6.291073 5.462573 3.876540 17 O 5.968066 4.251419 7.446924 6.665253 4.786998 18 H 4.874773 1.799625 4.762866 2.434452 1.080755 19 H 4.601684 2.091673 6.005264 4.926386 2.705555 11 12 13 14 15 11 C 0.000000 12 H 2.638795 0.000000 13 H 4.573568 2.492856 0.000000 14 H 1.080317 2.442369 4.768932 0.000000 15 O 3.559378 5.085582 6.115312 4.235005 0.000000 16 S 3.097589 4.425859 5.871137 3.438644 1.408993 17 O 3.354989 4.856504 6.719830 3.342763 2.614062 18 H 4.022589 5.612384 5.933657 5.102701 3.625897 19 H 1.080299 3.718765 5.561550 1.796611 3.385457 16 17 18 19 16 S 0.000000 17 O 1.409361 0.000000 18 H 4.623853 5.615564 0.000000 19 H 3.116166 3.228787 3.728975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534214 0.5856199 0.5299376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6625005142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469519716E-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=5.31D-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 -0.000058581 -0.000061711 -0.000014200 2 6 -0.000177949 -0.000044980 0.000063383 3 6 -0.000194716 0.000026336 0.000129817 4 6 -0.000125299 0.000037581 0.000134571 5 6 0.000004010 0.000016997 0.000022582 6 6 0.000033466 -0.000039349 -0.000053750 7 1 -0.000027539 0.000007949 0.000019239 8 1 -0.000002043 -0.000009085 -0.000004076 9 1 -0.000020836 -0.000008254 0.000007782 10 6 -0.000283227 0.000052094 0.000185950 11 6 -0.000187903 0.000092005 0.000242882 12 1 0.000006393 0.000005887 0.000000397 13 1 0.000014883 -0.000000520 -0.000008742 14 1 -0.000011928 0.000009758 0.000022544 15 8 0.000590777 0.000097326 -0.000161989 16 16 0.000664302 0.000069098 -0.000499037 17 8 -0.000169969 -0.000260972 -0.000130271 18 1 -0.000028513 0.000001518 0.000016761 19 1 -0.000025328 0.000008322 0.000026156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664302 RMS 0.000165527 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 = 0.016402774 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.61860 # 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 -3.130313 0.216422 -0.615245 2 6 0 -2.386766 1.176620 -0.032918 3 6 0 -1.150213 0.870730 0.706444 4 6 0 -0.761781 -0.560113 0.819775 5 6 0 -1.620597 -1.544728 0.139058 6 6 0 -2.732873 -1.183686 -0.529437 7 1 0 0.504720 1.715012 1.775277 8 1 0 -4.042467 0.445192 -1.163326 9 1 0 -2.668544 2.228651 -0.089530 10 6 0 -0.418976 1.866460 1.234981 11 6 0 0.321384 -0.968033 1.503311 12 1 0 -1.314901 -2.588140 0.214561 13 1 0 -3.370882 -1.914871 -1.024067 14 1 0 0.614450 -2.003899 1.593624 15 8 0 1.881805 1.238719 -0.844769 16 16 0 2.223518 -0.127818 -0.824101 17 8 0 3.216012 -0.919187 -0.212145 18 1 0 -0.684842 2.910252 1.146776 19 1 0 0.972627 -0.304345 2.053254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526639 1.486955 0.000000 5 C 2.439234 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872776 2.468687 1.346995 7 H 4.601503 3.452553 2.143366 2.773662 4.221385 8 H 1.088464 2.134047 3.470196 3.963109 3.394325 9 H 2.130416 1.090584 2.186974 3.498541 3.922861 10 C 3.673869 2.440419 1.343703 2.485592 3.779040 11 C 4.219648 3.780689 2.486291 1.344198 2.442346 12 H 3.442363 3.922187 3.497549 2.187491 1.089889 13 H 2.183441 3.392370 3.960507 3.470235 2.133862 14 H 4.881821 4.665687 3.487781 2.139479 2.705926 15 O 5.120459 4.345533 3.425611 3.604865 4.580645 16 S 5.368950 4.856155 3.836890 3.435290 4.208625 17 O 6.459717 5.984618 4.807445 4.125122 4.889523 18 H 4.042495 2.700685 2.137782 3.486586 4.662401 19 H 4.922012 4.222664 2.775094 2.143609 3.453622 6 7 8 9 10 6 C 0.000000 7 H 4.918959 0.000000 8 H 2.184055 5.561002 0.000000 9 H 3.441177 3.716307 2.494280 0.000000 10 C 4.215529 1.080773 4.571824 2.635540 0.000000 11 C 3.675195 2.703018 5.305785 4.657854 2.941850 12 H 2.129945 4.925847 4.305728 5.012613 4.656973 13 H 1.089195 6.002722 2.457705 4.305277 5.302406 14 H 4.047803 3.724961 5.940177 5.614761 4.021973 15 O 5.221372 2.997975 5.985663 4.717629 3.164334 16 S 5.076169 3.620366 6.301268 5.479490 3.898683 17 O 5.963209 4.270826 7.446597 6.674723 4.802826 18 H 4.874879 1.799631 4.763060 2.434770 1.080725 19 H 4.601550 2.091413 6.004945 4.926024 2.705277 11 12 13 14 15 11 C 0.000000 12 H 2.638759 0.000000 13 H 4.573508 2.492900 0.000000 14 H 1.080307 2.442447 4.768974 0.000000 15 O 3.580244 5.097642 6.129274 4.250473 0.000000 16 S 3.121045 4.433103 5.876296 3.457480 1.408766 17 O 3.365122 4.847334 6.711020 3.347466 2.614743 18 H 4.022524 5.612335 5.933732 5.102618 3.653485 19 H 1.080294 3.718776 5.561454 1.796673 3.406786 16 17 18 19 16 S 0.000000 17 O 1.409184 0.000000 18 H 4.644651 5.632756 0.000000 19 H 3.142461 3.246974 3.728611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448013 0.5826435 0.5279112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3519553046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242755290E-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 -0.000052839 -0.000058175 -0.000014015 2 6 -0.000163776 -0.000043836 0.000056692 3 6 -0.000180388 0.000021722 0.000119012 4 6 -0.000118946 0.000030964 0.000131054 5 6 0.000001683 0.000014459 0.000024889 6 6 0.000031491 -0.000037739 -0.000048513 7 1 -0.000025091 0.000007217 0.000017004 8 1 -0.000001610 -0.000008479 -0.000003863 9 1 -0.000019103 -0.000007853 0.000006912 10 6 -0.000257432 0.000046674 0.000164524 11 6 -0.000185247 0.000082178 0.000236766 12 1 0.000005700 0.000005415 0.000000852 13 1 0.000014147 -0.000000271 -0.000007842 14 1 -0.000012198 0.000008691 0.000022258 15 8 0.000558179 0.000093834 -0.000138200 16 16 0.000633633 0.000073182 -0.000475406 17 8 -0.000177479 -0.000236574 -0.000131905 18 1 -0.000025692 0.000001496 0.000014367 19 1 -0.000025034 0.000007095 0.000025416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633633 RMS 0.000156609 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 = 0.018050905 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.88794 # 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 -3.132840 0.213732 -0.616085 2 6 0 -2.393497 1.175115 -0.030385 3 6 0 -1.157786 0.871583 0.711430 4 6 0 -0.766916 -0.558572 0.825414 5 6 0 -1.620644 -1.544437 0.140080 6 6 0 -2.731657 -1.185410 -0.531563 7 1 0 0.493169 1.718629 1.784022 8 1 0 -4.044315 0.440773 -1.166024 9 1 0 -2.678189 2.226404 -0.085932 10 6 0 -0.429665 1.868552 1.241844 11 6 0 0.313558 -0.964809 1.514044 12 1 0 -1.312206 -2.587103 0.214827 13 1 0 -3.365886 -1.917491 -1.029677 14 1 0 0.608406 -2.000101 1.605012 15 8 0 1.899359 1.242526 -0.849077 16 16 0 2.232716 -0.125910 -0.832403 17 8 0 3.212404 -0.928699 -0.215098 18 1 0 -0.697586 2.911807 1.153856 19 1 0 0.961747 -0.299851 2.066049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468988 1.472889 0.000000 4 C 2.876103 2.526624 1.486982 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457975 2.436721 2.872859 2.468708 1.346979 7 H 4.601431 3.452582 2.143267 2.773515 4.221179 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090570 2.186996 3.498515 3.922847 10 C 3.673892 2.440504 1.343669 2.485574 3.778996 11 C 4.219486 3.780567 2.486238 1.344122 2.442312 12 H 3.442354 3.922194 3.497566 2.187486 1.089896 13 H 2.183455 3.392394 3.960567 3.470255 2.133863 14 H 4.881726 4.665613 3.487764 2.139461 2.705979 15 O 5.141569 4.370745 3.452379 3.627244 4.597393 16 S 5.380645 4.872140 3.856672 3.454467 4.219754 17 O 6.459726 5.990516 4.816434 4.129728 4.885043 18 H 4.042618 2.700859 2.137765 3.486576 4.662391 19 H 4.921713 4.222349 2.774829 2.143452 3.453563 6 7 8 9 10 6 C 0.000000 7 H 4.918829 0.000000 8 H 2.184052 5.560975 0.000000 9 H 3.441210 3.716460 2.494269 0.000000 10 C 4.215545 1.080767 4.571878 2.635699 0.000000 11 C 3.675120 2.702959 5.305608 4.657716 2.941837 12 H 2.129949 4.925554 4.305718 5.012606 4.656877 13 H 1.089177 6.002548 2.457695 4.305281 5.302388 14 H 4.047801 3.724820 5.940061 5.614655 4.021935 15 O 5.238511 3.022789 6.005874 4.743875 3.191898 16 S 5.085080 3.643353 6.311382 5.496143 3.920287 17 O 5.958013 4.289414 7.445783 6.683596 4.817880 18 H 4.874964 1.799633 4.763239 2.435085 1.080697 19 H 4.601417 2.091260 6.004621 4.925660 2.705054 11 12 13 14 15 11 C 0.000000 12 H 2.638733 0.000000 13 H 4.573448 2.492945 0.000000 14 H 1.080297 2.442526 4.769005 0.000000 15 O 3.601588 5.110000 6.143381 4.266585 0.000000 16 S 3.145271 4.440792 5.881584 3.477350 1.408553 17 O 3.375581 4.838102 6.701877 3.352836 2.615385 18 H 4.022474 5.612267 5.933781 5.102548 3.679995 19 H 1.080290 3.718791 5.561357 1.796734 3.428703 16 17 18 19 16 S 0.000000 17 O 1.409015 0.000000 18 H 4.664721 5.649031 0.000000 19 H 3.169643 3.265661 3.728302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362153 0.5797097 0.5259057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0454000649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971493336E-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=1.87D-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 -0.000047690 -0.000055006 -0.000013776 2 6 -0.000150793 -0.000042744 0.000050703 3 6 -0.000167101 0.000017387 0.000108977 4 6 -0.000112948 0.000024716 0.000128047 5 6 -0.000000494 0.000012029 0.000026944 6 6 0.000029688 -0.000036354 -0.000043790 7 1 -0.000022773 0.000006553 0.000014940 8 1 -0.000001237 -0.000007927 -0.000003660 9 1 -0.000017519 -0.000007464 0.000006141 10 6 -0.000233307 0.000041802 0.000144534 11 6 -0.000183415 0.000073149 0.000231305 12 1 0.000005066 0.000004957 0.000001252 13 1 0.000013475 -0.000000056 -0.000007034 14 1 -0.000012522 0.000007699 0.000022036 15 8 0.000528423 0.000090454 -0.000116764 16 16 0.000605435 0.000077198 -0.000452601 17 8 -0.000184397 -0.000213829 -0.000134108 18 1 -0.000023062 0.000001481 0.000012154 19 1 -0.000024829 0.000005956 0.000024700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605435 RMS 0.000148522 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 = 0.019824439 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.15727 # 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 -3.135272 0.211028 -0.616951 2 6 0 -2.400048 1.173559 -0.027972 3 6 0 -1.165194 0.872321 0.716272 4 6 0 -0.772145 -0.557183 0.831207 5 6 0 -1.620789 -1.544241 0.141251 6 6 0 -2.730462 -1.187162 -0.533609 7 1 0 0.482093 1.722092 1.792162 8 1 0 -4.046048 0.436385 -1.168747 9 1 0 -2.687560 2.224118 -0.082534 10 6 0 -0.439920 1.870520 1.248192 11 6 0 0.305409 -0.961827 1.525192 12 1 0 -1.309695 -2.586173 0.215320 13 1 0 -3.360934 -1.920096 -1.035186 14 1 0 0.601877 -1.996577 1.616963 15 8 0 1.916935 1.246497 -0.852933 16 16 0 2.241945 -0.123790 -0.840834 17 8 0 3.208430 -0.938126 -0.218229 18 1 0 -0.709684 2.913267 1.160147 19 1 0 0.950464 -0.295660 2.079400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439159 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872932 2.468725 1.346965 7 H 4.601354 3.452610 2.143176 2.773380 4.220966 8 H 1.088475 2.134035 3.470253 3.963008 3.394238 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673907 2.440585 1.343638 2.485557 3.778937 11 C 4.219319 3.780436 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497572 2.187482 1.089902 13 H 2.183468 3.392415 3.960615 3.470272 2.133864 14 H 4.881615 4.665525 3.487744 2.139440 2.706026 15 O 5.162623 4.395705 3.478783 3.649759 4.614338 16 S 5.392280 4.887940 3.876262 3.473944 4.231181 17 O 6.459263 5.995869 4.824893 4.134176 4.880365 18 H 4.042727 2.701026 2.137750 3.486563 4.662364 19 H 4.921410 4.222033 2.774583 2.143306 3.453508 6 7 8 9 10 6 C 0.000000 7 H 4.918686 0.000000 8 H 2.184049 5.560943 0.000000 9 H 3.441241 3.716613 2.494261 0.000000 10 C 4.215545 1.080760 4.571925 2.635858 0.000000 11 C 3.675045 2.702945 5.305420 4.657563 2.941842 12 H 2.129954 4.925249 4.305708 5.012597 4.656763 13 H 1.089159 6.002356 2.457686 4.305286 5.302349 14 H 4.047789 3.724720 5.939923 5.614530 4.021911 15 O 5.255755 3.046553 6.026042 4.769762 3.218523 16 S 5.094112 3.665655 6.321406 5.512505 3.941282 17 O 5.952472 4.307127 7.444475 6.691853 4.832115 18 H 4.875025 1.799632 4.763404 2.435400 1.080669 19 H 4.601284 2.091220 6.004289 4.925288 2.704887 11 12 13 14 15 11 C 0.000000 12 H 2.638717 0.000000 13 H 4.573389 2.492992 0.000000 14 H 1.080288 2.442608 4.769027 0.000000 15 O 3.623422 5.122662 6.157632 4.283374 0.000000 16 S 3.170261 4.448925 5.886998 3.498273 1.408356 17 O 3.386385 4.828817 6.692401 3.358923 2.615987 18 H 4.022440 5.612178 5.933802 5.102493 3.705366 19 H 1.080287 3.718812 5.561258 1.796796 3.451216 16 17 18 19 16 S 0.000000 17 O 1.408855 0.000000 18 H 4.683989 5.664341 0.000000 19 H 3.197692 3.284855 3.728047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276714 0.5768216 0.5239234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7430724282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 0.000058 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660053080E-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=4.51D-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 -0.000043107 -0.000052183 -0.000013469 2 6 -0.000138926 -0.000041697 0.000045353 3 6 -0.000154776 0.000013389 0.000099688 4 6 -0.000107181 0.000018905 0.000125369 5 6 -0.000002465 0.000009732 0.000028742 6 6 0.000028038 -0.000035177 -0.000039487 7 1 -0.000020601 0.000005955 0.000013044 8 1 -0.000000925 -0.000007429 -0.000003460 9 1 -0.000016079 -0.000007092 0.000005459 10 6 -0.000210918 0.000037420 0.000126005 11 6 -0.000182046 0.000064983 0.000226057 12 1 0.000004489 0.000004520 0.000001603 13 1 0.000012855 0.000000123 -0.000006305 14 1 -0.000012865 0.000006800 0.000021828 15 8 0.000501420 0.000087078 -0.000097608 16 16 0.000579052 0.000080994 -0.000430161 17 8 -0.000190665 -0.000192687 -0.000136746 18 1 -0.000020628 0.000001454 0.000010123 19 1 -0.000024672 0.000004911 0.000023965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579052 RMS 0.000141145 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 = 0.021707178 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.42659 # 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 -3.137608 0.208311 -0.617837 2 6 0 -2.406414 1.171951 -0.025678 3 6 0 -1.172422 0.872944 0.720958 4 6 0 -0.777463 -0.555951 0.837146 5 6 0 -1.621032 -1.544144 0.142570 6 6 0 -2.729290 -1.188944 -0.535573 7 1 0 0.471524 1.725396 1.799665 8 1 0 -4.047672 0.432026 -1.171482 9 1 0 -2.696652 2.221793 -0.079330 10 6 0 -0.449713 1.872365 1.254001 11 6 0 0.296940 -0.959092 1.536743 12 1 0 -1.307369 -2.585355 0.216035 13 1 0 -3.356030 -1.922688 -1.040591 14 1 0 0.594856 -1.993331 1.629474 15 8 0 1.934534 1.250635 -0.856341 16 16 0 2.251187 -0.121455 -0.849364 17 8 0 3.204086 -0.947460 -0.221554 18 1 0 -0.721106 2.914633 1.165626 19 1 0 0.938782 -0.291775 2.093288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472959 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439123 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872993 2.468738 1.346953 7 H 4.601272 3.452638 2.143092 2.773257 4.220740 8 H 1.088479 2.134030 3.470274 3.962948 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673913 2.440663 1.343610 2.485540 3.778863 11 C 4.219143 3.780295 2.486139 1.343986 2.442258 12 H 3.442337 3.922203 3.497568 2.187477 1.089909 13 H 2.183480 3.392434 3.960651 3.470285 2.133866 14 H 4.881488 4.665422 3.487722 2.139416 2.706069 15 O 5.183624 4.420410 3.504811 3.672408 4.631486 16 S 5.403839 4.903530 3.895618 3.493683 4.242883 17 O 6.458323 6.000666 4.832807 4.138461 4.875488 18 H 4.042821 2.701187 2.137735 3.486550 4.662318 19 H 4.921102 4.221711 2.774354 2.143170 3.453459 6 7 8 9 10 6 C 0.000000 7 H 4.918529 0.000000 8 H 2.184045 5.560904 0.000000 9 H 3.441271 3.716769 2.494257 0.000000 10 C 4.215526 1.080753 4.571964 2.636021 0.000000 11 C 3.674969 2.702977 5.305219 4.657393 2.941867 12 H 2.129962 4.924928 4.305700 5.012585 4.656631 13 H 1.089140 6.002145 2.457678 4.305290 5.302288 14 H 4.047767 3.724663 5.939762 5.614384 4.021904 15 O 5.273111 3.069228 6.046175 4.795287 3.244184 16 S 5.103250 3.687196 6.331330 5.528551 3.961606 17 O 5.946586 4.323931 7.442671 6.699485 4.845506 18 H 4.875062 1.799626 4.763555 2.435719 1.080642 19 H 4.601149 2.091297 6.003943 4.924903 2.704778 11 12 13 14 15 11 C 0.000000 12 H 2.638713 0.000000 13 H 4.573331 2.493040 0.000000 14 H 1.080280 2.442695 4.769039 0.000000 15 O 3.645746 5.135635 6.172034 4.300853 0.000000 16 S 3.195970 4.457488 5.892529 3.520226 1.408172 17 O 3.397535 4.819483 6.682591 3.365745 2.616551 18 H 4.022423 5.612067 5.933793 5.102453 3.729566 19 H 1.080285 3.718841 5.561158 1.796859 3.474315 16 17 18 19 16 S 0.000000 17 O 1.408704 0.000000 18 H 4.702397 5.678659 0.000000 19 H 3.226549 3.304546 3.727846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191821 0.5739826 0.5219663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4452308465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312169207E-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=5.40D-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=5.26D-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 -0.000039050 -0.000049690 -0.000013079 2 6 -0.000128102 -0.000040686 0.000040566 3 6 -0.000143317 0.000009778 0.000091110 4 6 -0.000101539 0.000013610 0.000122825 5 6 -0.000004195 0.000007589 0.000030274 6 6 0.000026521 -0.000034185 -0.000035519 7 1 -0.000018584 0.000005416 0.000011312 8 1 -0.000000670 -0.000006984 -0.000003262 9 1 -0.000014772 -0.000006739 0.000004856 10 6 -0.000190291 0.000033475 0.000108930 11 6 -0.000180759 0.000057722 0.000220613 12 1 0.000003972 0.000004107 0.000001907 13 1 0.000012275 0.000000266 -0.000005635 14 1 -0.000013190 0.000006011 0.000021583 15 8 0.000477032 0.000083568 -0.000080597 16 16 0.000553819 0.000084435 -0.000407633 17 8 -0.000196234 -0.000173056 -0.000139701 18 1 -0.000018393 0.000001399 0.000008274 19 1 -0.000024522 0.000003966 0.000023175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553819 RMS 0.000134342 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 115 Maximum DWI gradient std dev = 0.023687110 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.69592 # 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 -3.139855 0.205576 -0.618735 2 6 0 -2.412595 1.170292 -0.023501 3 6 0 -1.179463 0.873452 0.725479 4 6 0 -0.782860 -0.554876 0.843217 5 6 0 -1.621368 -1.544149 0.144031 6 6 0 -2.728143 -1.190760 -0.537451 7 1 0 0.461481 1.728547 1.806511 8 1 0 -4.049197 0.427691 -1.174213 9 1 0 -2.705467 2.219429 -0.076316 10 6 0 -0.459034 1.874089 1.259262 11 6 0 0.288164 -0.956598 1.548668 12 1 0 -1.305223 -2.584652 0.216968 13 1 0 -3.351179 -1.925275 -1.045881 14 1 0 0.587354 -1.990361 1.642520 15 8 0 1.952168 1.254939 -0.859314 16 16 0 2.260420 -0.118905 -0.857954 17 8 0 3.199371 -0.956700 -0.225093 18 1 0 -0.731841 2.915909 1.170292 19 1 0 0.926721 -0.288186 2.107668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436859 2.873042 2.468748 1.346941 7 H 4.601182 3.452666 2.143015 2.773146 4.220502 8 H 1.088483 2.134025 3.470289 3.962881 3.394153 9 H 2.130379 1.090528 2.187056 3.498389 3.922797 10 C 3.673909 2.440739 1.343583 2.485523 3.778771 11 C 4.218957 3.780142 2.486092 1.343925 2.442239 12 H 3.442331 3.922205 3.497553 2.187474 1.089915 13 H 2.183492 3.392452 3.960674 3.470294 2.133868 14 H 4.881342 4.665302 3.487697 2.139390 2.706109 15 O 5.204588 4.444873 3.530469 3.695189 4.648845 16 S 5.415301 4.918883 3.914694 3.513632 4.254830 17 O 6.456905 6.004906 4.840169 4.142574 4.870409 18 H 4.042902 2.701343 2.137722 3.486536 4.662252 19 H 4.920784 4.221382 2.774141 2.143042 3.453414 6 7 8 9 10 6 C 0.000000 7 H 4.918354 0.000000 8 H 2.184042 5.560860 0.000000 9 H 3.441300 3.716929 2.494256 0.000000 10 C 4.215487 1.080746 4.571995 2.636188 0.000000 11 C 3.674892 2.703059 5.305002 4.657204 2.941913 12 H 2.129972 4.924588 4.305693 5.012573 4.656477 13 H 1.089122 6.001910 2.457671 4.305295 5.302202 14 H 4.047734 3.724650 5.939577 5.614214 4.021913 15 O 5.290591 3.090805 6.066291 4.820465 3.268884 16 S 5.112471 3.707915 6.341141 5.544258 3.981213 17 O 5.940352 4.339817 7.440371 6.706493 4.858045 18 H 4.875073 1.799617 4.763695 2.436045 1.080616 19 H 4.601013 2.091496 6.003581 4.924500 2.704726 11 12 13 14 15 11 C 0.000000 12 H 2.638724 0.000000 13 H 4.573274 2.493090 0.000000 14 H 1.080272 2.442791 4.769043 0.000000 15 O 3.668540 5.148926 6.186603 4.319012 0.000000 16 S 3.222321 4.466450 5.898163 3.543144 1.408002 17 O 3.409011 4.810095 6.672446 3.373288 2.617079 18 H 4.022424 5.611931 5.933752 5.102428 3.752603 19 H 1.080283 3.718881 5.561057 1.796924 3.497965 16 17 18 19 16 S 0.000000 17 O 1.408560 0.000000 18 H 4.719905 5.691980 0.000000 19 H 3.256120 3.324699 3.727697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107636 0.5711958 0.5200357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1521325432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930906350E-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= 28 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 -0.000035487 -0.000047510 -0.000012583 2 6 -0.000118226 -0.000039698 0.000036269 3 6 -0.000132629 0.000006593 0.000083170 4 6 -0.000095936 0.000008894 0.000120228 5 6 -0.000005658 0.000005616 0.000031523 6 6 0.000025114 -0.000033352 -0.000031798 7 1 -0.000016729 0.000004930 0.000009734 8 1 -0.000000466 -0.000006591 -0.000003061 9 1 -0.000013584 -0.000006407 0.000004318 10 6 -0.000171426 0.000029923 0.000093291 11 6 -0.000179169 0.000051382 0.000214603 12 1 0.000003512 0.000003723 0.000002167 13 1 0.000011725 0.000000372 -0.000005014 14 1 -0.000013459 0.000005340 0.000021259 15 8 0.000455053 0.000079818 -0.000065546 16 16 0.000529106 0.000087380 -0.000384614 17 8 -0.000201048 -0.000154844 -0.000142854 18 1 -0.000016357 0.000001307 0.000006606 19 1 -0.000024337 0.000003125 0.000022302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529106 RMS 0.000127970 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 = 0.025754772 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.96525 # 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 -3.142017 0.202818 -0.619638 2 6 0 -2.418595 1.168579 -0.021438 3 6 0 -1.186313 0.873851 0.729828 4 6 0 -0.788325 -0.553951 0.849398 5 6 0 -1.621792 -1.544255 0.145631 6 6 0 -2.727021 -1.192617 -0.539236 7 1 0 0.451964 1.731551 1.812698 8 1 0 -4.050636 0.423371 -1.176926 9 1 0 -2.714013 2.217025 -0.073487 10 6 0 -0.467882 1.875697 1.263973 11 6 0 0.279109 -0.954332 1.560920 12 1 0 -1.303247 -2.584064 0.218112 13 1 0 -3.346384 -1.927864 -1.051043 14 1 0 0.579403 -1.987651 1.656051 15 8 0 1.969862 1.259410 -0.861868 16 16 0 2.269617 -0.116146 -0.866560 17 8 0 3.194283 -0.965852 -0.228866 18 1 0 -0.741899 2.917102 1.174155 19 1 0 0.914316 -0.284873 2.122476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526508 1.487048 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873081 2.468753 1.346931 7 H 4.601085 3.452695 2.142944 2.773046 4.220247 8 H 1.088486 2.134021 3.470301 3.962805 3.394112 9 H 2.130375 1.090514 2.187075 3.498328 3.922778 10 C 3.673896 2.440815 1.343559 2.485507 3.778660 11 C 4.218759 3.779975 2.486047 1.343869 2.442228 12 H 3.442327 3.922208 3.497528 2.187470 1.089921 13 H 2.183503 3.392468 3.960684 3.470300 2.133870 14 H 4.881176 4.665163 3.487670 2.139361 2.706147 15 O 5.225550 4.469130 3.555783 3.718105 4.666430 16 S 5.426646 4.933972 3.933447 3.533722 4.266977 17 O 6.455013 6.008595 4.846981 4.146502 4.865118 18 H 4.042969 2.701497 2.137710 3.486521 4.662165 19 H 4.920454 4.221040 2.773942 2.142922 3.453376 6 7 8 9 10 6 C 0.000000 7 H 4.918160 0.000000 8 H 2.184038 5.560809 0.000000 9 H 3.441329 3.717095 2.494260 0.000000 10 C 4.215427 1.080738 4.572020 2.636363 0.000000 11 C 3.674813 2.703190 5.304767 4.656991 2.941978 12 H 2.129985 4.924226 4.305688 5.012559 4.656300 13 H 1.089103 6.001648 2.457667 4.305301 5.302090 14 H 4.047692 3.724680 5.939365 5.614018 4.021939 15 O 5.308224 3.111307 6.086429 4.845334 3.292659 16 S 5.121750 3.727770 6.350827 5.559607 4.000064 17 O 5.933767 4.354800 7.437581 6.712884 4.869746 18 H 4.875060 1.799605 4.763824 2.436382 1.080591 19 H 4.600874 2.091816 6.003200 4.924075 2.704730 11 12 13 14 15 11 C 0.000000 12 H 2.638752 0.000000 13 H 4.573217 2.493143 0.000000 14 H 1.080267 2.442897 4.769040 0.000000 15 O 3.691774 5.162547 6.201369 4.337822 0.000000 16 S 3.249205 4.475767 5.903882 3.566921 1.407846 17 O 3.420775 4.800643 6.661964 3.381506 2.617573 18 H 4.022442 5.611770 5.933679 5.102418 3.774518 19 H 1.080282 3.718934 5.560954 1.796990 3.522115 16 17 18 19 16 S 0.000000 17 O 1.408425 0.000000 18 H 4.736491 5.704326 0.000000 19 H 3.286281 3.345264 3.727600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024350 0.5684644 0.5181325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8640172912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518629263E-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 -0.000032371 -0.000045615 -0.000011971 2 6 -0.000109209 -0.000038726 0.000032388 3 6 -0.000122628 0.000003862 0.000075806 4 6 -0.000090307 0.000004804 0.000117375 5 6 -0.000006827 0.000003822 0.000032487 6 6 0.000023781 -0.000032650 -0.000028252 7 1 -0.000015037 0.000004495 0.000008300 8 1 -0.000000307 -0.000006248 -0.000002855 9 1 -0.000012505 -0.000006098 0.000003832 10 6 -0.000154276 0.000026728 0.000079031 11 6 -0.000176929 0.000045953 0.000207747 12 1 0.000003108 0.000003372 0.000002385 13 1 0.000011192 0.000000440 -0.000004424 14 1 -0.000013639 0.000004790 0.000020824 15 8 0.000435254 0.000075679 -0.000052230 16 16 0.000504372 0.000089729 -0.000360771 17 8 -0.000205080 -0.000137906 -0.000146111 18 1 -0.000014518 0.000001174 0.000005116 19 1 -0.000024073 0.000002394 0.000021326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504372 RMS 0.000121898 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 = 0.027917544 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.23458 # 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 -3.144104 0.200028 -0.620536 2 6 0 -2.424424 1.166811 -0.019489 3 6 0 -1.192975 0.874148 0.733997 4 6 0 -0.793840 -0.553166 0.855666 5 6 0 -1.622293 -1.544463 0.147363 6 6 0 -2.725926 -1.194521 -0.540921 7 1 0 0.442964 1.734423 1.818232 8 1 0 -4.052003 0.419050 -1.179604 9 1 0 -2.722309 2.214578 -0.070840 10 6 0 -0.476272 1.877200 1.268143 11 6 0 0.269814 -0.952269 1.573438 12 1 0 -1.301423 -2.583589 0.219462 13 1 0 -3.341651 -1.930471 -1.056059 14 1 0 0.571052 -1.985176 1.670003 15 8 0 1.987656 1.264045 -0.864017 16 16 0 2.278747 -0.113187 -0.875137 17 8 0 3.188818 -0.974928 -0.232894 18 1 0 -0.751307 2.918218 1.177243 19 1 0 0.901614 -0.281804 2.137631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473045 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439021 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436942 2.873108 2.468754 1.346922 7 H 4.600979 3.452725 2.142879 2.772955 4.219974 8 H 1.088489 2.134017 3.470307 3.962721 3.394070 9 H 2.130373 1.090499 2.187094 3.498259 3.922759 10 C 3.673873 2.440890 1.343536 2.485491 3.778530 11 C 4.218548 3.779793 2.486003 1.343816 2.442224 12 H 3.442324 3.922210 3.497492 2.187467 1.089927 13 H 2.183514 3.392483 3.960681 3.470302 2.133873 14 H 4.880991 4.665006 3.487640 2.139329 2.706183 15 O 5.246559 4.493232 3.580794 3.741162 4.684266 16 S 5.437853 4.948772 3.951834 3.553879 4.279272 17 O 6.452650 6.011745 4.853254 4.150231 4.859605 18 H 4.043023 2.701650 2.137699 3.486506 4.662058 19 H 4.920110 4.220685 2.773754 2.142810 3.453343 6 7 8 9 10 6 C 0.000000 7 H 4.917944 0.000000 8 H 2.184035 5.560752 0.000000 9 H 3.441358 3.717269 2.494267 0.000000 10 C 4.215344 1.080730 4.572037 2.636547 0.000000 11 C 3.674733 2.703371 5.304514 4.656755 2.942065 12 H 2.130000 4.923838 4.305684 5.012544 4.656098 13 H 1.089085 6.001358 2.457664 4.305308 5.301949 14 H 4.047639 3.724754 5.939125 5.613795 4.021981 15 O 5.326049 3.130781 6.106644 4.869950 3.315570 16 S 5.131056 3.746732 6.360376 5.574580 4.018136 17 O 5.926829 4.368915 7.434308 6.718678 4.880638 18 H 4.875021 1.799589 4.763944 2.436733 1.080567 19 H 4.600732 2.092259 6.002797 4.923625 2.704788 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573162 2.493200 0.000000 14 H 1.080262 2.443017 4.769030 0.000000 15 O 3.715403 5.176511 6.216376 4.357231 0.000000 16 S 3.276490 4.485382 5.909664 3.591420 1.407702 17 O 3.432774 4.791105 6.651142 3.390327 2.618035 18 H 4.022477 5.611582 5.933574 5.102422 3.795385 19 H 1.080280 3.718999 5.560849 1.797059 3.546693 16 17 18 19 16 S 0.000000 17 O 1.408298 0.000000 18 H 4.752147 5.715737 0.000000 19 H 3.316880 3.366172 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): 1.5942177 0.5657910 0.5162566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5811011502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000444 0.000013 0.000373 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077040080E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=5.32D-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 -0.000029663 -0.000043974 -0.000011234 2 6 -0.000100960 -0.000037757 0.000028851 3 6 -0.000113230 0.000001592 0.000068927 4 6 -0.000084614 0.000001373 0.000114109 5 6 -0.000007691 0.000002213 0.000033158 6 6 0.000022494 -0.000032058 -0.000024822 7 1 -0.000013506 0.000004109 0.000006998 8 1 -0.000000192 -0.000005951 -0.000002639 9 1 -0.000011523 -0.000005812 0.000003390 10 6 -0.000138776 0.000023868 0.000066091 11 6 -0.000173748 0.000041402 0.000199851 12 1 0.000002756 0.000003056 0.000002564 13 1 0.000010664 0.000000471 -0.000003855 14 1 -0.000013701 0.000004358 0.000020254 15 8 0.000417378 0.000071015 -0.000040396 16 16 0.000479185 0.000091416 -0.000335900 17 8 -0.000208308 -0.000122101 -0.000149382 18 1 -0.000012871 0.000001005 0.000003797 19 1 -0.000023695 0.000001776 0.000020239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479185 RMS 0.000116015 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 = 0.030190073 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.50391 # 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 -3.146129 0.197196 -0.621418 2 6 0 -2.430096 1.164987 -0.017650 3 6 0 -1.199452 0.874351 0.737983 4 6 0 -0.799388 -0.552507 0.861992 5 6 0 -1.622860 -1.544768 0.149221 6 6 0 -2.724859 -1.196481 -0.542495 7 1 0 0.434457 1.737181 1.823130 8 1 0 -4.053319 0.414707 -1.182230 9 1 0 -2.730374 2.212085 -0.068371 10 6 0 -0.484226 1.878610 1.271786 11 6 0 0.260328 -0.950379 1.586154 12 1 0 -1.299732 -2.583222 0.221011 13 1 0 -3.336983 -1.933111 -1.060904 14 1 0 0.562365 -1.982902 1.684294 15 8 0 2.005602 1.268846 -0.865773 16 16 0 2.287777 -0.110036 -0.883634 17 8 0 3.182973 -0.983944 -0.237201 18 1 0 -0.760107 2.919265 1.179588 19 1 0 0.888672 -0.278941 2.153038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473070 0.000000 4 C 2.875718 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458093 2.436982 2.873123 2.468750 1.346914 7 H 4.600866 3.452759 2.142820 2.772874 4.219682 8 H 1.088492 2.134014 3.470309 3.962628 3.394029 9 H 2.130374 1.090484 2.187112 3.498179 3.922739 10 C 3.673840 2.440966 1.343514 2.485476 3.778380 11 C 4.218323 3.779596 2.485960 1.343767 2.442227 12 H 3.442324 3.922213 3.497447 2.187465 1.089932 13 H 2.183525 3.392496 3.960666 3.470300 2.133876 14 H 4.880785 4.664830 3.487607 2.139294 2.706219 15 O 5.267682 4.517247 3.605556 3.764368 4.702380 16 S 5.448898 4.963259 3.969815 3.574015 4.291658 17 O 6.449826 6.014371 4.859002 4.153741 4.853852 18 H 4.043067 2.701803 2.137689 3.486490 4.661931 19 H 4.919750 4.220313 2.773577 2.142705 3.453317 6 7 8 9 10 6 C 0.000000 7 H 4.917706 0.000000 8 H 2.184032 5.560688 0.000000 9 H 3.441388 3.717454 2.494280 0.000000 10 C 4.215239 1.080722 4.572049 2.636742 0.000000 11 C 3.674650 2.703601 5.304240 4.656494 2.942171 12 H 2.130019 4.923422 4.305683 5.012530 4.655870 13 H 1.089067 6.001038 2.457663 4.305316 5.301781 14 H 4.047578 3.724870 5.938858 5.613545 4.022038 15 O 5.344119 3.149291 6.127007 4.894387 3.337696 16 S 5.140356 3.764781 6.369774 5.589163 4.035412 17 O 5.919532 4.382217 7.430561 6.723897 4.890767 18 H 4.874956 1.799570 4.764057 2.437101 1.080544 19 H 4.600586 2.092821 6.002370 4.923147 2.704900 11 12 13 14 15 11 C 0.000000 12 H 2.638860 0.000000 13 H 4.573109 2.493259 0.000000 14 H 1.080260 2.443151 4.769015 0.000000 15 O 3.739370 5.190834 6.231678 4.377173 0.000000 16 S 3.304025 4.495232 5.915484 3.616480 1.407572 17 O 3.444939 4.781454 6.639972 3.399655 2.618467 18 H 4.022528 5.611367 5.933435 5.102441 3.815303 19 H 1.080279 3.719080 5.560743 1.797131 3.571610 16 17 18 19 16 S 0.000000 17 O 1.408178 0.000000 18 H 4.766881 5.726274 0.000000 19 H 3.347746 3.387343 3.727547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861345 0.5631781 0.5144073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3035827082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607277263E-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=5.33D-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 -0.000027328 -0.000042557 -0.000010367 2 6 -0.000093392 -0.000036781 0.000025598 3 6 -0.000104376 -0.000000215 0.000062459 4 6 -0.000078843 -0.000001394 0.000110316 5 6 -0.000008247 0.000000789 0.000033533 6 6 0.000021224 -0.000031553 -0.000021466 7 1 -0.000012130 0.000003769 0.000005818 8 1 -0.000000114 -0.000005695 -0.000002413 9 1 -0.000010626 -0.000005551 0.000002984 10 6 -0.000124829 0.000021327 0.000054392 11 6 -0.000169419 0.000037673 0.000190828 12 1 0.000002455 0.000002774 0.000002705 13 1 0.000010132 0.000000465 -0.000003301 14 1 -0.000013624 0.000004035 0.000019539 15 8 0.000401160 0.000065659 -0.000029787 16 16 0.000453279 0.000092443 -0.000309929 17 8 -0.000210740 -0.000107265 -0.000152594 18 1 -0.000011405 0.000000807 0.000002642 19 1 -0.000023177 0.000001270 0.000019043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453279 RMS 0.000110243 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 = 0.032605743 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.77324 # 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 -3.148106 0.194308 -0.622275 2 6 0 -2.435628 1.163102 -0.015922 3 6 0 -1.205755 0.874473 0.741777 4 6 0 -0.804946 -0.551957 0.868345 5 6 0 -1.623479 -1.545168 0.151198 6 6 0 -2.723822 -1.198508 -0.543948 7 1 0 0.426413 1.739849 1.827410 8 1 0 -4.054604 0.410320 -1.184786 9 1 0 -2.738236 2.209540 -0.066082 10 6 0 -0.491776 1.879941 1.274920 11 6 0 0.250705 -0.948628 1.598990 12 1 0 -1.298149 -2.582957 0.222752 13 1 0 -3.332386 -1.935804 -1.065552 14 1 0 0.553415 -1.980789 1.698837 15 8 0 2.023759 1.273810 -0.867143 16 16 0 2.296671 -0.106706 -0.892004 17 8 0 3.176741 -0.992923 -0.241813 18 1 0 -0.768353 2.920256 1.181231 19 1 0 0.875557 -0.276236 2.168595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469006 1.473093 0.000000 4 C 2.875632 2.526357 1.487068 0.000000 5 C 2.438960 2.832356 2.525458 1.473351 0.000000 6 C 1.458111 2.437021 2.873128 2.468742 1.346906 7 H 4.600743 3.452794 2.142766 2.772802 4.219370 8 H 1.088494 2.134012 3.470306 3.962525 3.393989 9 H 2.130377 1.090468 2.187131 3.498090 3.922720 10 C 3.673798 2.441043 1.343493 2.485459 3.778210 11 C 4.218084 3.779382 2.485917 1.343722 2.442238 12 H 3.442326 3.922216 3.497391 2.187464 1.089938 13 H 2.183536 3.392509 3.960638 3.470295 2.133880 14 H 4.880559 4.664635 3.487572 2.139257 2.706255 15 O 5.288995 4.541252 3.630131 3.787733 4.720805 16 S 5.459758 4.977408 3.987347 3.594037 4.304070 17 O 6.446546 6.016490 4.864245 4.157010 4.847839 18 H 4.043099 2.701957 2.137679 3.486474 4.661783 19 H 4.919373 4.219924 2.773410 2.142607 3.453297 6 7 8 9 10 6 C 0.000000 7 H 4.917445 0.000000 8 H 2.184030 5.560619 0.000000 9 H 3.441418 3.717651 2.494297 0.000000 10 C 4.215111 1.080714 4.572055 2.636950 0.000000 11 C 3.674566 2.703878 5.303945 4.656207 2.942295 12 H 2.130040 4.922977 4.305685 5.012515 4.655616 13 H 1.089048 6.000686 2.457665 4.305326 5.301583 14 H 4.047509 3.725025 5.938562 5.613267 4.022109 15 O 5.362494 3.166911 6.147602 4.918729 3.359129 16 S 5.149614 3.781910 6.379007 5.603342 4.051884 17 O 5.911869 4.394773 7.426348 6.728567 4.900188 18 H 4.874866 1.799548 4.764164 2.437488 1.080522 19 H 4.600436 2.093499 6.001918 4.922639 2.705061 11 12 13 14 15 11 C 0.000000 12 H 2.638942 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080259 2.443301 4.768996 0.000000 15 O 3.763610 5.205536 6.247342 4.397565 0.000000 16 S 3.331645 4.505245 5.921318 3.641921 1.407453 17 O 3.457195 4.771653 6.628447 3.409375 2.618871 18 H 4.022594 5.611125 5.933264 5.102473 3.834385 19 H 1.080278 3.719176 5.560635 1.797206 3.596765 16 17 18 19 16 S 0.000000 17 O 1.408067 0.000000 18 H 4.780709 5.736008 0.000000 19 H 3.378694 3.408688 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): 1.5782098 0.5606285 0.5125839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0316621822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110060947E-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 -0.000025334 -0.000041339 -0.000009372 2 6 -0.000086429 -0.000035788 0.000022585 3 6 -0.000096018 -0.000001586 0.000056326 4 6 -0.000073010 -0.000003502 0.000105924 5 6 -0.000008492 -0.000000451 0.000033616 6 6 0.000019945 -0.000031109 -0.000018163 7 1 -0.000010899 0.000003472 0.000004752 8 1 -0.000000071 -0.000005479 -0.000002176 9 1 -0.000009804 -0.000005310 0.000002605 10 6 -0.000112327 0.000019103 0.000043856 11 6 -0.000163826 0.000034696 0.000180700 12 1 0.000002200 0.000002528 0.000002810 13 1 0.000009588 0.000000422 -0.000002761 14 1 -0.000013397 0.000003811 0.000018684 15 8 0.000386340 0.000059439 -0.000020147 16 16 0.000426548 0.000092868 -0.000282944 17 8 -0.000212396 -0.000093238 -0.000155684 18 1 -0.000010113 0.000000593 0.000001640 19 1 -0.000022505 0.000000871 0.000017748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426548 RMS 0.000104540 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 = 0.035207707 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.04257 # 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 -3.150049 0.191349 -0.623095 2 6 0 -2.441037 1.161152 -0.014303 3 6 0 -1.211890 0.874523 0.745373 4 6 0 -0.810489 -0.551498 0.874691 5 6 0 -1.624133 -1.545658 0.153289 6 6 0 -2.722817 -1.200614 -0.545264 7 1 0 0.418799 1.742454 1.831093 8 1 0 -4.055882 0.405862 -1.187253 9 1 0 -2.745923 2.206937 -0.063973 10 6 0 -0.498956 1.881211 1.277561 11 6 0 0.241009 -0.946975 1.611863 12 1 0 -1.296648 -2.582787 0.224681 13 1 0 -3.327868 -1.938573 -1.069971 14 1 0 0.544286 -1.978792 1.713535 15 8 0 2.042194 1.278936 -0.868122 16 16 0 2.305391 -0.103208 -0.900197 17 8 0 3.170112 -1.001892 -0.246758 18 1 0 -0.776105 2.921201 1.182212 19 1 0 0.862343 -0.273638 2.184192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468986 1.473115 0.000000 4 C 2.875538 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873123 2.468728 1.346899 7 H 4.600613 3.452834 2.142717 2.772737 4.219037 8 H 1.088497 2.134010 3.470300 3.962414 3.393949 9 H 2.130383 1.090453 2.187150 3.497993 3.922701 10 C 3.673747 2.441122 1.343473 2.485443 3.778021 11 C 4.217830 3.779152 2.485875 1.343679 2.442256 12 H 3.442331 3.922221 3.497326 2.187464 1.089944 13 H 2.183548 3.392521 3.960599 3.470286 2.133884 14 H 4.880314 4.664422 3.487535 2.139216 2.706292 15 O 5.310581 4.565331 3.654584 3.811258 4.739574 16 S 5.470410 4.991192 4.004388 3.613849 4.316440 17 O 6.442817 6.018122 4.869004 4.160011 4.841539 18 H 4.043123 2.702114 2.137669 3.486458 4.661616 19 H 4.918979 4.219517 2.773250 2.142514 3.453283 6 7 8 9 10 6 C 0.000000 7 H 4.917161 0.000000 8 H 2.184028 5.560545 0.000000 9 H 3.441450 3.717860 2.494318 0.000000 10 C 4.214960 1.080706 4.572055 2.637171 0.000000 11 C 3.674479 2.704200 5.303630 4.655894 2.942438 12 H 2.130064 4.922502 4.305688 5.012501 4.655335 13 H 1.089031 6.000303 2.457668 4.305339 5.301358 14 H 4.047431 3.725217 5.938240 5.612961 4.022194 15 O 5.381239 3.183713 6.168520 4.943067 3.379961 16 S 5.158794 3.798111 6.388064 5.617100 4.067544 17 O 5.903830 4.406657 7.421678 6.732716 4.908960 18 H 4.874753 1.799524 4.764267 2.437895 1.080501 19 H 4.600281 2.094287 6.001442 4.922101 2.705270 11 12 13 14 15 11 C 0.000000 12 H 2.639042 0.000000 13 H 4.573006 2.493389 0.000000 14 H 1.080260 2.443468 4.768973 0.000000 15 O 3.788043 5.220631 6.263439 4.418311 0.000000 16 S 3.359176 4.515346 5.927141 3.667548 1.407346 17 O 3.469457 4.761663 6.616555 3.419363 2.619249 18 H 4.022674 5.610857 5.933062 5.102516 3.852754 19 H 1.080277 3.719286 5.560526 1.797283 3.622038 16 17 18 19 16 S 0.000000 17 O 1.407962 0.000000 18 H 4.793652 5.745019 0.000000 19 H 3.409530 3.430112 3.727663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704692 0.5581448 0.5107852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7655680530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585861645E-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=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023648 -0.000040293 -0.000008265 2 6 -0.000080011 -0.000034773 0.000019776 3 6 -0.000088120 -0.000002542 0.000050491 4 6 -0.000067140 -0.000004978 0.000100922 5 6 -0.000008441 -0.000001516 0.000033408 6 6 0.000018643 -0.000030704 -0.000014913 7 1 -0.000009805 0.000003220 0.000003787 8 1 -0.000000058 -0.000005298 -0.000001927 9 1 -0.000009050 -0.000005091 0.000002253 10 6 -0.000101155 0.000017187 0.000034391 11 6 -0.000156961 0.000032389 0.000169588 12 1 0.000001989 0.000002316 0.000002880 13 1 0.000009029 0.000000345 -0.000002232 14 1 -0.000013016 0.000003668 0.000017697 15 8 0.000372668 0.000052147 -0.000011247 16 16 0.000399056 0.000092837 -0.000255161 17 8 -0.000213323 -0.000079865 -0.000158604 18 1 -0.000008983 0.000000373 0.000000779 19 1 -0.000021674 0.000000578 0.000016378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399056 RMS 0.000098904 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 = 0.038058720 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.31191 # 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 -3.151976 0.188302 -0.623865 2 6 0 -2.446342 1.159134 -0.012796 3 6 0 -1.217868 0.874515 0.748762 4 6 0 -0.815993 -0.551107 0.880994 5 6 0 -1.624805 -1.546233 0.155486 6 6 0 -2.721845 -1.202810 -0.546430 7 1 0 0.411577 1.745026 1.834196 8 1 0 -4.057179 0.401303 -1.189610 9 1 0 -2.753463 2.204267 -0.062048 10 6 0 -0.505803 1.882438 1.279725 11 6 0 0.231306 -0.945378 1.624689 12 1 0 -1.295199 -2.582702 0.226789 13 1 0 -3.323435 -1.941441 -1.074126 14 1 0 0.535070 -1.976864 1.728291 15 8 0 2.060974 1.284218 -0.868695 16 16 0 2.313898 -0.099553 -0.908168 17 8 0 3.163076 -1.010876 -0.252065 18 1 0 -0.783426 2.922114 1.182569 19 1 0 0.849107 -0.271093 2.199716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468961 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438903 2.832358 2.525390 1.473369 0.000000 6 C 1.458150 2.437098 2.873107 2.468710 1.346893 7 H 4.600475 3.452876 2.142673 2.772679 4.218686 8 H 1.088499 2.134009 3.470289 3.962294 3.393909 9 H 2.130391 1.090437 2.187169 3.497886 3.922683 10 C 3.673688 2.441203 1.343453 2.485426 3.777812 11 C 4.217562 3.778906 2.485833 1.343640 2.442281 12 H 3.442339 3.922228 3.497254 2.187465 1.089951 13 H 2.183561 3.392533 3.960548 3.470273 2.133888 14 H 4.880049 4.664191 3.487495 2.139173 2.706329 15 O 5.332525 4.589565 3.678971 3.834941 4.758715 16 S 5.480827 5.004585 4.020894 3.633348 4.328698 17 O 6.438645 6.019283 4.873297 4.162716 4.834927 18 H 4.043137 2.702274 2.137660 3.486441 4.661431 19 H 4.918569 4.219093 2.773098 2.142427 3.453274 6 7 8 9 10 6 C 0.000000 7 H 4.916854 0.000000 8 H 2.184027 5.560466 0.000000 9 H 3.441482 3.718081 2.494344 0.000000 10 C 4.214788 1.080697 4.572051 2.637405 0.000000 11 C 3.674389 2.704564 5.303295 4.655556 2.942596 12 H 2.130092 4.921999 4.305695 5.012488 4.655029 13 H 1.089013 5.999891 2.457674 4.305353 5.301105 14 H 4.047346 3.725443 5.937893 5.612630 4.022292 15 O 5.400419 3.199762 6.189857 4.967492 3.400282 16 S 5.167856 3.813379 6.396928 5.630423 4.082386 17 O 5.895404 4.417944 7.416558 6.736371 4.917146 18 H 4.874618 1.799497 4.764366 2.438323 1.080482 19 H 4.600121 2.095178 6.000941 4.921534 2.705524 11 12 13 14 15 11 C 0.000000 12 H 2.639161 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080263 2.443650 4.768947 0.000000 15 O 3.812578 5.236130 6.280043 4.439299 0.000000 16 S 3.386440 4.525454 5.932927 3.693161 1.407250 17 O 3.481634 4.751437 6.604284 3.429484 2.619603 18 H 4.022766 5.610564 5.932831 5.102570 3.870530 19 H 1.080275 3.719412 5.560415 1.797364 3.647295 16 17 18 19 16 S 0.000000 17 O 1.407865 0.000000 18 H 4.805733 5.753388 0.000000 19 H 3.440055 3.451516 3.727777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629399 0.5557307 0.5090105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5055858449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035066766E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.000022238 -0.000039392 -0.000007058 2 6 -0.000074090 -0.000033731 0.000017157 3 6 -0.000080666 -0.000003114 0.000044907 4 6 -0.000061281 -0.000005861 0.000095357 5 6 -0.000008115 -0.000002415 0.000032924 6 6 0.000017318 -0.000030317 -0.000011740 7 1 -0.000008835 0.000003007 0.000002913 8 1 -0.000000075 -0.000005147 -0.000001667 9 1 -0.000008354 -0.000004893 0.000001921 10 6 -0.000091196 0.000015574 0.000025909 11 6 -0.000148898 0.000030664 0.000157691 12 1 0.000001818 0.000002137 0.000002915 13 1 0.000008453 0.000000235 -0.000001720 14 1 -0.000012494 0.000003594 0.000016605 15 8 0.000359895 0.000043600 -0.000002886 16 16 0.000371036 0.000092520 -0.000226910 17 8 -0.000213588 -0.000067003 -0.000161321 18 1 -0.000008003 0.000000159 0.000000049 19 1 -0.000020689 0.000000383 0.000014953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371036 RMS 0.000093369 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 = 0.041230955 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.58124 # 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 -3.153903 0.185151 -0.624572 2 6 0 -2.451561 1.157042 -0.011402 3 6 0 -1.223695 0.874462 0.751932 4 6 0 -0.821426 -0.550763 0.887218 5 6 0 -1.625476 -1.546887 0.157780 6 6 0 -2.720910 -1.205109 -0.547429 7 1 0 0.404716 1.747597 1.836732 8 1 0 -4.058521 0.396613 -1.191834 9 1 0 -2.760887 2.201524 -0.060312 10 6 0 -0.512351 1.883642 1.281423 11 6 0 0.221668 -0.943795 1.637383 12 1 0 -1.293769 -2.582694 0.229070 13 1 0 -3.319097 -1.944433 -1.077981 14 1 0 0.525861 -1.974954 1.743002 15 8 0 2.080160 1.289649 -0.868835 16 16 0 2.322149 -0.095754 -0.915871 17 8 0 3.155622 -1.019904 -0.257767 18 1 0 -0.790381 2.923009 1.182337 19 1 0 0.835935 -0.268545 2.215054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473155 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438877 2.832361 2.525347 1.473377 0.000000 6 C 1.458169 2.437136 2.873083 2.468688 1.346888 7 H 4.600329 3.452923 2.142634 2.772627 4.218316 8 H 1.088502 2.134009 3.470275 3.962167 3.393871 9 H 2.130402 1.090421 2.187189 3.497772 3.922666 10 C 3.673620 2.441286 1.343434 2.485408 3.777586 11 C 4.217279 3.778646 2.485791 1.343603 2.442312 12 H 3.442350 3.922236 3.497173 2.187466 1.089958 13 H 2.183574 3.392544 3.960487 3.470257 2.133893 14 H 4.879768 4.663944 3.487455 2.139128 2.706367 15 O 5.354904 4.614030 3.703340 3.858761 4.778244 16 S 5.490985 5.017556 4.036818 3.652428 4.340768 17 O 6.434035 6.019990 4.877143 4.165092 4.827970 18 H 4.043145 2.702437 2.137651 3.486424 4.661230 19 H 4.918143 4.218653 2.772953 2.142345 3.453271 6 7 8 9 10 6 C 0.000000 7 H 4.916527 0.000000 8 H 2.184027 5.560383 0.000000 9 H 3.441516 3.718315 2.494374 0.000000 10 C 4.214595 1.080689 4.572043 2.637653 0.000000 11 C 3.674297 2.704966 5.302941 4.655195 2.942770 12 H 2.130123 4.921469 4.305704 5.012476 4.654699 13 H 1.088996 5.999452 2.457683 4.305370 5.300827 14 H 4.047254 3.725702 5.937521 5.612275 4.022401 15 O 5.420092 3.215109 6.211703 4.992090 3.420169 16 S 5.176762 3.827705 6.405587 5.643291 4.096402 17 O 5.886581 4.428710 7.410996 6.739559 4.924806 18 H 4.874462 1.799468 4.764462 2.438771 1.080464 19 H 4.599958 2.096164 6.000419 4.920941 2.705818 11 12 13 14 15 11 C 0.000000 12 H 2.639297 0.000000 13 H 4.572909 2.493534 0.000000 14 H 1.080268 2.443848 4.768918 0.000000 15 O 3.837108 5.252032 6.297222 4.460401 0.000000 16 S 3.413254 4.535485 5.938649 3.718555 1.407165 17 O 3.493633 4.740929 6.591623 3.439599 2.619934 18 H 4.022870 5.610248 5.932573 5.102635 3.887824 19 H 1.080273 3.719551 5.560303 1.797446 3.672388 16 17 18 19 16 S 0.000000 17 O 1.407775 0.000000 18 H 4.816976 5.761198 0.000000 19 H 3.470070 3.472799 3.727925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556506 0.5533902 0.5072596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2520869278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000053 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458124988E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.68D-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 -0.000021079 -0.000038610 -0.000005770 2 6 -0.000068628 -0.000032660 0.000014722 3 6 -0.000073644 -0.000003342 0.000039576 4 6 -0.000055502 -0.000006201 0.000089287 5 6 -0.000007532 -0.000003155 0.000032187 6 6 0.000015982 -0.000029928 -0.000008666 7 1 -0.000007980 0.000002835 0.000002122 8 1 -0.000000111 -0.000005025 -0.000001400 9 1 -0.000007714 -0.000004714 0.000001610 10 6 -0.000082340 0.000014252 0.000018316 11 6 -0.000139785 0.000029433 0.000145265 12 1 0.000001684 0.000001991 0.000002918 13 1 0.000007863 0.000000098 -0.000001235 14 1 -0.000011844 0.000003572 0.000015436 15 8 0.000347784 0.000033616 0.000005092 16 16 0.000342803 0.000092191 -0.000198621 17 8 -0.000213228 -0.000054583 -0.000163783 18 1 -0.000007155 -0.000000042 -0.000000569 19 1 -0.000019572 0.000000275 0.000013512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347784 RMS 0.000087992 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 = 0.044794502 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.85056 # 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 -3.155848 0.181880 -0.625204 2 6 0 -2.456710 1.154872 -0.010124 3 6 0 -1.229377 0.874378 0.754869 4 6 0 -0.826757 -0.550444 0.893322 5 6 0 -1.626126 -1.547614 0.160163 6 6 0 -2.720013 -1.207523 -0.548245 7 1 0 0.398185 1.750203 1.838706 8 1 0 -4.059937 0.391761 -1.193899 9 1 0 -2.768222 2.198701 -0.058770 10 6 0 -0.518635 1.884846 1.282662 11 6 0 0.212169 -0.942181 1.649859 12 1 0 -1.292327 -2.582752 0.231513 13 1 0 -3.314862 -1.947573 -1.081498 14 1 0 0.516760 -1.973014 1.757571 15 8 0 2.099802 1.295212 -0.868500 16 16 0 2.330106 -0.091823 -0.923266 17 8 0 3.147736 -1.029000 -0.263893 18 1 0 -0.797031 2.923901 1.181543 19 1 0 0.822913 -0.265936 2.230092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487075 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873050 2.468661 1.346883 7 H 4.600178 3.452973 2.142599 2.772582 4.217931 8 H 1.088504 2.134009 3.470257 3.962031 3.393832 9 H 2.130415 1.090405 2.187208 3.497651 3.922651 10 C 3.673546 2.441371 1.343416 2.485390 3.777343 11 C 4.216985 3.778372 2.485750 1.343568 2.442349 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.879470 4.663683 3.487413 2.139081 2.706406 15 O 5.377784 4.638783 3.727715 3.882681 4.798161 16 S 5.500858 5.030078 4.052111 3.670982 4.352576 17 O 6.428992 6.020259 4.880558 4.167104 4.820637 18 H 4.043146 2.702604 2.137643 3.486406 4.661015 19 H 4.917702 4.218199 2.772814 2.142268 3.453273 6 7 8 9 10 6 C 0.000000 7 H 4.916182 0.000000 8 H 2.184027 5.560297 0.000000 9 H 3.441551 3.718561 2.494408 0.000000 10 C 4.214384 1.080682 4.572032 2.637913 0.000000 11 C 3.674202 2.705402 5.302570 4.654813 2.942956 12 H 2.130156 4.920914 4.305717 5.012466 4.654347 13 H 1.088980 5.998988 2.457694 4.305389 5.300526 14 H 4.047155 3.725988 5.937128 5.611898 4.022520 15 O 5.440300 3.229780 6.234139 5.016932 3.439677 16 S 5.185473 3.841076 6.414027 5.655687 4.109582 17 O 5.877347 4.439023 7.405000 6.742305 4.931998 18 H 4.874289 1.799437 4.764557 2.439238 1.080446 19 H 4.599791 2.097235 5.999876 4.920323 2.706149 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080275 2.444059 4.768887 0.000000 15 O 3.861504 5.268317 6.315031 4.481469 0.000000 16 S 3.439439 4.545356 5.944284 3.743526 1.407091 17 O 3.505358 4.730087 6.578558 3.449567 2.620244 18 H 4.022984 5.609911 5.932292 5.102708 3.904734 19 H 1.080271 3.719703 5.560190 1.797531 3.697147 16 17 18 19 16 S 0.000000 17 O 1.407691 0.000000 18 H 4.827401 5.768527 0.000000 19 H 3.499373 3.493855 3.728102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486318 0.5511284 0.5055327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0055531507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855652331E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=5.68D-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 -0.000020130 -0.000037929 -0.000004434 2 6 -0.000063605 -0.000031568 0.000012478 3 6 -0.000067055 -0.000003270 0.000034493 4 6 -0.000049865 -0.000006070 0.000082851 5 6 -0.000006715 -0.000003739 0.000031221 6 6 0.000014653 -0.000029517 -0.000005742 7 1 -0.000007228 0.000002698 0.000001406 8 1 -0.000000169 -0.000004926 -0.000001126 9 1 -0.000007129 -0.000004553 0.000001327 10 6 -0.000074477 0.000013209 0.000011517 11 6 -0.000129851 0.000028622 0.000132600 12 1 0.000001582 0.000001879 0.000002890 13 1 0.000007263 -0.000000062 -0.000000779 14 1 -0.000011082 0.000003594 0.000014212 15 8 0.000336117 0.000022056 0.000012815 16 16 0.000314828 0.000092020 -0.000170706 17 8 -0.000212364 -0.000042463 -0.000166007 18 1 -0.000006431 -0.000000220 -0.000001090 19 1 -0.000018342 0.000000241 0.000012076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336117 RMS 0.000082857 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 = 0.048871243 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.11989 # 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 -3.057848 0.272573 -0.573520 2 6 0 -2.175058 1.198239 -0.124264 3 6 0 -0.931577 0.813245 0.528758 4 6 0 -0.632511 -0.604229 0.661335 5 6 0 -1.612539 -1.553204 0.143860 6 6 0 -2.766930 -1.136912 -0.432293 7 1 0 0.818628 1.591166 1.559038 8 1 0 -3.994939 0.556035 -1.047206 9 1 0 -2.372430 2.265744 -0.228338 10 6 0 0.011996 1.760945 0.853875 11 6 0 0.594440 -1.039685 1.109391 12 1 0 -1.384786 -2.612434 0.255381 13 1 0 -3.505624 -1.847079 -0.804539 14 1 0 0.849207 -2.091883 1.129693 15 8 0 1.399352 1.190527 -0.523157 16 16 0 1.930464 -0.169339 -0.579531 17 8 0 3.206578 -0.647096 -0.148005 18 1 0 -0.093117 2.798743 0.558063 19 1 0 1.197373 -0.471434 1.810897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355732 0.000000 3 C 2.455275 1.456332 0.000000 4 C 2.859355 2.499101 1.454733 0.000000 5 C 2.436598 2.821127 2.492375 1.459037 0.000000 6 C 1.446107 2.428606 2.845216 2.456729 1.355680 7 H 4.616661 3.456884 2.174823 2.780545 4.219047 8 H 1.087598 2.139209 3.454564 3.946042 3.397551 9 H 2.135810 1.090575 2.181515 3.472115 3.911563 10 C 3.698196 2.461015 1.376287 2.458964 3.758566 11 C 4.230061 3.768332 2.469658 1.376875 2.463069 12 H 3.436492 3.910229 3.466325 2.182569 1.089163 13 H 2.178715 3.392219 3.934555 3.456623 2.137661 14 H 4.874081 4.641497 3.460070 2.151270 2.705963 15 O 4.551023 3.596607 2.584975 2.958485 4.128494 16 S 5.007851 4.351189 3.222585 2.880576 3.871853 17 O 6.345856 5.689273 4.440150 3.923706 4.912241 18 H 4.056064 2.713238 2.155477 3.447003 4.628137 19 H 4.934156 4.231542 2.797625 2.165087 3.441634 6 7 8 9 10 6 C 0.000000 7 H 4.925854 0.000000 8 H 2.179953 5.570856 0.000000 9 H 3.431516 3.719223 2.495233 0.000000 10 C 4.215950 1.084774 4.595807 2.666738 0.000000 11 C 3.699331 2.678398 5.315979 4.638717 2.871943 12 H 2.135505 4.921870 4.306835 5.000605 4.629864 13 H 1.090217 6.008925 2.464402 4.304818 5.304887 14 H 4.053174 3.708115 5.934317 5.586780 3.952377 15 O 4.773168 2.198474 5.456701 3.933110 2.036259 16 S 4.798269 2.984800 5.987928 4.956598 3.075901 17 O 6.000295 3.691357 7.356489 6.294158 4.124049 18 H 4.859986 1.814242 4.778163 2.469369 1.084241 19 H 4.603309 2.112155 6.015359 4.939040 2.702689 11 12 13 14 15 11 C 0.000000 12 H 2.668372 0.000000 13 H 4.596252 2.491415 0.000000 14 H 1.082792 2.454816 4.771345 0.000000 15 O 2.878705 4.777034 5.776246 3.716018 0.000000 16 S 2.322697 4.201984 5.693548 2.790473 1.460990 17 O 2.925481 5.010578 6.850157 3.045837 2.604547 18 H 3.938303 5.571433 5.923306 5.013279 2.445989 19 H 1.085610 3.697439 5.554375 1.791958 2.872407 16 17 18 19 16 S 0.000000 17 O 1.429313 0.000000 18 H 3.768091 4.822896 0.000000 19 H 2.518498 2.811595 3.732160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255218 0.6934297 0.5933042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6664545433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.021074 -0.003764 -0.017998 Rot= 0.999996 -0.000250 -0.001395 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392573046435E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-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=7.41D-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=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015462 -0.000253037 0.000088012 2 6 0.000482216 -0.000002353 0.000209583 3 6 -0.000239590 -0.000746327 -0.000497693 4 6 -0.000430183 0.000341551 -0.000537501 5 6 0.000264615 0.000149586 0.000257700 6 6 -0.000159301 0.000280374 0.000023032 7 1 -0.000185376 0.000057646 0.000050317 8 1 0.000005939 0.000011849 0.000018149 9 1 0.000025810 -0.000005665 0.000005846 10 6 0.002616279 -0.000550192 -0.001925140 11 6 0.001700916 0.000538098 -0.001631248 12 1 0.000004085 0.000008978 0.000010326 13 1 0.000005396 0.000003630 0.000009013 14 1 0.000054702 0.000028082 -0.000097338 15 8 -0.002303497 0.001039868 0.002096533 16 16 -0.001734175 -0.001087804 0.001882529 17 8 -0.000135563 0.000377841 0.000182231 18 1 0.000153997 -0.000076287 -0.000175279 19 1 -0.000110809 -0.000115837 0.000030926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616279 RMS 0.000812358 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 = 0.000004379 at pt 37 Maximum DWI gradient std dev = 0.067552639 at pt 42 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.26928 # 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 -3.057708 0.271581 -0.572725 2 6 0 -2.172395 1.197757 -0.123101 3 6 0 -0.931262 0.809491 0.525569 4 6 0 -0.633608 -0.602515 0.658149 5 6 0 -1.611464 -1.552074 0.145300 6 6 0 -2.767505 -1.135491 -0.431889 7 1 0 0.815050 1.590553 1.568792 8 1 0 -3.994510 0.557251 -1.045493 9 1 0 -2.370110 2.265107 -0.227258 10 6 0 0.029395 1.755317 0.838220 11 6 0 0.605372 -1.035116 1.095858 12 1 0 -1.384315 -2.611347 0.256555 13 1 0 -3.505132 -1.847041 -0.803777 14 1 0 0.855194 -2.088665 1.118769 15 8 0 1.386458 1.195024 -0.510709 16 16 0 1.925017 -0.171651 -0.574002 17 8 0 3.205970 -0.645054 -0.146932 18 1 0 -0.075223 2.791937 0.536312 19 1 0 1.193106 -0.475345 1.817253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357845 0.000000 3 C 2.453032 1.453250 0.000000 4 C 2.855758 2.493832 1.449115 0.000000 5 C 2.435754 2.819265 2.486818 1.456324 0.000000 6 C 1.443574 2.427665 2.841033 2.454744 1.357616 7 H 4.617795 3.455664 2.178985 2.781623 4.217867 8 H 1.087527 2.140364 3.451862 3.942476 3.397962 9 H 2.136886 1.090493 2.180791 3.467368 3.909631 10 C 3.704382 2.466352 1.383908 2.455885 3.756514 11 C 4.231995 3.766640 2.467599 1.383403 2.466813 12 H 3.435000 3.908259 3.461179 2.181799 1.089052 13 H 2.177644 3.392684 3.930538 3.454233 2.138628 14 H 4.872650 4.637791 3.455809 2.153449 2.705545 15 O 4.539516 3.579900 2.567944 2.945852 4.118790 16 S 5.002400 4.343660 3.214036 2.872351 3.863892 17 O 6.344697 5.685362 4.436739 3.923305 4.910780 18 H 4.059233 2.715578 2.159401 3.442229 4.624214 19 H 4.933489 4.229757 2.798605 2.167159 3.438079 6 7 8 9 10 6 C 0.000000 7 H 4.926332 0.000000 8 H 2.178859 5.570822 0.000000 9 H 3.429849 3.718341 2.494986 0.000000 10 C 4.218128 1.085419 4.601690 2.674463 0.000000 11 C 3.704104 2.676148 5.317888 4.636335 2.860882 12 H 2.136662 4.920888 4.306793 4.998567 4.626518 13 H 1.090273 6.009168 2.465469 4.304696 5.307167 14 H 4.054261 3.706855 5.933341 5.582983 3.941681 15 O 4.763709 2.192549 5.444958 3.916277 1.993780 16 S 4.792594 2.988136 5.982842 4.950367 3.049748 17 O 6.000345 3.695693 7.355261 6.290323 4.101577 18 H 4.859063 1.817120 4.780872 2.475297 1.084746 19 H 4.602269 2.114851 6.014394 4.938280 2.699738 11 12 13 14 15 11 C 0.000000 12 H 2.673534 0.000000 13 H 4.600443 2.491251 0.000000 14 H 1.083006 2.456015 4.771479 0.000000 15 O 2.857390 4.770151 5.767816 3.704059 0.000000 16 S 2.296839 4.194475 5.687376 2.772172 1.470324 17 O 2.908572 5.009973 6.849461 3.035154 2.613206 18 H 3.927167 5.566639 5.922856 5.002520 2.404765 19 H 1.085903 3.693424 5.552008 1.790214 2.871746 16 17 18 19 16 S 0.000000 17 O 1.430853 0.000000 18 H 3.743877 4.800621 0.000000 19 H 2.519132 2.817525 3.731568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0386986 0.6958251 0.5945614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9840994896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000208 -0.000075 -0.000124 Rot= 1.000000 0.000030 -0.000005 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464853537125E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018886 -0.000515948 0.000222561 2 6 0.001006117 -0.000077630 0.000500656 3 6 -0.000320102 -0.001530549 -0.001146611 4 6 -0.000801853 0.000665728 -0.001176743 5 6 0.000517667 0.000379933 0.000575174 6 6 -0.000317222 0.000587315 0.000061980 7 1 -0.000296812 0.000064700 0.000185777 8 1 0.000012295 0.000030904 0.000040040 9 1 0.000060130 -0.000016236 0.000024340 10 6 0.006168077 -0.001626246 -0.004926179 11 6 0.003903271 0.001440053 -0.004129822 12 1 0.000012228 0.000025698 0.000026076 13 1 0.000016304 0.000003466 0.000016176 14 1 0.000135555 0.000072735 -0.000247018 15 8 -0.005706294 0.002452039 0.005303720 16 16 -0.004333972 -0.002415769 0.004574519 17 8 -0.000244163 0.000819401 0.000459837 18 1 0.000426203 -0.000160544 -0.000503960 19 1 -0.000218542 -0.000199051 0.000139479 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168077 RMS 0.001974889 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 = 0.000005248 at pt 68 Maximum DWI gradient std dev = 0.038461187 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53849 # 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 -3.057699 0.270265 -0.572022 2 6 0 -2.169742 1.197321 -0.121664 3 6 0 -0.931596 0.805384 0.522326 4 6 0 -0.635385 -0.600685 0.654856 5 6 0 -1.610269 -1.550900 0.146884 6 6 0 -2.768276 -1.133911 -0.431644 7 1 0 0.809808 1.591070 1.579691 8 1 0 -3.993998 0.558413 -1.044158 9 1 0 -2.367975 2.264432 -0.226272 10 6 0 0.047405 1.749837 0.822641 11 6 0 0.616513 -1.030515 1.082939 12 1 0 -1.383796 -2.610265 0.257477 13 1 0 -3.504503 -1.847089 -0.803336 14 1 0 0.860051 -2.085710 1.109665 15 8 0 1.373342 1.200622 -0.498449 16 16 0 1.920013 -0.174298 -0.568837 17 8 0 3.205632 -0.643369 -0.145839 18 1 0 -0.059283 2.785808 0.517005 19 1 0 1.187339 -0.480129 1.825217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360413 0.000000 3 C 2.450360 1.449601 0.000000 4 C 2.851559 2.487983 1.443030 0.000000 5 C 2.434855 2.817418 2.480650 1.453046 0.000000 6 C 1.440549 2.426720 2.836250 2.452353 1.359983 7 H 4.618659 3.453602 2.183532 2.783467 4.216833 8 H 1.087473 2.141753 3.448648 3.938330 3.398521 9 H 2.138215 1.090397 2.180001 3.462246 3.907700 10 C 3.711589 2.472393 1.393063 2.453428 3.754916 11 C 4.234472 3.765307 2.466060 1.391135 2.470943 12 H 3.433289 3.906299 3.455617 2.180927 1.088934 13 H 2.176310 3.393331 3.925920 3.451332 2.139806 14 H 4.871084 4.634017 3.451578 2.156033 2.704709 15 O 4.528256 3.563064 2.551653 2.934246 4.109655 16 S 4.997526 4.336750 3.206569 2.865185 3.856187 17 O 6.343947 5.681845 4.434183 3.923817 4.909399 18 H 4.062566 2.717578 2.164033 3.437911 4.620561 19 H 4.932565 4.227787 2.799992 2.169470 3.433652 6 7 8 9 10 6 C 0.000000 7 H 4.926832 0.000000 8 H 2.177506 5.570235 0.000000 9 H 3.427996 3.716615 2.494672 0.000000 10 C 4.221054 1.086090 4.608402 2.683111 0.000000 11 C 3.709642 2.675225 5.320343 4.634423 2.849912 12 H 2.138058 4.920505 4.306731 4.996528 4.623661 13 H 1.090325 6.009413 2.466585 4.304567 5.310154 14 H 4.055405 3.707042 5.932296 5.579303 3.931183 15 O 4.754735 2.188306 5.433100 3.899132 1.950647 16 S 4.787455 2.994203 5.978153 4.944855 3.024098 17 O 6.000824 3.702720 7.354313 6.287040 4.079189 18 H 4.858269 1.819896 4.783357 2.480797 1.085372 19 H 4.600841 2.119593 6.013164 4.937761 2.697658 11 12 13 14 15 11 C 0.000000 12 H 2.679223 0.000000 13 H 4.605171 2.491016 0.000000 14 H 1.083265 2.456875 4.771357 0.000000 15 O 2.837526 4.764043 5.759764 3.694521 0.000000 16 S 2.271692 4.187109 5.681425 2.755792 1.481286 17 O 2.891940 5.009411 6.848880 3.026283 2.623342 18 H 3.916798 5.562311 5.922549 4.992806 2.365666 19 H 1.086160 3.688635 5.548987 1.788023 2.873838 16 17 18 19 16 S 0.000000 17 O 1.432400 0.000000 18 H 3.722754 4.781034 0.000000 19 H 2.522269 2.825812 3.732537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510365 0.6980448 0.5956908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2724592412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611406878693E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062644 -0.000966263 0.000376689 2 6 0.001682369 -0.000182638 0.000983994 3 6 -0.000582510 -0.002608808 -0.002018945 4 6 -0.001425985 0.001088116 -0.002076063 5 6 0.000868916 0.000711306 0.001042140 6 6 -0.000590853 0.001040567 0.000069872 7 1 -0.000466760 0.000105195 0.000415167 8 1 0.000024979 0.000055999 0.000055638 9 1 0.000103042 -0.000033051 0.000045038 10 6 0.011156287 -0.003104633 -0.009058681 11 6 0.006876005 0.002713649 -0.007329023 12 1 0.000025556 0.000049448 0.000039360 13 1 0.000035970 0.000000298 0.000016252 14 1 0.000222634 0.000137086 -0.000415021 15 8 -0.010471790 0.004931208 0.009623372 16 16 -0.007506099 -0.004571480 0.007903700 17 8 -0.000236431 0.001235965 0.000862083 18 1 0.000733380 -0.000277748 -0.000869829 19 1 -0.000386067 -0.000324216 0.000334259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011156287 RMS 0.003561463 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 = 0.016185263 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.80776 # 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 -3.057800 0.268671 -0.571396 2 6 0 -2.167100 1.196952 -0.119997 3 6 0 -0.932461 0.801121 0.519015 4 6 0 -0.637666 -0.598896 0.651448 5 6 0 -1.608955 -1.549707 0.148586 6 6 0 -2.769224 -1.132206 -0.431526 7 1 0 0.803251 1.592585 1.590986 8 1 0 -3.993410 0.559536 -1.043169 9 1 0 -2.366003 2.263751 -0.225393 10 6 0 0.065873 1.744505 0.807160 11 6 0 0.627766 -1.025929 1.070632 12 1 0 -1.383269 -2.609226 0.258179 13 1 0 -3.503768 -1.847209 -0.803144 14 1 0 0.864221 -2.082948 1.101758 15 8 0 1.360085 1.207137 -0.486335 16 16 0 1.915371 -0.177236 -0.563979 17 8 0 3.205492 -0.641966 -0.144727 18 1 0 -0.045035 2.780315 0.499889 19 1 0 1.180532 -0.485521 1.834032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363383 0.000000 3 C 2.447359 1.445459 0.000000 4 C 2.846939 2.481806 1.436833 0.000000 5 C 2.433932 2.815634 2.474117 1.449246 0.000000 6 C 1.437114 2.425815 2.831074 2.449650 1.362740 7 H 4.619129 3.450648 2.188203 2.785958 4.215834 8 H 1.087446 2.143352 3.445025 3.933790 3.399237 9 H 2.139776 1.090289 2.179099 3.456985 3.905822 10 C 3.719655 2.479032 1.403450 2.451681 3.753745 11 C 4.237409 3.764315 2.465097 1.399783 2.475365 12 H 3.431405 3.904408 3.449889 2.179911 1.088819 13 H 2.174751 3.394155 3.920890 3.447994 2.141171 14 H 4.869477 4.630263 3.447537 2.158902 2.703606 15 O 4.517262 3.546173 2.536009 2.923579 4.101038 16 S 4.993126 4.330367 3.200032 2.858856 3.848675 17 O 6.343510 5.678642 4.432348 3.924999 4.908047 18 H 4.066050 2.719276 2.169124 3.434130 4.617181 19 H 4.931363 4.225586 2.801688 2.171912 3.428477 6 7 8 9 10 6 C 0.000000 7 H 4.927232 0.000000 8 H 2.175944 5.569015 0.000000 9 H 3.426018 3.714010 2.494305 0.000000 10 C 4.224640 1.086825 4.615804 2.692546 0.000000 11 C 3.715819 2.675478 5.323262 4.632961 2.839093 12 H 2.139662 4.920616 4.306669 4.994548 4.621295 13 H 1.090360 6.009530 2.467749 4.304451 5.313740 14 H 4.056697 3.708451 5.931275 5.575793 3.920912 15 O 4.746232 2.184925 5.421196 3.881785 1.907061 16 S 4.782775 3.002158 5.973788 4.939962 2.998959 17 O 6.001651 3.711695 7.353570 6.284207 4.056913 18 H 4.857629 1.822302 4.785662 2.485914 1.086103 19 H 4.599078 2.126015 6.011664 4.937372 2.696284 11 12 13 14 15 11 C 0.000000 12 H 2.685362 0.000000 13 H 4.610326 2.490702 0.000000 14 H 1.083591 2.457601 4.771117 0.000000 15 O 2.819046 4.758667 5.752083 3.686811 0.000000 16 S 2.247256 4.179897 5.675656 2.740681 1.493606 17 O 2.875621 5.008909 6.848379 3.018560 2.634654 18 H 3.907161 5.558458 5.922391 4.984007 2.328495 19 H 1.086449 3.683274 5.545408 1.785511 2.877748 16 17 18 19 16 S 0.000000 17 O 1.433931 0.000000 18 H 3.704338 4.763765 0.000000 19 H 2.526952 2.835565 3.734654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0625867 0.7001156 0.5967047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5369443296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853545407557E-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=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-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=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-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 -0.000151788 -0.001617972 0.000546981 2 6 0.002482736 -0.000270667 0.001659350 3 6 -0.001057319 -0.003867719 -0.003126239 4 6 -0.002310113 0.001485485 -0.003221730 5 6 0.001329684 0.001104844 0.001655571 6 6 -0.000995910 0.001635685 0.000043529 7 1 -0.000709688 0.000195371 0.000708731 8 1 0.000044436 0.000086236 0.000062432 9 1 0.000150442 -0.000053155 0.000063929 10 6 0.017383596 -0.004869602 -0.014095920 11 6 0.010482608 0.004235144 -0.010976932 12 1 0.000040773 0.000075682 0.000046720 13 1 0.000063659 -0.000006605 0.000008856 14 1 0.000308059 0.000204521 -0.000584273 15 8 -0.016367599 0.008557734 0.014823847 16 16 -0.011008220 -0.007614595 0.011634174 17 8 -0.000107074 0.001615023 0.001372853 18 1 0.001038329 -0.000401116 -0.001224901 19 1 -0.000616609 -0.000494296 0.000603020 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383596 RMS 0.005498361 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 = 0.000003977 at pt 69 Maximum DWI gradient std dev = 0.008360062 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.07706 # 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 -3.057980 0.266876 -0.570811 2 6 0 -2.164485 1.196661 -0.118150 3 6 0 -0.933656 0.796940 0.515618 4 6 0 -0.640217 -0.597316 0.647944 5 6 0 -1.607554 -1.548525 0.150381 6 6 0 -2.770317 -1.130424 -0.431491 7 1 0 0.795657 1.594958 1.602079 8 1 0 -3.992758 0.560642 -1.042461 9 1 0 -2.364159 2.263088 -0.224619 10 6 0 0.084648 1.739242 0.791731 11 6 0 0.639006 -1.021390 1.058847 12 1 0 -1.382768 -2.608262 0.258698 13 1 0 -3.502949 -1.847388 -0.803130 14 1 0 0.868004 -2.080350 1.094546 15 8 0 1.346733 1.214419 -0.474306 16 16 0 1.910986 -0.180425 -0.559350 17 8 0 3.205502 -0.640749 -0.143594 18 1 0 -0.032174 2.775339 0.484634 19 1 0 1.173042 -0.491337 1.843127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366651 0.000000 3 C 2.444187 1.440964 0.000000 4 C 2.842141 2.475610 1.430932 0.000000 5 C 2.433009 2.813951 2.467537 1.445028 0.000000 6 C 1.433390 2.424982 2.825787 2.446775 1.365797 7 H 4.619066 3.446776 2.192659 2.788938 4.214775 8 H 1.087456 2.145100 3.441155 3.929104 3.400096 9 H 2.141518 1.090171 2.178045 3.451848 3.904032 10 C 3.728337 2.486137 1.414607 2.450634 3.752904 11 C 4.240651 3.763592 2.464688 1.408933 2.479962 12 H 3.429408 3.902631 3.444286 2.178714 1.088717 13 H 2.173035 3.395131 3.915716 3.444347 2.142668 14 H 4.867878 4.626599 3.443825 2.161845 2.702345 15 O 4.506512 3.529279 2.520795 2.913726 4.092909 16 S 4.989072 4.324406 3.194180 2.853068 3.841294 17 O 6.343304 5.675692 4.431043 3.926573 4.906729 18 H 4.069626 2.720721 2.174325 3.430917 4.614038 19 H 4.929861 4.223154 2.803590 2.174306 3.422681 6 7 8 9 10 6 C 0.000000 7 H 4.927401 0.000000 8 H 2.174246 5.567074 0.000000 9 H 3.423986 3.710480 2.493897 0.000000 10 C 4.228721 1.087665 4.623699 2.702599 0.000000 11 C 3.722429 2.676736 5.326495 4.631855 2.828383 12 H 2.141415 4.921104 4.306624 4.992672 4.619331 13 H 1.090368 6.009392 2.468967 4.304362 5.317739 14 H 4.058143 3.710891 5.930315 5.572480 3.910834 15 O 4.738166 2.181712 5.409287 3.864294 1.863101 16 S 4.778436 3.011266 5.969654 4.935552 2.974231 17 O 6.002756 3.721977 7.352975 6.281717 4.034715 18 H 4.857128 1.824085 4.787810 2.490702 1.086946 19 H 4.596999 2.133812 6.009889 4.937026 2.695463 11 12 13 14 15 11 C 0.000000 12 H 2.691833 0.000000 13 H 4.615736 2.490296 0.000000 14 H 1.084025 2.458313 4.770815 0.000000 15 O 2.801835 4.753983 5.744754 3.680487 0.000000 16 S 2.223448 4.172818 5.669999 2.726335 1.507052 17 O 2.859660 5.008509 6.847940 3.011534 2.646894 18 H 3.898121 5.555025 5.922349 4.975945 2.292906 19 H 1.086851 3.677492 5.541339 1.782802 2.882754 16 17 18 19 16 S 0.000000 17 O 1.435452 0.000000 18 H 3.688132 4.748355 0.000000 19 H 2.532415 2.846099 3.737542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0734494 0.7020740 0.5976210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7840806418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120447204491E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-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 -0.000269525 -0.002364627 0.000735242 2 6 0.003296401 -0.000306959 0.002441086 3 6 -0.001584267 -0.004980631 -0.004384669 4 6 -0.003213208 0.001659160 -0.004492985 5 6 0.001835609 0.001484548 0.002338243 6 6 -0.001483148 0.002274066 0.000006251 7 1 -0.000992769 0.000326075 0.000981515 8 1 0.000069049 0.000119252 0.000061157 9 1 0.000196161 -0.000071700 0.000079161 10 6 0.024074099 -0.006770588 -0.019484680 11 6 0.014218089 0.005796145 -0.014631611 12 1 0.000052266 0.000097787 0.000047866 13 1 0.000095196 -0.000016921 -0.000003391 14 1 0.000399862 0.000269676 -0.000761032 15 8 -0.022665075 0.012899968 0.020358063 16 16 -0.014555796 -0.011200550 0.015430583 17 8 0.000086693 0.001981596 0.001935906 18 1 0.001309418 -0.000512850 -0.001526362 19 1 -0.000869053 -0.000683447 0.000869656 ------------------------------------------------------------------- Cartesian Forces: Max 0.024074099 RMS 0.007566263 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 = 0.000001707 at pt 25 Maximum DWI gradient std dev = 0.005511413 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34637 # 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 -3.058209 0.264973 -0.570229 2 6 0 -2.161925 1.196446 -0.116178 3 6 0 -0.934941 0.793063 0.512116 4 6 0 -0.642773 -0.596084 0.644363 5 6 0 -1.606115 -1.547382 0.152235 6 6 0 -2.771512 -1.128622 -0.431492 7 1 0 0.787350 1.598014 1.612422 8 1 0 -3.992049 0.561757 -1.041955 9 1 0 -2.362409 2.262464 -0.223922 10 6 0 0.103587 1.733929 0.776267 11 6 0 0.650114 -1.016897 1.047443 12 1 0 -1.382329 -2.607392 0.259081 13 1 0 -3.502069 -1.847615 -0.803228 14 1 0 0.871700 -2.077860 1.087541 15 8 0 1.333325 1.222310 -0.462283 16 16 0 1.906739 -0.183821 -0.554852 17 8 0 3.205606 -0.639623 -0.142436 18 1 0 -0.020360 2.770726 0.470860 19 1 0 1.165240 -0.497381 1.851960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370084 0.000000 3 C 2.441028 1.436302 0.000000 4 C 2.837426 2.469699 1.425686 0.000000 5 C 2.432110 2.812395 2.461233 1.440550 0.000000 6 C 1.429528 2.424245 2.820685 2.443889 1.369032 7 H 4.618364 3.442025 2.196567 2.792214 4.213589 8 H 1.087503 2.146915 3.437230 3.924528 3.401064 9 H 2.143371 1.090044 2.176823 3.447081 3.902358 10 C 3.737358 2.493571 1.426025 2.450187 3.752266 11 C 4.244021 3.763040 2.464737 1.418137 2.484629 12 H 3.427362 3.900997 3.439081 2.177325 1.088631 13 H 2.171250 3.396223 3.910685 3.440556 2.144223 14 H 4.866339 4.623084 3.440533 2.164646 2.701068 15 O 4.495967 3.512440 2.505740 2.904511 4.085233 16 S 4.985214 4.318750 3.188709 2.847471 3.833982 17 O 6.343238 5.672938 4.430028 3.928227 4.905457 18 H 4.073229 2.721998 2.179292 3.428253 4.611095 19 H 4.928053 4.220503 2.805564 2.176452 3.416427 6 7 8 9 10 6 C 0.000000 7 H 4.927233 0.000000 8 H 2.172500 5.564369 0.000000 9 H 3.421976 3.706027 2.493453 0.000000 10 C 4.233094 1.088650 4.631863 2.713092 0.000000 11 C 3.729244 2.678768 5.329861 4.630970 2.817672 12 H 2.143241 4.921837 4.306604 4.990927 4.617630 13 H 1.090345 6.008897 2.470252 4.304320 5.321938 14 H 4.059742 3.714118 5.929451 5.569364 3.900850 15 O 4.730488 2.177991 5.397403 3.846711 1.818795 16 S 4.774296 3.020769 5.965640 4.931476 2.949746 17 O 6.004049 3.732896 7.352461 6.279454 4.012516 18 H 4.856748 1.825051 4.789830 2.495245 1.087927 19 H 4.594631 2.142630 6.007840 4.936632 2.694989 11 12 13 14 15 11 C 0.000000 12 H 2.698521 0.000000 13 H 4.621223 2.489791 0.000000 14 H 1.084597 2.459145 4.770522 0.000000 15 O 2.785696 4.749922 5.737745 3.675075 0.000000 16 S 2.200108 4.165832 5.664372 2.712222 1.521373 17 O 2.844062 5.008241 6.847539 3.004744 2.659799 18 H 3.889483 5.551934 5.922388 4.968386 2.258498 19 H 1.087428 3.671446 5.536870 1.780005 2.888133 16 17 18 19 16 S 0.000000 17 O 1.436975 0.000000 18 H 3.673574 4.734286 0.000000 19 H 2.537890 2.856736 3.740803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0837889 0.7039644 0.5984641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0218341979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166267758715E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-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=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382242 -0.003025731 0.000946048 2 6 0.003971279 -0.000283080 0.003189584 3 6 -0.001888139 -0.005606104 -0.005641938 4 6 -0.003786601 0.001475492 -0.005707379 5 6 0.002271611 0.001763073 0.002967183 6 6 -0.001953843 0.002809805 -0.000000476 7 1 -0.001258079 0.000469445 0.001144557 8 1 0.000095450 0.000151625 0.000055863 9 1 0.000233713 -0.000083927 0.000091334 10 6 0.030147952 -0.008642843 -0.024509288 11 6 0.017440315 0.007179128 -0.017850278 12 1 0.000054682 0.000110106 0.000045429 13 1 0.000124431 -0.000029309 -0.000015776 14 1 0.000504996 0.000328838 -0.000949864 15 8 -0.028386175 0.017226821 0.025499689 16 16 -0.017882081 -0.014765172 0.018950047 17 8 0.000259185 0.002376171 0.002476599 18 1 0.001518577 -0.000600992 -0.001742736 19 1 -0.001085032 -0.000853347 0.001051402 ------------------------------------------------------------------- Cartesian Forces: Max 0.030147952 RMS 0.009472301 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 = 0.000004963 at pt 27 Maximum DWI gradient std dev = 0.004458156 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.61570 # 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 -3.058459 0.263051 -0.569615 2 6 0 -2.159451 1.196302 -0.114130 3 6 0 -0.936095 0.789637 0.508489 4 6 0 -0.645103 -0.595270 0.640713 5 6 0 -1.604689 -1.546307 0.154114 6 6 0 -2.772765 -1.126858 -0.431483 7 1 0 0.778651 1.601569 1.621585 8 1 0 -3.991290 0.562899 -1.041574 9 1 0 -2.360730 2.261892 -0.223263 10 6 0 0.122556 1.728463 0.760697 11 6 0 0.661011 -1.012437 1.036264 12 1 0 -1.381986 -2.606633 0.259382 13 1 0 -3.501154 -1.847884 -0.803380 14 1 0 0.875564 -2.075414 1.080351 15 8 0 1.319911 1.230663 -0.450204 16 16 0 1.902513 -0.187387 -0.550383 17 8 0 3.205745 -0.638496 -0.141251 18 1 0 -0.009327 2.766356 0.458235 19 1 0 1.157444 -0.503490 1.860096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373550 0.000000 3 C 2.438039 1.431653 0.000000 4 C 2.833001 2.464298 1.421312 0.000000 5 C 2.431257 2.810982 2.455450 1.435986 0.000000 6 C 1.425675 2.423621 2.816000 2.441134 1.372320 7 H 4.616969 3.436480 2.199675 2.795583 4.212233 8 H 1.087579 2.148717 3.433413 3.920257 3.402100 9 H 2.145262 1.089911 2.175449 3.442848 3.900819 10 C 3.746468 2.501215 1.437270 2.450190 3.751725 11 C 4.247373 3.762570 2.465110 1.427033 2.489298 12 H 3.425330 3.899522 3.434461 2.175774 1.088563 13 H 2.169487 3.397396 3.906027 3.436783 2.145769 14 H 4.864910 4.619765 3.437682 2.167150 2.699912 15 O 4.485606 3.495724 2.490614 2.895757 4.077996 16 S 4.981416 4.313289 3.183313 2.841729 3.826675 17 O 6.343228 5.670322 4.429060 3.929678 4.904247 18 H 4.076791 2.723179 2.183768 3.426082 4.608333 19 H 4.925944 4.217659 2.807477 2.178186 3.409871 6 7 8 9 10 6 C 0.000000 7 H 4.926658 0.000000 8 H 2.170782 5.560898 0.000000 9 H 3.420052 3.700703 2.492977 0.000000 10 C 4.237574 1.089812 4.640092 2.723864 0.000000 11 C 3.736066 2.681317 5.333198 4.630179 2.806849 12 H 2.145063 4.922693 4.306610 4.989331 4.616061 13 H 1.090293 6.007988 2.471608 4.304342 5.326150 14 H 4.061490 3.717866 5.928704 5.566438 3.890846 15 O 4.723161 2.173210 5.385581 3.829106 1.774188 16 S 4.770216 3.029995 5.961637 4.927597 2.925348 17 O 6.005440 3.743831 7.351956 6.277310 3.990246 18 H 4.856470 1.825109 4.791730 2.499604 1.089082 19 H 4.591999 2.152125 6.005526 4.936119 2.694677 11 12 13 14 15 11 C 0.000000 12 H 2.705336 0.000000 13 H 4.626650 2.489184 0.000000 14 H 1.085310 2.460227 4.770312 0.000000 15 O 2.770421 4.746430 5.731043 3.670175 0.000000 16 S 2.177035 4.158894 5.658699 2.697881 1.536336 17 O 2.828788 5.008128 6.847156 2.997797 2.673122 18 H 3.881075 5.549121 5.922478 4.961129 2.224969 19 H 1.088196 3.665269 5.532092 1.777190 2.893297 16 17 18 19 16 S 0.000000 17 O 1.438508 0.000000 18 H 3.660197 4.721133 0.000000 19 H 2.542726 2.866907 3.744124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0937824 0.7058282 0.5992583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2576833947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221142556961E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459969 -0.003452229 0.001181079 2 6 0.004401532 -0.000211727 0.003783093 3 6 -0.001770079 -0.005616297 -0.006758676 4 6 -0.003807781 0.000963548 -0.006725319 5 6 0.002544107 0.001882180 0.003438068 6 6 -0.002316812 0.003133871 0.000058222 7 1 -0.001452195 0.000594790 0.001152138 8 1 0.000119694 0.000180098 0.000051830 9 1 0.000258845 -0.000087565 0.000102869 10 6 0.034696495 -0.010300217 -0.028536554 11 6 0.019705117 0.008230501 -0.020353561 12 1 0.000045500 0.000110100 0.000043614 13 1 0.000145997 -0.000041664 -0.000023502 14 1 0.000623082 0.000378708 -0.001145290 15 8 -0.032689254 0.020851045 0.029597508 16 16 -0.020802263 -0.017814478 0.021958601 17 8 0.000331322 0.002832085 0.002933601 18 1 0.001646281 -0.000658261 -0.001859637 19 1 -0.001219620 -0.000974488 0.001101916 ------------------------------------------------------------------- Cartesian Forces: Max 0.034696495 RMS 0.010973896 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 = 0.000006901 at pt 28 Maximum DWI gradient std dev = 0.003718759 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.88503 # 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 -3.058711 0.261180 -0.568937 2 6 0 -2.157077 1.196218 -0.112038 3 6 0 -0.936948 0.786720 0.504710 4 6 0 -0.647048 -0.594877 0.636975 5 6 0 -1.603316 -1.545326 0.155993 6 6 0 -2.774040 -1.125172 -0.431424 7 1 0 0.769843 1.605456 1.629285 8 1 0 -3.990484 0.564084 -1.041248 9 1 0 -2.359108 2.261381 -0.222595 10 6 0 0.141429 1.722790 0.744993 11 6 0 0.671672 -1.007991 1.025152 12 1 0 -1.381768 -2.605994 0.259653 13 1 0 -3.500229 -1.848190 -0.803540 14 1 0 0.879787 -2.072957 1.072694 15 8 0 1.306563 1.239359 -0.438047 16 16 0 1.898201 -0.191108 -0.545848 17 8 0 3.205870 -0.637293 -0.140031 18 1 0 0.001077 2.762165 0.446523 19 1 0 1.149897 -0.509557 1.867234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376952 0.000000 3 C 2.435321 1.427158 0.000000 4 C 2.828990 2.459519 1.417867 0.000000 5 C 2.430466 2.809725 2.450324 1.431483 0.000000 6 C 1.421943 2.423119 2.811865 2.438604 1.375567 7 H 4.614877 3.430240 2.201848 2.798879 4.210688 8 H 1.087671 2.150444 3.429816 3.916400 3.403170 9 H 2.147138 1.089775 2.173967 3.439218 3.899431 10 C 3.755478 2.508966 1.448053 2.450498 3.751217 11 C 4.250609 3.762122 2.465666 1.435398 2.493940 12 H 3.423360 3.898215 3.430515 2.174115 1.088507 13 H 2.167815 3.398626 3.901882 3.433150 2.147257 14 H 4.863633 4.616670 3.435242 2.169285 2.698988 15 O 4.475443 3.479216 2.475281 2.887333 4.071210 16 S 4.977558 4.307917 3.177718 2.835558 3.819307 17 O 6.343201 5.667782 4.427917 3.930714 4.903103 18 H 4.080244 2.724300 2.187615 3.424335 4.605753 19 H 4.923551 4.214649 2.809222 2.179410 3.403137 6 7 8 9 10 6 C 0.000000 7 H 4.925643 0.000000 8 H 2.169149 5.556701 0.000000 9 H 3.418263 3.694595 2.492468 0.000000 10 C 4.242028 1.091167 4.648221 2.734774 0.000000 11 C 3.742764 2.684160 5.336397 4.629394 2.795855 12 H 2.146822 4.923580 4.306639 4.987895 4.614548 13 H 1.090218 6.006649 2.473039 4.304443 5.330246 14 H 4.063388 3.721909 5.928092 5.563695 3.880755 15 O 4.716182 2.167016 5.373877 3.811574 1.729401 16 S 4.766068 3.038427 5.957545 4.923807 2.900952 17 O 6.006851 3.754282 7.351395 6.275198 3.967878 18 H 4.856281 1.824254 4.793494 2.503793 1.090452 19 H 4.589128 2.162022 6.002957 4.935443 2.694403 11 12 13 14 15 11 C 0.000000 12 H 2.712236 0.000000 13 H 4.631934 2.488478 0.000000 14 H 1.086152 2.461665 4.770253 0.000000 15 O 2.755834 4.743486 5.724666 3.665504 0.000000 16 S 2.153999 4.151952 5.652909 2.682947 1.551738 17 O 2.813757 5.008189 6.846772 2.990401 2.686634 18 H 3.872801 5.546559 5.922599 4.954052 2.192190 19 H 1.089145 3.659056 5.527083 1.774394 2.897857 16 17 18 19 16 S 0.000000 17 O 1.440058 0.000000 18 H 3.647698 4.708616 0.000000 19 H 2.546436 2.876188 3.747316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1035841 0.7076997 0.6000239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4974881005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282372955625E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-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 -0.000488082 -0.003585122 0.001437107 2 6 0.004565654 -0.000114331 0.004160763 3 6 -0.001203771 -0.005121037 -0.007658353 4 6 -0.003268292 0.000274658 -0.007498724 5 6 0.002622736 0.001829956 0.003702837 6 6 -0.002525368 0.003214211 0.000196527 7 1 -0.001545834 0.000680864 0.001014540 8 1 0.000138663 0.000202379 0.000053400 9 1 0.000270290 -0.000083114 0.000116527 10 6 0.037214383 -0.011538711 -0.031136880 11 6 0.020888382 0.008880779 -0.022055336 12 1 0.000025410 0.000098477 0.000046229 13 1 0.000156653 -0.000051812 -0.000023291 14 1 0.000746047 0.000415607 -0.001333170 15 8 -0.035063493 0.023340187 0.032208783 16 16 -0.023218473 -0.020088659 0.024346137 17 8 0.000258851 0.003361002 0.003278093 18 1 0.001682307 -0.000679372 -0.001877516 19 1 -0.001256063 -0.001035962 0.001022327 ------------------------------------------------------------------- Cartesian Forces: Max 0.037214383 RMS 0.011937502 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 = 0.000007644 at pt 19 Maximum DWI gradient std dev = 0.003119500 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.15436 # 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 -3.058951 0.259410 -0.568161 2 6 0 -2.154801 1.196190 -0.109920 3 6 0 -0.937379 0.784296 0.500734 4 6 0 -0.648502 -0.594870 0.633101 5 6 0 -1.602016 -1.544456 0.157858 6 6 0 -2.775315 -1.123589 -0.431281 7 1 0 0.761149 1.609544 1.635383 8 1 0 -3.989633 0.565321 -1.040909 9 1 0 -2.357532 2.260937 -0.221866 10 6 0 0.160075 1.716916 0.729182 11 6 0 0.682131 -1.003541 1.013945 12 1 0 -1.381703 -2.605485 0.259947 13 1 0 -3.499318 -1.848525 -0.803660 14 1 0 0.884515 -2.070454 1.064360 15 8 0 1.293388 1.248308 -0.425834 16 16 0 1.893705 -0.194989 -0.541155 17 8 0 3.205933 -0.635940 -0.138765 18 1 0 0.010904 2.758146 0.435577 19 1 0 1.142771 -0.515534 1.873190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380228 0.000000 3 C 2.432922 1.422909 0.000000 4 C 2.825436 2.455384 1.415298 0.000000 5 C 2.429752 2.808633 2.445894 1.427151 0.000000 6 C 1.418404 2.422743 2.808324 2.436347 1.378711 7 H 4.612118 3.423406 2.203057 2.801986 4.208960 8 H 1.087769 2.152056 3.426495 3.912992 3.404250 9 H 2.148958 1.089642 2.172431 3.436188 3.898207 10 C 3.764247 2.516724 1.458210 2.450997 3.750724 11 C 4.253681 3.761659 2.466285 1.443136 2.498561 12 H 3.421484 3.897078 3.427247 2.172418 1.088459 13 H 2.166281 3.399895 3.898297 3.429735 2.148657 14 H 4.862542 4.613820 3.433158 2.171054 2.698380 15 O 4.465539 3.463023 2.459707 2.879165 4.064923 16 S 4.973531 4.302527 3.171682 2.828710 3.811791 17 O 6.343091 5.665245 4.426405 3.931175 4.902016 18 H 4.083526 2.725354 2.190792 3.422945 4.603372 19 H 4.920895 4.211497 2.810733 2.180086 3.396307 6 7 8 9 10 6 C 0.000000 7 H 4.924194 0.000000 8 H 2.167633 5.551835 0.000000 9 H 3.416638 3.687798 2.491927 0.000000 10 C 4.246370 1.092711 4.656123 2.745688 0.000000 11 C 3.749270 2.687126 5.339395 4.628564 2.784694 12 H 2.148481 4.924440 4.306686 4.986628 4.613070 13 H 1.090128 6.004894 2.474540 4.304630 5.334148 14 H 4.065446 3.726080 5.927629 5.561133 3.870573 15 O 4.709594 2.159256 5.362379 3.794238 1.684653 16 S 4.761735 3.045708 5.953276 4.920014 2.876562 17 O 6.008219 3.763877 7.350719 6.273034 3.945442 18 H 4.856164 1.822550 4.795080 2.507776 1.092070 19 H 4.586035 2.172129 6.000150 4.934590 2.694119 11 12 13 14 15 11 C 0.000000 12 H 2.719218 0.000000 13 H 4.637047 2.487679 0.000000 14 H 1.087108 2.463550 4.770403 0.000000 15 O 2.741793 4.741111 5.718668 3.660880 0.000000 16 S 2.130729 4.144943 5.646927 2.667117 1.567414 17 O 2.798830 5.008441 6.846374 2.982335 2.700116 18 H 3.864628 5.544253 5.922735 4.947115 2.160187 19 H 1.090249 3.652864 5.521900 1.771632 2.901610 16 17 18 19 16 S 0.000000 17 O 1.441630 0.000000 18 H 3.635925 4.696584 0.000000 19 H 2.548669 2.884285 3.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1133191 0.7096071 0.6007768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7454446467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346809864394E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-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 -0.000465651 -0.003441988 0.001707321 2 6 0.004502503 -0.000011487 0.004315855 3 6 -0.000298457 -0.004339835 -0.008320680 4 6 -0.002301512 -0.000421406 -0.008048808 5 6 0.002530517 0.001629645 0.003762275 6 6 -0.002574569 0.003078197 0.000411199 7 1 -0.001535379 0.000719123 0.000778433 8 1 0.000150430 0.000217198 0.000063254 9 1 0.000268937 -0.000072661 0.000134482 10 6 0.037526258 -0.012155129 -0.032053710 11 6 0.021085972 0.009119716 -0.022986784 12 1 -0.000002720 0.000077951 0.000055801 13 1 0.000155265 -0.000057948 -0.000013385 14 1 0.000861359 0.000436147 -0.001496810 15 8 -0.035278140 0.024508194 0.033073537 16 16 -0.025082410 -0.021538762 0.026068849 17 8 0.000034304 0.003955224 0.003511058 18 1 0.001624260 -0.000659987 -0.001804820 19 1 -0.001200968 -0.001042192 0.000842932 ------------------------------------------------------------------- Cartesian Forces: Max 0.037526258 RMS 0.012317052 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 = 0.000007781 at pt 29 Maximum DWI gradient std dev = 0.002780184 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.42369 # 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 -3.059168 0.257771 -0.567248 2 6 0 -2.152605 1.196209 -0.107778 3 6 0 -0.937301 0.782304 0.496488 4 6 0 -0.649396 -0.595195 0.629001 5 6 0 -1.600798 -1.543715 0.159705 6 6 0 -2.776578 -1.122118 -0.431014 7 1 0 0.752724 1.613739 1.639858 8 1 0 -3.988741 0.566625 -1.040486 9 1 0 -2.355994 2.260565 -0.221013 10 6 0 0.178341 1.710914 0.713353 11 6 0 0.692475 -0.999067 1.002451 12 1 0 -1.381816 -2.605116 0.260323 13 1 0 -3.498448 -1.848878 -0.803688 14 1 0 0.889873 -2.067884 1.055156 15 8 0 1.280537 1.257445 -0.413636 16 16 0 1.888913 -0.199069 -0.536204 17 8 0 3.205886 -0.634355 -0.137430 18 1 0 0.020125 2.754339 0.425310 19 1 0 1.136182 -0.521426 1.877857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383343 0.000000 3 C 2.430841 1.418949 0.000000 4 C 2.822333 2.451858 1.413489 0.000000 5 C 2.429127 2.807708 2.442133 1.423058 0.000000 6 C 1.415101 2.422492 2.805356 2.434375 1.381721 7 H 4.608740 3.416064 2.203353 2.804847 4.207069 8 H 1.087866 2.153537 3.423462 3.910018 3.405330 9 H 2.150701 1.089514 2.170888 3.433710 3.897154 10 C 3.772668 2.524378 1.467653 2.451612 3.750263 11 C 4.256574 3.761160 2.466871 1.450240 2.503190 12 H 3.419723 3.896112 3.424614 2.170747 1.088415 13 H 2.164911 3.401197 3.895260 3.426575 2.149960 14 H 4.861665 4.611224 3.431362 2.172503 2.698152 15 O 4.456005 3.447283 2.443950 2.871238 4.059225 16 S 4.969222 4.297000 3.164969 2.820927 3.804003 17 O 6.342833 5.662620 4.424339 3.930922 4.900962 18 H 4.086572 2.726298 2.193320 3.421860 4.601218 19 H 4.917992 4.208222 2.811978 2.180223 3.389421 6 7 8 9 10 6 C 0.000000 7 H 4.922336 0.000000 8 H 2.166252 5.546367 0.000000 9 H 3.415192 3.680400 2.491351 0.000000 10 C 4.250552 1.094426 4.663681 2.756449 0.000000 11 C 3.755568 2.690107 5.342169 4.627659 2.773429 12 H 2.150021 4.925253 4.306751 4.985534 4.611663 13 H 1.090028 6.002757 2.476108 4.304907 5.337819 14 H 4.067682 3.730286 5.927329 5.558752 3.860365 15 O 4.703488 2.149970 5.351212 3.777262 1.640297 16 S 4.757088 3.051629 5.948731 4.916134 2.852277 17 O 6.009491 3.772358 7.349865 6.270730 3.923028 18 H 4.856105 1.820108 4.796422 2.511471 1.093955 19 H 4.582729 2.182341 5.997117 4.933560 2.693858 11 12 13 14 15 11 C 0.000000 12 H 2.726321 0.000000 13 H 4.641999 2.486795 0.000000 14 H 1.088169 2.465958 4.770810 0.000000 15 O 2.728180 4.739380 5.713150 3.656198 0.000000 16 S 2.106874 4.137775 5.640663 2.650090 1.583217 17 O 2.783806 5.008903 6.845952 2.973413 2.713331 18 H 3.856579 5.542239 5.922871 4.940344 2.129122 19 H 1.091491 3.646710 5.516576 1.768908 2.904507 16 17 18 19 16 S 0.000000 17 O 1.443230 0.000000 18 H 3.624844 4.684975 0.000000 19 H 2.549158 2.890988 3.753147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1230899 0.7115768 0.6015305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044202125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411215851555E-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=5.64D-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=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-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 -0.000398887 -0.003078039 0.001983290 2 6 0.004270016 0.000079990 0.004268098 3 6 0.000779963 -0.003484254 -0.008750985 4 6 -0.001081089 -0.001000559 -0.008424072 5 6 0.002314467 0.001320373 0.003640574 6 6 -0.002481328 0.002778678 0.000691125 7 1 -0.001434555 0.000710595 0.000502576 8 1 0.000153936 0.000223936 0.000082818 9 1 0.000256511 -0.000058579 0.000158167 10 6 0.035630031 -0.011968605 -0.031134167 11 6 0.020468162 0.008963225 -0.023211688 12 1 -0.000035080 0.000051833 0.000073636 13 1 0.000141897 -0.000058833 0.000007237 14 1 0.000955544 0.000437068 -0.001621053 15 8 -0.033260915 0.024320349 0.032043883 16 16 -0.026356107 -0.022230882 0.027089286 17 8 -0.000325228 0.004596695 0.003651426 18 1 0.001475566 -0.000597669 -0.001652537 19 1 -0.001072904 -0.001005323 0.000602386 ------------------------------------------------------------------- Cartesian Forces: Max 0.035630031 RMS 0.012113298 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= -0.0010858180 Current lowest Hessian eigenvalue = 0.0002130819 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007741 at pt 29 Maximum DWI gradient std dev = 0.002570789 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.69300 # 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 -3.059350 0.256283 -0.566144 2 6 0 -2.150453 1.196271 -0.105600 3 6 0 -0.936639 0.780655 0.491860 4 6 0 -0.649658 -0.595804 0.624532 5 6 0 -1.599652 -1.543117 0.161542 6 6 0 -2.777824 -1.120761 -0.430572 7 1 0 0.744659 1.617985 1.642794 8 1 0 -3.987812 0.568013 -1.039888 9 1 0 -2.354481 2.260263 -0.219947 10 6 0 0.196009 1.704927 0.697675 11 6 0 0.702847 -0.994540 0.990417 12 1 0 -1.382137 -2.604898 0.260857 13 1 0 -3.497651 -1.849233 -0.803551 14 1 0 0.895995 -2.065239 1.044852 15 8 0 1.268239 1.266724 -0.401585 16 16 0 1.883684 -0.203429 -0.530869 17 8 0 3.205674 -0.632431 -0.135985 18 1 0 0.028640 2.750831 0.415690 19 1 0 1.130210 -0.527303 1.881152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386280 0.000000 3 C 2.429042 1.415288 0.000000 4 C 2.819641 2.448880 1.412303 0.000000 5 C 2.428598 2.806955 2.438978 1.419243 0.000000 6 C 1.412051 2.422363 2.802897 2.432677 1.384584 7 H 4.604793 3.408283 2.202846 2.807461 4.205052 8 H 1.087957 2.154877 3.420692 3.907434 3.406408 9 H 2.152354 1.089395 2.169374 3.431717 3.896280 10 C 3.780631 2.531771 1.476323 2.452318 3.749883 11 C 4.259293 3.760616 2.467345 1.456755 2.507883 12 H 3.418089 3.895317 3.422544 2.169158 1.088373 13 H 2.163717 3.402525 3.892710 3.423678 2.151165 14 H 4.861021 4.608886 3.429790 2.173695 2.698352 15 O 4.447032 3.432204 2.428166 2.863608 4.054271 16 S 4.964491 4.291186 3.157312 2.811891 3.795765 17 O 6.342347 5.659785 4.421510 3.929798 4.899901 18 H 4.089309 2.727058 2.195258 3.421062 4.599339 19 H 4.914843 4.204836 2.812961 2.179843 3.382467 6 7 8 9 10 6 C 0.000000 7 H 4.920108 0.000000 8 H 2.165016 5.540353 0.000000 9 H 3.413929 3.672463 2.490741 0.000000 10 C 4.254543 1.096278 4.670767 2.766844 0.000000 11 C 3.761677 2.693071 5.344717 4.626660 2.762192 12 H 2.151437 4.926028 4.306837 4.984619 4.610417 13 H 1.089925 6.000283 2.477739 4.305275 5.341241 14 H 4.070118 3.734511 5.927202 5.556552 3.850280 15 O 4.698037 2.139393 5.340571 3.760879 1.596894 16 S 4.751970 3.056098 5.943794 4.912076 2.828318 17 O 6.010615 3.779553 7.348765 6.268177 3.900809 18 H 4.856092 1.817088 4.797425 2.514747 1.096104 19 H 4.579191 2.192653 5.993859 4.932364 2.693733 11 12 13 14 15 11 C 0.000000 12 H 2.733619 0.000000 13 H 4.646828 2.485838 0.000000 14 H 1.089341 2.468961 4.771517 0.000000 15 O 2.714894 4.738436 5.708281 3.651399 0.000000 16 S 2.081957 4.130312 5.633986 2.631494 1.599011 17 O 2.768401 5.009603 6.845496 2.963432 2.725983 18 H 3.848724 5.540587 5.922995 4.933830 2.099314 19 H 1.092866 3.640556 5.511101 1.766210 2.906625 16 17 18 19 16 S 0.000000 17 O 1.444864 0.000000 18 H 3.614528 4.673794 0.000000 19 H 2.547638 2.896108 3.755956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1329834 0.7136386 0.6022969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2761900439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472444270109E-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=8.94D-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=9.45D-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=7.26D-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 -0.000297120 -0.002557317 0.002255112 2 6 0.003918078 0.000146828 0.004041666 3 6 0.001863114 -0.002704102 -0.008954102 4 6 0.000236300 -0.001398488 -0.008671131 5 6 0.002025392 0.000943397 0.003365350 6 6 -0.002269143 0.002370442 0.001023920 7 1 -0.001265777 0.000661851 0.000242403 8 1 0.000148324 0.000222145 0.000112876 9 1 0.000234661 -0.000042901 0.000188385 10 6 0.031612588 -0.010845514 -0.028304216 11 6 0.019185625 0.008427838 -0.022771520 12 1 -0.000067694 0.000023295 0.000100069 13 1 0.000117015 -0.000053711 0.000039698 14 1 0.001015297 0.000415130 -0.001692924 15 8 -0.029034173 0.022823553 0.029056786 16 16 -0.026984147 -0.022263428 0.027336608 17 8 -0.000788912 0.005262983 0.003726418 18 1 0.001244354 -0.000492485 -0.001432138 19 1 -0.000893783 -0.000939515 0.000336741 ------------------------------------------------------------------- Cartesian Forces: Max 0.031612588 RMS 0.011354723 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 = 0.000007643 at pt 29 Maximum DWI gradient std dev = 0.002598060 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96229 # 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 -3.059486 0.254968 -0.564765 2 6 0 -2.148300 1.196369 -0.103363 3 6 0 -0.935301 0.779247 0.486676 4 6 0 -0.649180 -0.596659 0.619459 5 6 0 -1.598560 -1.542682 0.163380 6 6 0 -2.779055 -1.119514 -0.429875 7 1 0 0.736983 1.622263 1.644364 8 1 0 -3.986857 0.569510 -1.038979 9 1 0 -2.352978 2.260036 -0.218530 10 6 0 0.212729 1.699208 0.682450 11 6 0 0.713446 -0.989932 0.977506 12 1 0 -1.382707 -2.604854 0.261661 13 1 0 -3.496975 -1.849570 -0.803127 14 1 0 0.903045 -2.062533 1.033126 15 8 0 1.256877 1.276109 -0.389915 16 16 0 1.877820 -0.208211 -0.524988 17 8 0 3.205221 -0.630004 -0.134357 18 1 0 0.036250 2.747776 0.406746 19 1 0 1.124929 -0.533314 1.882970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389023 0.000000 3 C 2.427459 1.411915 0.000000 4 C 2.817309 2.446382 1.411600 0.000000 5 C 2.428177 2.806380 2.436348 1.415730 0.000000 6 C 1.409268 2.422349 2.800855 2.431223 1.387296 7 H 4.600318 3.400117 2.201693 2.809892 4.202970 8 H 1.088041 2.156066 3.418129 3.905183 3.407490 9 H 2.153910 1.089286 2.167916 3.430140 3.895596 10 C 3.787976 2.538663 1.484126 2.453133 3.749674 11 C 4.261852 3.760024 2.467646 1.462741 2.512709 12 H 3.416599 3.894698 3.420957 2.167701 1.088329 13 H 2.162705 3.403870 3.890558 3.421034 2.152277 14 H 4.860629 4.606817 3.428388 2.174698 2.699025 15 O 4.438951 3.418144 2.412660 2.856422 4.050338 16 S 4.959143 4.284887 3.148363 2.801139 3.786804 17 O 6.341528 5.656570 4.417646 3.927564 4.898770 18 H 4.091639 2.727515 2.196681 3.420571 4.597811 19 H 4.911427 4.201352 2.813717 2.178976 3.375383 6 7 8 9 10 6 C 0.000000 7 H 4.917553 0.000000 8 H 2.163931 5.533831 0.000000 9 H 3.412853 3.664013 2.490095 0.000000 10 C 4.258313 1.098200 4.677185 2.776535 0.000000 11 C 3.767635 2.696075 5.347048 4.625554 2.751227 12 H 2.152729 4.926811 4.306954 4.983891 4.609493 13 H 1.089820 5.997520 2.479427 4.305734 5.344405 14 H 4.072778 3.738838 5.927261 5.554542 3.840599 15 O 4.693544 2.128005 5.330790 3.745470 1.555385 16 S 4.746157 3.059123 5.938306 4.907730 2.805117 17 O 6.011531 3.785334 7.347324 6.265221 3.879099 18 H 4.856111 1.813699 4.797954 2.517395 1.098477 19 H 4.575365 2.203168 5.990356 4.931019 2.693977 11 12 13 14 15 11 C 0.000000 12 H 2.741215 0.000000 13 H 4.651589 2.484826 0.000000 14 H 1.090648 2.472637 4.772564 0.000000 15 O 2.701869 4.738547 5.704360 3.646474 0.000000 16 S 2.055321 4.122348 5.626708 2.610826 1.614627 17 O 2.752223 5.010583 6.845001 2.952147 2.737630 18 H 3.841201 5.539417 5.923096 4.927754 2.071329 19 H 1.094387 3.634303 5.505420 1.763512 2.908166 16 17 18 19 16 S 0.000000 17 O 1.446546 0.000000 18 H 3.605186 4.663107 0.000000 19 H 2.543777 2.899409 3.758991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1430668 0.7158305 0.6030877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5611589693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527602738098E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172819 -0.001942366 0.002509658 2 6 0.003478549 0.000179040 0.003654443 3 6 0.002802415 -0.002080222 -0.008918743 4 6 0.001520829 -0.001597263 -0.008819576 5 6 0.001710131 0.000536915 0.002956929 6 6 -0.001961196 0.001901502 0.001398073 7 1 -0.001054593 0.000582476 0.000042475 8 1 0.000132341 0.000211086 0.000153994 9 1 0.000204415 -0.000027230 0.000225138 10 6 0.025686838 -0.008742894 -0.023630268 11 6 0.017329195 0.007513101 -0.021652342 12 1 -0.000096549 -0.000004820 0.000134422 13 1 0.000080935 -0.000042352 0.000085845 14 1 0.001026696 0.000366373 -0.001699782 15 8 -0.022759310 0.020139393 0.024194977 16 16 -0.026870448 -0.021712275 0.026677650 17 8 -0.001316824 0.005927801 0.003766541 18 1 0.000945075 -0.000349797 -0.001156348 19 1 -0.000685681 -0.000858467 0.000076913 ------------------------------------------------------------------- Cartesian Forces: Max 0.026870448 RMS 0.010109962 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002962512 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.23150 # 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 -3.059557 0.253853 -0.562975 2 6 0 -2.146092 1.196492 -0.101046 3 6 0 -0.933159 0.777964 0.480680 4 6 0 -0.647776 -0.597743 0.613409 5 6 0 -1.597487 -1.542449 0.165223 6 6 0 -2.780268 -1.118374 -0.428785 7 1 0 0.729680 1.626592 1.644844 8 1 0 -3.985913 0.571145 -1.037523 9 1 0 -2.351485 2.259890 -0.216537 10 6 0 0.227876 1.694201 0.668229 11 6 0 0.724487 -0.985259 0.963293 12 1 0 -1.383582 -2.605020 0.262916 13 1 0 -3.496518 -1.849847 -0.802181 14 1 0 0.911199 -2.059844 1.019547 15 8 0 1.247132 1.285544 -0.379048 16 16 0 1.871042 -0.213638 -0.518358 17 8 0 3.204412 -0.626807 -0.132416 18 1 0 0.042593 2.745432 0.398625 19 1 0 1.120437 -0.539719 1.883134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391533 0.000000 3 C 2.426001 1.408821 0.000000 4 C 2.815277 2.444315 1.411252 0.000000 5 C 2.427884 2.806005 2.434165 1.412547 0.000000 6 C 1.406776 2.422436 2.799114 2.429969 1.389840 7 H 4.595345 3.391634 2.200109 2.812278 4.200928 8 H 1.088119 2.157078 3.415702 3.903208 3.408585 9 H 2.155358 1.089192 2.166533 3.428922 3.895129 10 C 3.794428 2.544646 1.490861 2.454135 3.749782 11 C 4.264257 3.759399 2.467724 1.468228 2.517725 12 H 3.415281 3.894275 3.419778 2.166429 1.088282 13 H 2.161877 3.405205 3.888694 3.418625 2.153297 14 H 4.860501 4.605049 3.427125 2.175566 2.700198 15 O 4.432357 3.405758 2.398007 2.849985 4.047917 16 S 4.952913 4.277847 3.137657 2.787987 3.776733 17 O 6.340209 5.652724 4.412341 3.923831 4.897471 18 H 4.093406 2.727495 2.197670 3.420462 4.596766 19 H 4.907704 4.197811 2.814325 2.177647 3.368055 6 7 8 9 10 6 C 0.000000 7 H 4.914724 0.000000 8 H 2.163011 5.526832 0.000000 9 H 3.411975 3.655049 2.489423 0.000000 10 C 4.261801 1.100071 4.682612 2.784945 0.000000 11 C 3.773448 2.699316 5.349161 4.624348 2.741020 12 H 2.153903 4.927691 4.307121 4.983378 4.609162 13 H 1.089721 5.994524 2.481148 4.306277 5.347289 14 H 4.075654 3.743495 5.927507 5.552757 3.831867 15 O 4.690549 2.116651 5.322472 3.731730 1.517456 16 S 4.739331 3.060816 5.932059 4.902975 2.783492 17 O 6.012143 3.789559 7.345411 6.261636 3.858481 18 H 4.856146 1.810236 4.797802 2.519085 1.100955 19 H 4.571139 2.214131 5.986574 4.929572 2.695006 11 12 13 14 15 11 C 0.000000 12 H 2.749201 0.000000 13 H 4.656318 2.483791 0.000000 14 H 1.092135 2.477040 4.773967 0.000000 15 O 2.689160 4.740175 5.701924 3.641502 0.000000 16 S 2.026148 4.113596 5.618580 2.587456 1.629790 17 O 2.734793 5.011916 6.844478 2.939293 2.747518 18 H 3.834304 5.538928 5.923161 4.922468 2.046207 19 H 1.096080 3.627766 5.499421 1.760779 2.909485 16 17 18 19 16 S 0.000000 17 O 1.448287 0.000000 18 H 3.597245 4.653074 0.000000 19 H 2.537105 2.900513 3.762676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1533446 0.7181994 0.6039129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8567737294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574398738053E-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=9.45D-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=3.09D-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 -0.000045588 -0.001299327 0.002726765 2 6 0.002968800 0.000171095 0.003118831 3 6 0.003473726 -0.001630883 -0.008612535 4 6 0.002648013 -0.001608186 -0.008869986 5 6 0.001413202 0.000137887 0.002426027 6 6 -0.001583385 0.001414850 0.001799351 7 1 -0.000827635 0.000484677 -0.000069166 8 1 0.000103947 0.000189418 0.000206390 9 1 0.000166166 -0.000012924 0.000266584 10 6 0.018388075 -0.005810123 -0.017516205 11 6 0.014924280 0.006192006 -0.019765565 12 1 -0.000117203 -0.000029734 0.000174031 13 1 0.000033818 -0.000025361 0.000148385 14 1 0.000973576 0.000285454 -0.001626767 15 8 -0.014939235 0.016537228 0.017888842 16 16 -0.025858016 -0.020591573 0.024893536 17 8 -0.001855611 0.006555014 0.003803962 18 1 0.000605060 -0.000184676 -0.000845161 19 1 -0.000471991 -0.000774843 -0.000147319 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858016 RMS 0.008530315 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 = 0.000006461 at pt 29 Maximum DWI gradient std dev = 0.003692241 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 3.50049 # 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 -3.059549 0.252991 -0.560573 2 6 0 -2.143793 1.196622 -0.098663 3 6 0 -0.930042 0.776689 0.473567 4 6 0 -0.645166 -0.599045 0.605846 5 6 0 -1.596375 -1.542482 0.167024 6 6 0 -2.781449 -1.117357 -0.427072 7 1 0 0.722728 1.631006 1.644640 8 1 0 -3.985094 0.572909 -1.035107 9 1 0 -2.350045 2.259838 -0.213618 10 6 0 0.240386 1.690635 0.655952 11 6 0 0.736026 -0.980725 0.947473 12 1 0 -1.384823 -2.605455 0.264892 13 1 0 -3.496480 -1.850000 -0.800258 14 1 0 0.920453 -2.057445 1.003752 15 8 0 1.240169 1.294881 -0.369694 16 16 0 1.863044 -0.219977 -0.510845 17 8 0 3.203071 -0.622425 -0.129951 18 1 0 0.047058 2.744197 0.391667 19 1 0 1.116899 -0.546914 1.881412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393704 0.000000 3 C 2.424563 1.406052 0.000000 4 C 2.813494 2.442670 1.411133 0.000000 5 C 2.427756 2.805877 2.432390 1.409765 0.000000 6 C 1.404642 2.422594 2.797547 2.428842 1.392149 7 H 4.589935 3.383007 2.198390 2.814845 4.199121 8 H 1.088193 2.157855 3.413352 3.901452 3.409688 9 H 2.156666 1.089120 2.165263 3.428024 3.894938 10 C 3.799516 2.549078 1.496149 2.455472 3.750438 11 C 4.266456 3.758803 2.467564 1.473119 2.522849 12 H 3.414208 3.894098 3.418958 2.165416 1.088230 13 H 2.161234 3.406451 3.886996 3.416433 2.154205 14 H 4.860622 4.603681 3.426039 2.176333 2.701801 15 O 4.428267 3.396220 2.385252 2.844842 4.047799 16 S 4.945513 4.269823 3.124698 2.771608 3.765117 17 O 6.338155 5.647908 4.405040 3.918019 4.895854 18 H 4.094371 2.726763 2.198299 3.420864 4.596406 19 H 4.903658 4.194369 2.814946 2.175927 3.360378 6 7 8 9 10 6 C 0.000000 7 H 4.911695 0.000000 8 H 2.162284 5.519439 0.000000 9 H 3.411323 3.645612 2.488767 0.000000 10 C 4.264885 1.101687 4.686542 2.791142 0.000000 11 C 3.778978 2.703213 5.351017 4.623118 2.732546 12 H 2.154951 4.928801 4.307367 4.983142 4.609840 13 H 1.089634 5.991381 2.482819 4.306882 5.349842 14 H 4.078615 3.748934 5.927909 5.551314 3.825122 15 O 4.689947 2.106720 5.316709 3.720906 1.485980 16 S 4.731133 3.061467 5.924883 4.897749 2.764936 17 O 6.012297 3.791995 7.342878 6.257119 3.839973 18 H 4.856170 1.807115 4.796710 2.519341 1.103275 19 H 4.566358 2.225931 5.982510 4.928155 2.697528 11 12 13 14 15 11 C 0.000000 12 H 2.757475 0.000000 13 H 4.660935 2.482811 0.000000 14 H 1.093850 2.482041 4.775645 0.000000 15 O 2.677213 4.744039 5.701887 3.636848 0.000000 16 S 1.993890 4.103768 5.609388 2.561010 1.643987 17 O 2.715793 5.013690 6.843993 2.924878 2.754364 18 H 3.828660 5.539416 5.923175 4.918662 2.025759 19 H 1.097952 3.620683 5.492964 1.758005 2.911165 16 17 18 19 16 S 0.000000 17 O 1.450075 0.000000 18 H 3.591471 4.643990 0.000000 19 H 2.527155 2.898861 3.767667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1636075 0.7207811 0.6047708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1530157449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611809353505E-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=8.29D-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=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050602 -0.000714323 0.002875670 2 6 0.002411869 0.000126635 0.002460396 3 6 0.003786653 -0.001315866 -0.008001236 4 6 0.003456470 -0.001462671 -0.008773537 5 6 0.001180086 -0.000210113 0.001783232 6 6 -0.001179780 0.000956497 0.002197990 7 1 -0.000613679 0.000385116 -0.000091745 8 1 0.000061013 0.000155792 0.000268419 9 1 0.000120861 -0.000001639 0.000306053 10 6 0.010930934 -0.002574335 -0.011048259 11 6 0.011978228 0.004432739 -0.016977030 12 1 -0.000124284 -0.000048225 0.000211299 13 1 -0.000023149 -0.000005313 0.000229064 14 1 0.000839353 0.000167686 -0.001458323 15 8 -0.006796576 0.012585321 0.011273060 16 16 -0.023748708 -0.018835151 0.021716060 17 8 -0.002324505 0.007086560 0.003868302 18 1 0.000277529 -0.000028321 -0.000538771 19 1 -0.000282917 -0.000700390 -0.000300643 ------------------------------------------------------------------- Cartesian Forces: Max 0.023748708 RMS 0.006883042 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 = 0.000004923 at pt 33 Maximum DWI gradient std dev = 0.004424778 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 = 0.26855 NET REACTION COORDINATE UP TO THIS POINT = 3.76904 # 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 -3.059474 0.252440 -0.557346 2 6 0 -2.141432 1.196733 -0.096343 3 6 0 -0.925856 0.775358 0.465184 4 6 0 -0.641146 -0.600512 0.596287 5 6 0 -1.595147 -1.542863 0.168594 6 6 0 -2.782558 -1.116509 -0.424439 7 1 0 0.716155 1.635535 1.644240 8 1 0 -3.984689 0.574679 -1.031117 9 1 0 -2.348801 2.259891 -0.209407 10 6 0 0.249074 1.689351 0.646668 11 6 0 0.747490 -0.977012 0.930541 12 1 0 -1.386407 -2.606211 0.267843 13 1 0 -3.497222 -1.849942 -0.796594 14 1 0 0.930093 -2.056031 0.986136 15 8 0 1.237415 1.303837 -0.362605 16 16 0 1.853789 -0.227324 -0.502731 17 8 0 3.201018 -0.616367 -0.126680 18 1 0 0.049015 2.744477 0.386289 19 1 0 1.114412 -0.555376 1.877852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395355 0.000000 3 C 2.423084 1.403743 0.000000 4 C 2.811886 2.441451 1.411122 0.000000 5 C 2.427829 2.806066 2.431062 1.407502 0.000000 6 C 1.402985 2.422762 2.796055 2.427710 1.394063 7 H 4.584246 3.374609 2.196880 2.817868 4.197840 8 H 1.088265 2.158321 3.411106 3.899846 3.410748 9 H 2.157771 1.089077 2.164182 3.427409 3.895101 10 C 3.802742 2.551324 1.499593 2.457336 3.751920 11 C 4.268294 3.758394 2.467275 1.477088 2.527587 12 H 3.413499 3.894236 3.418487 2.164744 1.088178 13 H 2.160757 3.407455 3.885383 3.414434 2.154942 14 H 4.860866 4.602880 3.425303 2.176996 2.703433 15 O 4.427936 3.391014 2.375767 2.841657 4.050837 16 S 4.936933 4.260854 3.109446 2.751692 3.751863 17 O 6.335145 5.641810 4.395258 3.909624 4.893749 18 H 4.094314 2.725162 2.198643 3.421897 4.596950 19 H 4.899396 4.191403 2.815880 2.174036 3.352373 6 7 8 9 10 6 C 0.000000 7 H 4.908581 0.000000 8 H 2.161780 5.511887 0.000000 9 H 3.410932 3.635903 2.488227 0.000000 10 C 4.267423 1.102821 4.688518 2.794160 0.000000 11 C 3.783737 2.708459 5.352510 4.622125 2.727360 12 H 2.155853 4.930279 4.307717 4.983263 4.611958 13 H 1.089573 5.988220 2.484232 4.307480 5.352040 14 H 4.081201 3.755866 5.928324 5.550464 3.821899 15 O 4.692769 2.099801 5.314974 3.714627 1.464265 16 S 4.721492 3.061689 5.916944 4.892243 2.751340 17 O 6.011820 3.792329 7.339685 6.251415 3.824706 18 H 4.856161 1.804791 4.794563 2.517777 1.105040 19 H 4.560898 2.239034 5.978291 4.927091 2.702485 11 12 13 14 15 11 C 0.000000 12 H 2.765317 0.000000 13 H 4.665039 2.482037 0.000000 14 H 1.095772 2.486929 4.777208 0.000000 15 O 2.667306 4.750830 5.705389 3.633492 0.000000 16 S 1.959641 4.092891 5.599336 2.532608 1.656504 17 O 2.695845 5.015934 6.843750 2.909999 2.756552 18 H 3.825384 5.541149 5.923150 4.917417 2.012109 19 H 1.099913 3.612776 5.485958 1.755305 2.914010 16 17 18 19 16 S 0.000000 17 O 1.451824 0.000000 18 H 3.588756 4.636111 0.000000 19 H 2.514254 2.894097 3.774767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1731993 0.7235369 0.6056261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276606812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640663058003E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=9.43D-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=5.60D-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=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-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 0.000068567 -0.000294861 0.002925859 2 6 0.001873085 0.000065987 0.001756392 3 6 0.003727801 -0.001050894 -0.007124291 4 6 0.003742111 -0.001217998 -0.008411750 5 6 0.001039705 -0.000456232 0.001067667 6 6 -0.000836840 0.000576932 0.002529119 7 1 -0.000442205 0.000304127 -0.000063523 8 1 0.000005414 0.000112259 0.000333296 9 1 0.000073641 0.000004228 0.000328261 10 6 0.005187216 0.000021806 -0.005974004 11 6 0.008641703 0.002314396 -0.013313143 12 1 -0.000113056 -0.000056837 0.000229861 13 1 -0.000084544 0.000011978 0.000321770 14 1 0.000623699 0.000020710 -0.001196204 15 8 -0.000290065 0.009141890 0.006163745 16 16 -0.020488102 -0.016375188 0.017113314 17 8 -0.002612878 0.007442397 0.003964164 18 1 0.000041003 0.000077937 -0.000304503 19 1 -0.000156255 -0.000642638 -0.000346028 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488102 RMS 0.005429813 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 = 0.000002995 at pt 33 Maximum DWI gradient std dev = 0.004154296 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.03718 # 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 -3.059433 0.252166 -0.553163 2 6 0 -2.139078 1.196799 -0.094311 3 6 0 -0.920721 0.774023 0.455674 4 6 0 -0.635959 -0.602042 0.584715 5 6 0 -1.593719 -1.543628 0.169591 6 6 0 -2.783620 -1.115880 -0.420654 7 1 0 0.709914 1.640274 1.643916 8 1 0 -3.985147 0.576204 -1.024890 9 1 0 -2.347941 2.260018 -0.203869 10 6 0 0.254033 1.690495 0.640285 11 6 0 0.757526 -0.975307 0.914228 12 1 0 -1.388118 -2.607269 0.271669 13 1 0 -3.499204 -1.849647 -0.790299 14 1 0 0.938412 -2.056679 0.968332 15 8 0 1.239382 1.312262 -0.357595 16 16 0 1.843786 -0.235353 -0.494954 17 8 0 3.198196 -0.608256 -0.122341 18 1 0 0.048661 2.746238 0.382248 19 1 0 1.112558 -0.565545 1.873328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.421606 1.402005 0.000000 4 C 2.810278 2.440548 1.411133 0.000000 5 C 2.428078 2.806600 2.430284 1.405780 0.000000 6 C 1.401849 2.422895 2.794652 2.426365 1.395429 7 H 4.578425 3.366729 2.195741 2.821571 4.197332 8 H 1.088336 2.158492 3.409093 3.898225 3.411657 9 H 2.158633 1.089064 2.163362 3.426972 3.895644 10 C 3.804230 2.551538 1.501349 2.459858 3.754370 11 C 4.269555 3.758392 2.467172 1.479765 2.530973 12 H 3.413211 3.894717 3.418400 2.164411 1.088128 13 H 2.160381 3.408104 3.883899 3.412529 2.155437 14 H 4.860912 4.602746 3.425210 2.177561 2.704236 15 O 4.431913 3.390669 2.370053 2.840670 4.057153 16 S 4.927739 4.251444 3.092738 2.729337 3.737599 17 O 6.331181 5.634315 4.382953 3.898809 4.891073 18 H 4.093365 2.722879 2.198801 3.423548 4.598433 19 H 4.895102 4.189344 2.817518 2.172365 3.344145 6 7 8 9 10 6 C 0.000000 7 H 4.905468 0.000000 8 H 2.161462 5.504396 0.000000 9 H 3.410791 3.626137 2.487921 0.000000 10 C 4.269504 1.103461 4.688827 2.794140 0.000000 11 C 3.787002 2.715875 5.353533 4.621838 2.726729 12 H 2.156613 4.932183 4.308147 4.983761 4.615551 13 H 1.089546 5.985117 2.485141 4.307975 5.354060 14 H 4.082635 3.765114 5.928443 5.550499 3.823258 15 O 4.699404 2.096181 5.318154 3.713590 1.452493 16 S 4.711023 3.062419 5.908969 4.886939 2.743168 17 O 6.010724 3.790396 7.336073 6.244460 3.812342 18 H 4.856174 1.803391 4.791732 2.514685 1.106054 19 H 4.554715 2.253972 5.974099 4.926825 2.710568 11 12 13 14 15 11 C 0.000000 12 H 2.771276 0.000000 13 H 4.667936 2.481623 0.000000 14 H 1.097730 2.490227 4.777874 0.000000 15 O 2.661333 4.760510 5.713063 3.632964 0.000000 16 S 1.926990 4.081532 5.589339 2.505621 1.667118 17 O 2.676953 5.018524 6.844150 2.897261 2.753305 18 H 3.825623 5.544060 5.923206 4.919671 2.005361 19 H 1.101737 3.603794 5.478337 1.752947 2.918778 16 17 18 19 16 S 0.000000 17 O 1.453384 0.000000 18 H 3.589128 4.628911 0.000000 19 H 2.500496 2.886937 3.784588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1812644 0.7263300 0.6064127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6574513715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662890773991E-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=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-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 -0.000018735 -0.000094367 0.002884730 2 6 0.001444978 0.000016902 0.001119907 3 6 0.003401282 -0.000777690 -0.006148439 4 6 0.003412487 -0.000957081 -0.007644369 5 6 0.000948642 -0.000576213 0.000361316 6 6 -0.000661630 0.000299807 0.002708535 7 1 -0.000327872 0.000251261 -0.000039626 8 1 -0.000052338 0.000068318 0.000389853 9 1 0.000035788 0.000003140 0.000314761 10 6 0.002193465 0.001312745 -0.003279921 11 6 0.005350215 0.000175213 -0.009268596 12 1 -0.000085088 -0.000055012 0.000210191 13 1 -0.000140068 0.000020892 0.000405746 14 1 0.000367291 -0.000122014 -0.000885359 15 8 0.003396741 0.006698492 0.003570209 16 16 -0.016450486 -0.013352813 0.011744111 17 8 -0.002642988 0.007567887 0.004034482 18 1 -0.000059579 0.000117962 -0.000192137 19 1 -0.000112104 -0.000597429 -0.000285394 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450486 RMS 0.004214362 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003464311 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.30543 # 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 -3.059634 0.252021 -0.547902 2 6 0 -2.136706 1.196815 -0.092761 3 6 0 -0.914840 0.772800 0.445194 4 6 0 -0.630324 -0.603579 0.571670 5 6 0 -1.592099 -1.544747 0.169648 6 6 0 -2.784876 -1.115498 -0.415635 7 1 0 0.703741 1.645426 1.643533 8 1 0 -3.986925 0.577322 -1.015816 9 1 0 -2.347470 2.260144 -0.197530 10 6 0 0.256935 1.693233 0.635307 11 6 0 0.764803 -0.976686 0.900453 12 1 0 -1.389619 -2.608557 0.275652 13 1 0 -3.502867 -1.849197 -0.780730 14 1 0 0.943626 -2.060270 0.952178 15 8 0 1.245368 1.320283 -0.353370 16 16 0 1.833784 -0.243503 -0.488605 17 8 0 3.194722 -0.597808 -0.116729 18 1 0 0.047256 2.748884 0.378254 19 1 0 1.110312 -0.577771 1.869232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396991 0.000000 3 C 2.420246 1.400764 0.000000 4 C 2.808387 2.439687 1.411157 0.000000 5 C 2.428355 2.807421 2.430150 1.404432 0.000000 6 C 1.401104 2.423048 2.793515 2.424649 1.396255 7 H 4.572413 3.359183 2.194834 2.826065 4.197669 8 H 1.088409 2.158498 3.407414 3.896333 3.412285 9 H 2.159281 1.089067 2.162802 3.426538 3.896485 10 C 3.804826 2.550692 1.502130 2.463051 3.757695 11 C 4.270101 3.758900 2.467623 1.481110 2.532144 12 H 3.413223 3.895474 3.418733 2.164276 1.088084 13 H 2.160041 3.408501 3.882736 3.410579 2.155677 14 H 4.860351 4.603145 3.425962 2.178085 2.703335 15 O 4.439828 3.394347 2.367265 2.841684 4.066099 16 S 4.918800 4.242169 3.075676 2.706597 3.723333 17 O 6.326538 5.625422 4.368389 3.886503 4.887981 18 H 4.092048 2.720379 2.198867 3.425716 4.600681 19 H 4.890761 4.188281 2.820137 2.171209 3.335664 6 7 8 9 10 6 C 0.000000 7 H 4.902379 0.000000 8 H 2.161198 5.496847 0.000000 9 H 3.410843 3.616252 2.487829 0.000000 10 C 4.271540 1.103830 4.688476 2.792478 0.000000 11 C 3.788347 2.726054 5.354058 4.622648 2.730695 12 H 2.157277 4.934534 4.308563 4.984539 4.620161 13 H 1.089550 5.982056 2.485472 4.308334 5.356312 14 H 4.082307 3.777261 5.927919 5.551497 3.828933 15 O 4.709541 2.094445 5.326136 3.717003 1.446919 16 S 4.700821 3.064484 5.901894 4.882198 2.738717 17 O 6.009404 3.786239 7.332486 6.236210 3.800660 18 H 4.856405 1.802643 4.788917 2.510998 1.106544 19 H 4.547775 2.271310 5.969889 4.927629 2.721816 11 12 13 14 15 11 C 0.000000 12 H 2.773970 0.000000 13 H 4.669117 2.481610 0.000000 14 H 1.099458 2.490450 4.776905 0.000000 15 O 2.660654 4.772275 5.724856 3.636432 0.000000 16 S 1.899937 4.070368 5.580630 2.483723 1.676290 17 O 2.661337 5.021281 6.845770 2.889427 2.745005 18 H 3.829808 5.547730 5.923593 4.925528 2.002909 19 H 1.103197 3.593500 5.469940 1.751163 2.925886 16 17 18 19 16 S 0.000000 17 O 1.454640 0.000000 18 H 3.591309 4.620811 0.000000 19 H 2.488884 2.879098 3.797333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1874539 0.7290008 0.6070653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8344511151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680160092334E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=8.42D-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=8.80D-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= 15 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193849 -0.000046773 0.002799000 2 6 0.001155391 -0.000015952 0.000600309 3 6 0.002946098 -0.000529539 -0.005229382 4 6 0.002638268 -0.000754814 -0.006450952 5 6 0.000795336 -0.000596134 -0.000244374 6 6 -0.000699309 0.000106483 0.002694033 7 1 -0.000258034 0.000214437 -0.000038362 8 1 -0.000099313 0.000036397 0.000429603 9 1 0.000017815 -0.000002631 0.000259227 10 6 0.001181471 0.001514403 -0.002290908 11 6 0.002640565 -0.001487718 -0.005680950 12 1 -0.000051116 -0.000047681 0.000147052 13 1 -0.000180989 0.000023039 0.000454482 14 1 0.000137428 -0.000218605 -0.000597345 15 8 0.004902620 0.004971186 0.002730168 16 16 -0.012322052 -0.010186018 0.006795051 17 8 -0.002428780 0.007459565 0.003982467 18 1 -0.000057934 0.000108832 -0.000178284 19 1 -0.000123617 -0.000548477 -0.000180835 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322052 RMS 0.003220149 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003494035 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 = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 4.57373 # 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 -3.060368 0.251879 -0.541458 2 6 0 -2.134254 1.196766 -0.091883 3 6 0 -0.908504 0.771727 0.433952 4 6 0 -0.625179 -0.605166 0.558264 5 6 0 -1.590550 -1.546143 0.168519 6 6 0 -2.786769 -1.115375 -0.409524 7 1 0 0.697448 1.650949 1.642835 8 1 0 -3.990333 0.578125 -1.003552 9 1 0 -2.347072 2.260183 -0.191535 10 6 0 0.259375 1.696430 0.630362 11 6 0 0.768708 -0.981355 0.890188 12 1 0 -1.390676 -2.610005 0.278514 13 1 0 -3.508506 -1.848682 -0.768018 14 1 0 0.944916 -2.066805 0.938731 15 8 0 1.254479 1.327753 -0.348821 16 16 0 1.824537 -0.251170 -0.484338 17 8 0 3.190900 -0.584970 -0.109863 18 1 0 0.046216 2.751590 0.372900 19 1 0 1.106868 -0.591810 1.866443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397360 0.000000 3 C 2.419129 1.399866 0.000000 4 C 2.806076 2.438638 1.411226 0.000000 5 C 2.428439 2.808375 2.430671 1.403311 0.000000 6 C 1.400588 2.423359 2.792935 2.422684 1.396651 7 H 4.566149 3.351726 2.193972 2.831200 4.198803 8 H 1.088486 2.158445 3.406108 3.894061 3.412510 9 H 2.159749 1.089072 2.162456 3.425980 3.897445 10 C 3.805336 2.549659 1.502530 2.466775 3.761623 11 C 4.269929 3.759768 2.468701 1.481422 2.530986 12 H 3.413298 3.896358 3.419468 2.164169 1.088049 13 H 2.159749 3.408883 3.882175 3.408655 2.155733 14 H 4.858966 4.603731 3.427423 2.178610 2.700537 15 O 4.451125 3.400983 2.366515 2.844660 4.076899 16 S 4.911071 4.233505 3.059263 2.685785 3.710255 17 O 6.321783 5.615351 4.352180 3.874179 4.885040 18 H 4.090901 2.718079 2.198881 3.428257 4.603400 19 H 4.886272 4.187949 2.823648 2.170598 3.327125 6 7 8 9 10 6 C 0.000000 7 H 4.899439 0.000000 8 H 2.160874 5.489045 0.000000 9 H 3.411047 3.606271 2.487769 0.000000 10 C 4.273945 1.104119 4.688316 2.790502 0.000000 11 C 3.787958 2.738718 5.354129 4.624475 2.738149 12 H 2.157867 4.937344 4.308837 4.985415 4.625132 13 H 1.089569 5.979104 2.485362 4.308600 5.359125 14 H 4.080255 3.791925 5.926617 5.553153 3.837577 15 O 4.722737 2.093188 5.338414 3.723619 1.443937 16 S 4.692184 3.068102 5.896611 4.878007 2.735952 17 O 6.008632 3.780024 7.329501 6.226612 3.787685 18 H 4.857100 1.802290 4.786680 2.507568 1.106836 19 H 4.540326 2.290762 5.965490 4.929385 2.735358 11 12 13 14 15 11 C 0.000000 12 H 2.773010 0.000000 13 H 4.668668 2.481944 0.000000 14 H 1.100731 2.487155 4.774257 0.000000 15 O 2.665163 4.785011 5.740338 3.643713 0.000000 16 S 1.880762 4.060005 5.574393 2.468884 1.684140 17 O 2.650328 5.024185 6.849246 2.887876 2.732277 18 H 3.837246 5.551601 5.924546 4.934041 2.002023 19 H 1.104162 3.582228 5.460933 1.749997 2.934946 16 17 18 19 16 S 0.000000 17 O 1.455542 0.000000 18 H 3.593585 4.610285 0.000000 19 H 2.481382 2.872111 3.812345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1920949 0.7313475 0.6075127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9597026298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693797219940E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-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=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418499 -0.000040648 0.002698425 2 6 0.000961331 -0.000049795 0.000184800 3 6 0.002450648 -0.000379024 -0.004408082 4 6 0.001750244 -0.000644973 -0.005048190 5 6 0.000515861 -0.000559941 -0.000666811 6 6 -0.000894984 -0.000015115 0.002516880 7 1 -0.000212020 0.000177636 -0.000048238 8 1 -0.000128998 0.000022556 0.000449059 9 1 0.000021377 -0.000008009 0.000174006 10 6 0.000966306 0.001191033 -0.001980385 11 6 0.000866486 -0.002327893 -0.003234262 12 1 -0.000026310 -0.000041974 0.000059691 13 1 -0.000203660 0.000024961 0.000454650 14 1 -0.000013979 -0.000250027 -0.000388739 15 8 0.005299325 0.003580421 0.002500857 16 16 -0.008736319 -0.007401791 0.003276079 17 8 -0.002038928 0.007128653 0.003758233 18 1 -0.000017606 0.000074930 -0.000199633 19 1 -0.000140276 -0.000480999 -0.000098340 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736319 RMS 0.002489380 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003272444 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 = 0.26833 NET REACTION COORDINATE UP TO THIS POINT = 4.84206 # 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 -3.061932 0.251755 -0.533867 2 6 0 -2.131726 1.196607 -0.091853 3 6 0 -0.902134 0.770673 0.422382 4 6 0 -0.621231 -0.606924 0.545707 5 6 0 -1.589557 -1.547716 0.166260 6 6 0 -2.789745 -1.115456 -0.402665 7 1 0 0.691074 1.656401 1.641678 8 1 0 -3.995429 0.578946 -0.988302 9 1 0 -2.346199 2.260088 -0.187248 10 6 0 0.262048 1.699181 0.624908 11 6 0 0.769710 -0.988327 0.882881 12 1 0 -1.391430 -2.611586 0.279103 13 1 0 -3.516088 -1.848076 -0.753217 14 1 0 0.942940 -2.075214 0.927767 15 8 0 1.265859 1.334203 -0.343642 16 16 0 1.816625 -0.257938 -0.482005 17 8 0 3.187201 -0.570156 -0.102071 18 1 0 0.046299 2.753642 0.365654 19 1 0 1.102319 -0.606608 1.864724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397643 0.000000 3 C 2.418350 1.399198 0.000000 4 C 2.803539 2.437376 1.411343 0.000000 5 C 2.428201 2.809249 2.431681 1.402399 0.000000 6 C 1.400202 2.423888 2.793074 2.420840 1.396773 7 H 4.559724 3.344359 2.193059 2.836536 4.200536 8 H 1.088568 2.158359 3.405181 3.891617 3.412319 9 H 2.160051 1.089078 2.162251 3.425273 3.898313 10 C 3.806133 2.548819 1.502818 2.470744 3.765785 11 C 4.269246 3.760635 2.470061 1.481172 2.528359 12 H 3.413242 3.897176 3.420469 2.164013 1.088029 13 H 2.159551 3.409392 3.882349 3.407030 2.155731 14 H 4.856970 4.604130 3.429108 2.179100 2.696607 15 O 4.465161 3.409679 2.367394 2.849566 4.088870 16 S 4.905385 4.225801 3.044274 2.668544 3.699439 17 O 6.317725 5.604689 4.335381 3.863304 4.883138 18 H 4.090193 2.716149 2.198843 3.430950 4.606241 19 H 4.881702 4.187938 2.827558 2.170353 3.319135 6 7 8 9 10 6 C 0.000000 7 H 4.896798 0.000000 8 H 2.160473 5.480968 0.000000 9 H 3.411369 3.596448 2.487546 0.000000 10 C 4.276860 1.104406 4.688654 2.788757 0.000000 11 C 3.786622 2.752553 5.353897 4.626690 2.747175 12 H 2.158355 4.940561 4.308900 4.986208 4.629933 13 H 1.089583 5.976378 2.485049 4.308825 5.362515 14 H 4.077269 3.807631 5.924810 5.554866 3.847258 15 O 4.738379 2.091813 5.354171 3.732115 1.441851 16 S 4.686179 3.072717 5.893783 4.874058 2.733548 17 O 6.009292 3.772117 7.327756 6.215790 3.772918 18 H 4.858331 1.802195 4.785192 2.504665 1.107090 19 H 4.533006 2.310862 5.960900 4.931614 2.749520 11 12 13 14 15 11 C 0.000000 12 H 2.769484 0.000000 13 H 4.667338 2.482499 0.000000 14 H 1.101520 2.481480 4.770768 0.000000 15 O 2.672951 4.797734 5.758617 3.653065 0.000000 16 S 1.868800 4.050995 5.571348 2.460341 1.690385 17 O 2.643720 5.027582 6.855009 2.891794 2.715971 18 H 3.846190 5.555198 5.926068 4.943459 2.001308 19 H 1.104696 3.571122 5.452021 1.749312 2.944550 16 17 18 19 16 S 0.000000 17 O 1.456128 0.000000 18 H 3.594745 4.596919 0.000000 19 H 2.477689 2.866416 3.828011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1961210 0.7331691 0.6076890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0408341642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704900999610E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647250 -0.000009137 0.002574307 2 6 0.000808022 -0.000091512 -0.000133530 3 6 0.001965768 -0.000340086 -0.003678122 4 6 0.001013476 -0.000609697 -0.003780081 5 6 0.000162398 -0.000499822 -0.000871324 6 6 -0.001132028 -0.000059313 0.002265157 7 1 -0.000178031 0.000137745 -0.000059125 8 1 -0.000142508 0.000023107 0.000448003 9 1 0.000037180 -0.000009697 0.000083867 10 6 0.000906570 0.000748029 -0.001821027 11 6 -0.000027539 -0.002430004 -0.001968212 12 1 -0.000019837 -0.000039906 -0.000018975 13 1 -0.000210672 0.000029305 0.000418146 14 1 -0.000081583 -0.000232915 -0.000268445 15 8 0.005151895 0.002442164 0.002322769 16 16 -0.005931246 -0.005297437 0.001352266 17 8 -0.001555272 0.006601964 0.003406414 18 1 0.000018187 0.000036748 -0.000212620 19 1 -0.000137532 -0.000399537 -0.000059470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006601964 RMS 0.001983704 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003181864 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 = 0.26864 NET REACTION COORDINATE UP TO THIS POINT = 5.11070 # 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 -3.064538 0.251773 -0.525265 2 6 0 -2.129192 1.196299 -0.092722 3 6 0 -0.896094 0.769422 0.410852 4 6 0 -0.618646 -0.608988 0.534443 5 6 0 -1.589545 -1.549375 0.163199 6 6 0 -2.794059 -1.115584 -0.395312 7 1 0 0.684660 1.661323 1.640027 8 1 0 -4.002093 0.580160 -0.970583 9 1 0 -2.344425 2.259875 -0.185478 10 6 0 0.264984 1.701029 0.618910 11 6 0 0.768881 -0.996265 0.877089 12 1 0 -1.392399 -2.613306 0.277178 13 1 0 -3.525405 -1.847239 -0.737377 14 1 0 0.939124 -2.084228 0.918175 15 8 0 1.278660 1.339357 -0.337986 16 16 0 1.810318 -0.263754 -0.480925 17 8 0 3.184085 -0.553968 -0.093706 18 1 0 0.047472 2.754683 0.356798 19 1 0 1.097201 -0.621147 1.863239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417939 1.398693 0.000000 4 C 2.801122 2.436011 1.411477 0.000000 5 C 2.427699 2.809883 2.432905 1.401712 0.000000 6 C 1.399898 2.424544 2.793819 2.419402 1.396769 7 H 4.553219 3.337129 2.192063 2.841696 4.202572 8 H 1.088648 2.158246 3.404617 3.889331 3.411858 9 H 2.160206 1.089093 2.162111 3.424467 3.898950 10 C 3.807257 2.548187 1.503091 2.474695 3.769892 11 C 4.268407 3.761210 2.471268 1.480750 2.525419 12 H 3.413011 3.897792 3.421555 2.163832 1.088029 13 H 2.159455 3.410003 3.883121 3.405884 2.155763 14 H 4.854867 4.604165 3.430557 2.179502 2.692624 15 O 4.481214 3.419660 2.369628 2.856037 4.101531 16 S 4.902240 4.219265 3.031070 2.655188 3.691448 17 O 6.315122 5.594136 4.319005 3.854654 4.883071 18 H 4.089890 2.714497 2.198749 3.433592 4.608928 19 H 4.877193 4.187900 2.831313 2.170248 3.312152 6 7 8 9 10 6 C 0.000000 7 H 4.894416 0.000000 8 H 2.160054 5.472646 0.000000 9 H 3.411734 3.586933 2.487106 0.000000 10 C 4.280153 1.104709 4.689434 2.787179 0.000000 11 C 3.785206 2.766214 5.353616 4.628625 2.756078 12 H 2.158718 4.944086 4.308786 4.986812 4.634349 13 H 1.089585 5.973836 2.484730 4.309025 5.366263 14 H 4.074331 3.822953 5.923006 5.556166 3.856449 15 O 4.755740 2.090223 5.372421 3.741304 1.440138 16 S 4.683293 3.077574 5.893733 4.870101 2.730947 17 O 6.012037 3.763040 7.327778 6.204077 3.756859 18 H 4.859932 1.802255 4.784293 2.502013 1.107339 19 H 4.526304 2.330168 5.956214 4.933793 2.762868 11 12 13 14 15 11 C 0.000000 12 H 2.765112 0.000000 13 H 4.666000 2.483122 0.000000 14 H 1.101968 2.475238 4.767499 0.000000 15 O 2.681681 4.810044 5.778663 3.662534 0.000000 16 S 1.861549 4.043824 5.571637 2.455724 1.695010 17 O 2.640319 5.032160 6.863245 2.899215 2.697221 18 H 3.854964 5.558316 5.927930 4.952297 2.000424 19 H 1.104989 3.561235 5.443804 1.748926 2.953286 16 17 18 19 16 S 0.000000 17 O 1.456502 0.000000 18 H 3.594492 4.581318 0.000000 19 H 2.476161 2.861684 3.842854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2005709 0.7343592 0.6075519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0892703083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714164524555E-01 A.U. after 16 cycles NFock= 15 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=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=5.45D-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 -0.000834154 0.000055038 0.002408718 2 6 0.000659371 -0.000127341 -0.000348016 3 6 0.001522803 -0.000363678 -0.003048795 4 6 0.000505413 -0.000607370 -0.002842867 5 6 -0.000173121 -0.000429968 -0.000896662 6 6 -0.001319757 -0.000036723 0.002020234 7 1 -0.000152023 0.000099840 -0.000066718 8 1 -0.000143577 0.000030140 0.000429022 9 1 0.000052425 -0.000008886 0.000010876 10 6 0.000812682 0.000364399 -0.001662328 11 6 -0.000369328 -0.002155795 -0.001440524 12 1 -0.000029113 -0.000037853 -0.000067991 13 1 -0.000208070 0.000034839 0.000369540 14 1 -0.000095739 -0.000196469 -0.000207782 15 8 0.004671862 0.001577211 0.002081219 16 16 -0.003764039 -0.003807687 0.000507821 17 8 -0.001048996 0.005925857 0.003011757 18 1 0.000036212 0.000005259 -0.000207343 19 1 -0.000122853 -0.000320811 -0.000050159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925857 RMS 0.001613162 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 = 0.003654106 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.37960 # 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 -3.068272 0.252084 -0.515819 2 6 0 -2.126779 1.195852 -0.094402 3 6 0 -0.890610 0.767812 0.399494 4 6 0 -0.617233 -0.611441 0.524181 5 6 0 -1.590745 -1.551055 0.159719 6 6 0 -2.799792 -1.115566 -0.387490 7 1 0 0.678135 1.665454 1.637914 8 1 0 -4.010139 0.582018 -0.950954 9 1 0 -2.341690 2.259604 -0.186241 10 6 0 0.267953 1.701874 0.612486 11 6 0 0.767116 -1.004326 0.871593 12 1 0 -1.394187 -2.615150 0.273304 13 1 0 -3.536323 -1.846015 -0.720879 14 1 0 0.934601 -2.093115 0.908866 15 8 0 1.292058 1.343220 -0.332111 16 16 0 1.805783 -0.268724 -0.480460 17 8 0 3.181923 -0.536976 -0.084952 18 1 0 0.049308 2.754671 0.346873 19 1 0 1.091817 -0.634998 1.861342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.417847 1.398307 0.000000 4 C 2.799084 2.434683 1.411603 0.000000 5 C 2.427086 2.810233 2.434096 1.401225 0.000000 6 C 1.399648 2.425181 2.794894 2.418440 1.396740 7 H 4.546620 3.330012 2.190983 2.846512 4.204617 8 H 1.088721 2.158129 3.404364 3.887439 3.411314 9 H 2.160250 1.089123 2.161981 3.423646 3.899324 10 C 3.808591 2.547643 1.503365 2.478463 3.773765 11 C 4.267749 3.761457 2.472126 1.480363 2.522932 12 H 3.412668 3.898158 3.422564 2.163664 1.088042 13 H 2.159431 3.410608 3.884215 3.405207 2.155859 14 H 4.853110 4.603900 3.431583 2.179800 2.689317 15 O 4.498534 3.430258 2.372842 2.863447 4.114520 16 S 4.901929 4.214150 3.019811 2.645329 3.686544 17 O 6.314524 5.584362 4.303800 3.848400 4.885344 18 H 4.089803 2.712930 2.198595 3.436048 4.611298 19 H 4.872797 4.187637 2.834589 2.170116 3.306179 6 7 8 9 10 6 C 0.000000 7 H 4.892066 0.000000 8 H 2.159681 5.464063 0.000000 9 H 3.412056 3.577695 2.486524 0.000000 10 C 4.283571 1.105024 4.690469 2.785546 0.000000 11 C 3.784243 2.779009 5.353535 4.630003 2.764022 12 H 2.158964 4.947752 4.308584 4.987200 4.638367 13 H 1.089579 5.971262 2.484509 4.309187 5.370092 14 H 4.072080 3.837203 5.921632 5.556933 3.864479 15 O 4.774089 2.088477 5.392188 3.750355 1.438641 16 S 4.683706 3.082230 5.896616 4.866265 2.728132 17 O 6.017243 3.753388 7.329930 6.192045 3.740333 18 H 4.861624 1.802388 4.783711 2.499235 1.107581 19 H 4.520267 2.348006 5.951478 4.935614 2.774773 11 12 13 14 15 11 C 0.000000 12 H 2.761147 0.000000 13 H 4.665189 2.483689 0.000000 14 H 1.102225 2.469760 4.765111 0.000000 15 O 2.689877 4.821942 5.799622 3.670993 0.000000 16 S 1.856875 4.039020 5.575279 2.453077 1.698317 17 O 2.639070 5.038645 6.874068 2.908556 2.677277 18 H 3.862724 5.560940 5.929853 4.959899 1.999410 19 H 1.105186 3.552897 5.436368 1.748723 2.960519 16 17 18 19 16 S 0.000000 17 O 1.456760 0.000000 18 H 3.593132 4.564503 0.000000 19 H 2.475468 2.857659 3.856202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2060854 0.7348810 0.6070695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1126101460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721963866705E-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=8.89D-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=6.59D-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 -0.000951553 0.000132682 0.002199927 2 6 0.000502025 -0.000143577 -0.000460425 3 6 0.001137680 -0.000397998 -0.002531603 4 6 0.000192816 -0.000604814 -0.002230468 5 6 -0.000437837 -0.000355900 -0.000813032 6 6 -0.001426914 0.000022506 0.001818891 7 1 -0.000132341 0.000067585 -0.000069992 8 1 -0.000135488 0.000037662 0.000396352 9 1 0.000059382 -0.000007889 -0.000035113 10 6 0.000665886 0.000087575 -0.001482334 11 6 -0.000447033 -0.001793725 -0.001249610 12 1 -0.000045777 -0.000033630 -0.000086390 13 1 -0.000200087 0.000040541 0.000326194 14 1 -0.000087176 -0.000159242 -0.000178149 15 8 0.003989017 0.000960419 0.001787278 16 16 -0.002041702 -0.002732014 0.000210885 17 8 -0.000572594 0.005152568 0.002639063 18 1 0.000039244 -0.000016296 -0.000188803 19 1 -0.000107549 -0.000256453 -0.000052671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152568 RMS 0.001321454 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 = 0.004436291 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.64859 # 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 -3.073113 0.252801 -0.505718 2 6 0 -2.124660 1.195327 -0.096701 3 6 0 -0.885822 0.765780 0.388276 4 6 0 -0.616710 -0.614293 0.514370 5 6 0 -1.593233 -1.552692 0.156146 6 6 0 -2.806924 -1.115240 -0.379080 7 1 0 0.671372 1.668674 1.635397 8 1 0 -4.019336 0.584624 -0.929975 9 1 0 -2.338260 2.259346 -0.188998 10 6 0 0.270662 1.701787 0.605781 11 6 0 0.764945 -1.012203 0.865640 12 1 0 -1.397255 -2.617060 0.268341 13 1 0 -3.548800 -1.844285 -0.703548 14 1 0 0.929963 -2.101652 0.899019 15 8 0 1.305280 1.345918 -0.326289 16 16 0 1.803215 -0.272906 -0.480201 17 8 0 3.180993 -0.519742 -0.075822 18 1 0 0.051338 2.753725 0.336403 19 1 0 1.086191 -0.648257 1.858702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417978 1.398010 0.000000 4 C 2.797561 2.433525 1.411709 0.000000 5 C 2.426503 2.810330 2.435083 1.400898 0.000000 6 C 1.399439 2.425683 2.796016 2.417900 1.396739 7 H 4.539850 3.322953 2.189836 2.850929 4.206402 8 H 1.088779 2.158032 3.404338 3.886052 3.410830 9 H 2.160219 1.089166 2.161842 3.422903 3.899465 10 C 3.809964 2.547067 1.503620 2.481937 3.777289 11 C 4.267499 3.761530 2.472677 1.480099 2.521212 12 H 3.412297 3.898290 3.423384 2.163529 1.088060 13 H 2.159440 3.411111 3.885354 3.404902 2.156002 14 H 4.851943 4.603504 3.432215 2.179998 2.686956 15 O 4.516351 3.440913 2.376572 2.871094 4.127477 16 S 4.904650 4.210817 3.010655 2.638513 3.684921 17 O 6.316286 5.576007 4.290331 3.844452 4.890197 18 H 4.089741 2.711301 2.198382 3.438242 4.613278 19 H 4.868490 4.187119 2.837338 2.169851 3.300910 6 7 8 9 10 6 C 0.000000 7 H 4.889462 0.000000 8 H 2.159390 5.455185 0.000000 9 H 3.412273 3.568641 2.485912 0.000000 10 C 4.286855 1.105339 4.691555 2.783707 0.000000 11 C 3.783939 2.790767 5.353825 4.630894 2.770845 12 H 2.159117 4.951320 4.308370 4.987383 4.642010 13 H 1.089572 5.968366 2.484405 4.309287 5.373757 14 H 4.070734 3.850257 5.920884 5.557281 3.871281 15 O 4.792735 2.086678 5.412536 3.758802 1.437300 16 S 4.687551 3.086512 5.902521 4.863015 2.725342 17 O 6.025092 3.743746 7.334435 6.180477 3.724218 18 H 4.863175 1.802544 4.783211 2.496124 1.107809 19 H 4.514652 2.364341 5.946690 4.937013 2.785248 11 12 13 14 15 11 C 0.000000 12 H 2.758159 0.000000 13 H 4.665095 2.484129 0.000000 14 H 1.102381 2.465632 4.763799 0.000000 15 O 2.696923 4.833475 5.820809 3.678041 0.000000 16 S 1.853605 4.037125 5.582399 2.451353 1.700653 17 O 2.639348 5.047528 6.887566 2.918885 2.657389 18 H 3.869308 5.563128 5.931626 4.966207 1.998363 19 H 1.105363 3.545834 5.429434 1.748644 2.966298 16 17 18 19 16 S 0.000000 17 O 1.456956 0.000000 18 H 3.591157 4.547555 0.000000 19 H 2.474971 2.854312 3.868048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2128939 0.7347255 0.6062138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1133813445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728541771722E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=4.82D-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=3.57D-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 -0.000998230 0.000202978 0.001963611 2 6 0.000339985 -0.000139770 -0.000487128 3 6 0.000814476 -0.000415181 -0.002116795 4 6 0.000016380 -0.000585695 -0.001849159 5 6 -0.000618479 -0.000281351 -0.000680775 6 6 -0.001456883 0.000088144 0.001662107 7 1 -0.000116838 0.000041690 -0.000069600 8 1 -0.000121632 0.000042837 0.000355047 9 1 0.000056950 -0.000007445 -0.000055754 10 6 0.000492163 -0.000089736 -0.001292044 11 6 -0.000419905 -0.001468786 -0.001190979 12 1 -0.000062203 -0.000027830 -0.000083818 13 1 -0.000188121 0.000045771 0.000293226 14 1 -0.000072779 -0.000127979 -0.000164732 15 8 0.003223117 0.000537843 0.001462701 16 16 -0.000664123 -0.001911608 0.000149811 17 8 -0.000162363 0.004334381 0.002326328 18 1 0.000033817 -0.000028571 -0.000163820 19 1 -0.000095332 -0.000209692 -0.000058227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334381 RMS 0.001087677 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 = 0.005381358 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.91758 # 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 -3.078961 0.253974 -0.495165 2 6 0 -2.123034 1.194798 -0.099366 3 6 0 -0.881830 0.763357 0.377157 4 6 0 -0.616822 -0.617479 0.504522 5 6 0 -1.596966 -1.554225 0.152725 6 6 0 -2.815351 -1.114516 -0.369945 7 1 0 0.664315 1.670916 1.632521 8 1 0 -4.029418 0.587953 -0.908223 9 1 0 -2.334571 2.259164 -0.192972 10 6 0 0.272857 1.700908 0.598934 11 6 0 0.762650 -1.019849 0.858774 12 1 0 -1.401822 -2.618957 0.263077 13 1 0 -3.562765 -1.842002 -0.685054 14 1 0 0.925448 -2.109858 0.887943 15 8 0 1.317634 1.347604 -0.320842 16 16 0 1.802809 -0.276273 -0.479919 17 8 0 3.181461 -0.502889 -0.066204 18 1 0 0.053190 2.752035 0.325837 19 1 0 1.080275 -0.661296 1.855159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398429 0.000000 3 C 2.418224 1.397786 0.000000 4 C 2.796593 2.432633 1.411792 0.000000 5 C 2.426037 2.810236 2.435770 1.400692 0.000000 6 C 1.399262 2.425994 2.796975 2.417699 1.396778 7 H 4.532868 3.315936 2.188645 2.854898 4.207698 8 H 1.088819 2.157965 3.404451 3.885193 3.410478 9 H 2.160144 1.089212 2.161699 3.422314 3.899423 10 C 3.811215 2.546383 1.503825 2.485028 3.780375 11 C 4.267757 3.761631 2.473073 1.479979 2.520287 12 H 3.411958 3.898235 3.423952 2.163431 1.088077 13 H 2.159453 3.411453 3.886335 3.404869 2.156167 14 H 4.851390 4.603127 3.432567 2.180093 2.685488 15 O 4.533924 3.451173 2.380375 2.878350 4.140021 16 S 4.910506 4.209645 3.003779 2.634418 3.686715 17 O 6.320581 5.569642 4.279051 3.842631 4.897612 18 H 4.089587 2.709563 2.198121 3.440126 4.614851 19 H 4.864257 4.186460 2.839715 2.169396 3.295941 6 7 8 9 10 6 C 0.000000 7 H 4.886366 0.000000 8 H 2.159190 5.446037 0.000000 9 H 3.412357 3.559744 2.485364 0.000000 10 C 4.289798 1.105640 4.692523 2.781627 0.000000 11 C 3.784283 2.801530 5.354551 4.631508 2.776677 12 H 2.159195 4.954523 4.308187 4.987390 4.645275 13 H 1.089568 5.964893 2.484401 4.309311 5.377066 14 H 4.070204 3.862232 5.920734 5.557378 3.877027 15 O 4.811030 2.084942 5.432592 3.766417 1.436096 16 S 4.694906 3.090326 5.911447 4.860935 2.722852 17 O 6.035569 3.734585 7.341370 6.170221 3.709327 18 H 4.864448 1.802696 4.782661 2.492687 1.108017 19 H 4.509146 2.379454 5.941874 4.938127 2.794644 11 12 13 14 15 11 C 0.000000 12 H 2.756254 0.000000 13 H 4.665678 2.484409 0.000000 14 H 1.102485 2.462889 4.763415 0.000000 15 O 2.702654 4.844585 5.841621 3.683615 0.000000 16 S 1.851199 4.038548 5.593118 2.450070 1.702256 17 O 2.640735 5.058918 6.903679 2.929563 2.638754 18 H 3.874850 5.564939 5.933144 4.971398 1.997358 19 H 1.105545 3.539487 5.422598 1.748660 2.971027 16 17 18 19 16 S 0.000000 17 O 1.457120 0.000000 18 H 3.589019 4.531480 0.000000 19 H 2.474447 2.851616 3.878731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2209658 0.7339059 0.6049697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0917581036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734103683569E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-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 -0.000989791 0.000252191 0.001724246 2 6 0.000185889 -0.000123970 -0.000452496 3 6 0.000551894 -0.000407470 -0.001780262 4 6 -0.000076674 -0.000546878 -0.001604044 5 6 -0.000721071 -0.000210573 -0.000540119 6 6 -0.001423776 0.000140241 0.001534634 7 1 -0.000102991 0.000021679 -0.000066601 8 1 -0.000105671 0.000044918 0.000310560 9 1 0.000047896 -0.000007203 -0.000058515 10 6 0.000323450 -0.000191132 -0.001108654 11 6 -0.000359429 -0.001208918 -0.001183438 12 1 -0.000073804 -0.000021641 -0.000071108 13 1 -0.000172401 0.000049842 0.000268291 14 1 -0.000059119 -0.000103137 -0.000161048 15 8 0.002477315 0.000260971 0.001126302 16 16 0.000400387 -0.001261686 0.000170465 17 8 0.000158086 0.003525098 0.002093845 18 1 0.000025300 -0.000033663 -0.000137603 19 1 -0.000085491 -0.000178667 -0.000064455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525098 RMS 0.000906593 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 = 0.006396550 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.18651 # 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 -3.085651 0.255575 -0.484366 2 6 0 -2.122073 1.194328 -0.102106 3 6 0 -0.878702 0.760647 0.366197 4 6 0 -0.617378 -0.620871 0.494373 5 6 0 -1.601789 -1.555595 0.149622 6 6 0 -2.824848 -1.113388 -0.360056 7 1 0 0.657076 1.672148 1.629308 8 1 0 -4.040090 0.591870 -0.886270 9 1 0 -2.331084 2.259090 -0.197377 10 6 0 0.274386 1.699402 0.592077 11 6 0 0.760385 -1.027276 0.850708 12 1 0 -1.407823 -2.620753 0.258071 13 1 0 -3.577960 -1.839214 -0.665272 14 1 0 0.921138 -2.117791 0.875038 15 8 0 1.328558 1.348450 -0.316142 16 16 0 1.804651 -0.278748 -0.479518 17 8 0 3.183333 -0.487084 -0.055897 18 1 0 0.054631 2.749813 0.315567 19 1 0 1.074112 -0.674541 1.850614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418507 1.397626 0.000000 4 C 2.796150 2.432045 1.411847 0.000000 5 C 2.425721 2.810007 2.436132 1.400581 0.000000 6 C 1.399118 2.426105 2.797666 2.417757 1.396851 7 H 4.525737 3.309044 2.187441 2.858364 4.208357 8 H 1.088841 2.157929 3.404634 3.884825 3.410277 9 H 2.160048 1.089257 2.161565 3.421912 3.899244 10 C 3.812245 2.545586 1.503960 2.487661 3.782963 11 C 4.268503 3.761907 2.473465 1.479991 2.520021 12 H 3.411682 3.898041 3.424256 2.163370 1.088092 13 H 2.159453 3.411619 3.887055 3.405023 2.156326 14 H 4.851309 4.602834 3.432747 2.180071 2.684670 15 O 4.550595 3.460697 2.383924 2.884758 4.151788 16 S 4.919407 4.210885 2.999326 2.632819 3.691881 17 O 6.327344 5.565664 4.270261 3.842668 4.907274 18 H 4.089314 2.707771 2.197830 3.441668 4.616037 19 H 4.860131 4.185856 2.841961 2.168734 3.290908 6 7 8 9 10 6 C 0.000000 7 H 4.882681 0.000000 8 H 2.159078 5.436772 0.000000 9 H 3.412313 3.551110 2.484934 0.000000 10 C 4.292272 1.105912 4.693276 2.779382 0.000000 11 C 3.785137 2.811367 5.355678 4.632048 2.781701 12 H 2.159210 4.957126 4.308049 4.987255 4.648132 13 H 1.089567 5.960729 2.484467 4.309260 5.379898 14 H 4.070221 3.873279 5.921000 5.557347 3.881922 15 O 4.828391 2.083373 5.451590 3.773109 1.435029 16 S 4.705652 3.093553 5.923209 4.860507 2.720864 17 O 6.048389 3.726148 7.350612 6.162004 3.696291 18 H 4.865408 1.802836 4.782036 2.489088 1.108202 19 H 4.503503 2.393710 5.937120 4.939213 2.803406 11 12 13 14 15 11 C 0.000000 12 H 2.755270 0.000000 13 H 4.666763 2.484523 0.000000 14 H 1.102568 2.461235 4.763616 0.000000 15 O 2.707108 4.855108 5.861485 3.687781 0.000000 16 S 1.849402 4.043391 5.607321 2.448978 1.703270 17 O 2.642804 5.072458 6.922042 2.939960 2.622424 18 H 3.879545 5.566422 5.934386 4.975681 1.996437 19 H 1.105739 3.533261 5.415525 1.748748 2.975243 16 17 18 19 16 S 0.000000 17 O 1.457266 0.000000 18 H 3.587047 4.517108 0.000000 19 H 2.473834 2.849340 3.888690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2300913 0.7324750 0.6033533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0482515432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000104 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738848893856E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-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=5.66D-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=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-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 -0.000945748 0.000275578 0.001505289 2 6 0.000053338 -0.000104383 -0.000380867 3 6 0.000347758 -0.000378708 -0.001500492 4 6 -0.000123130 -0.000493236 -0.001428898 5 6 -0.000758934 -0.000148193 -0.000414888 6 6 -0.001344000 0.000170466 0.001419630 7 1 -0.000088993 0.000006876 -0.000061849 8 1 -0.000090692 0.000044241 0.000267987 9 1 0.000035949 -0.000006742 -0.000051303 10 6 0.000183596 -0.000240169 -0.000946208 11 6 -0.000295229 -0.001008041 -0.001193273 12 1 -0.000078993 -0.000015877 -0.000056177 13 1 -0.000153719 0.000052127 0.000247100 14 1 -0.000048020 -0.000083125 -0.000162827 15 8 0.001825697 0.000091526 0.000796707 16 16 0.001164330 -0.000748205 0.000198222 17 8 0.000376430 0.002779013 0.001946356 18 1 0.000016940 -0.000033856 -0.000113438 19 1 -0.000076581 -0.000159292 -0.000071072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779013 RMS 0.000774720 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 = 0.007350212 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.45541 # 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 -3.092949 0.257506 -0.473497 2 6 0 -2.121869 1.193951 -0.104627 3 6 0 -0.876443 0.757806 0.355563 4 6 0 -0.618240 -0.624305 0.483896 5 6 0 -1.607428 -1.556763 0.146914 6 6 0 -2.835064 -1.111928 -0.349550 7 1 0 0.649948 1.672401 1.625758 8 1 0 -4.051042 0.596162 -0.864595 9 1 0 -2.328172 2.259131 -0.201547 10 6 0 0.275239 1.697448 0.585313 11 6 0 0.758239 -1.034471 0.841330 12 1 0 -1.414930 -2.622377 0.253602 13 1 0 -3.593899 -1.836056 -0.644449 14 1 0 0.917061 -2.125465 0.859940 15 8 0 1.337714 1.348654 -0.312555 16 16 0 1.808612 -0.280284 -0.479007 17 8 0 3.186396 -0.472903 -0.044670 18 1 0 0.055580 2.747277 0.305895 19 1 0 1.067871 -0.688290 1.845022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398567 0.000000 3 C 2.418789 1.397528 0.000000 4 C 2.796136 2.431731 1.411867 0.000000 5 C 2.425542 2.809689 2.436207 1.400546 0.000000 6 C 1.399005 2.426049 2.798086 2.417999 1.396941 7 H 4.518636 3.302441 2.186263 2.861294 4.208352 8 H 1.088847 2.157918 3.404849 3.884855 3.410203 9 H 2.159940 1.089294 2.161450 3.421681 3.898967 10 C 3.813030 2.544730 1.504022 2.489804 3.785038 11 C 4.269617 3.762410 2.473947 1.480098 2.520196 12 H 3.411473 3.897750 3.424325 2.163341 1.088105 13 H 2.159438 3.411630 3.887507 3.405297 2.156461 14 H 4.851472 4.602609 3.432827 2.179917 2.684190 15 O 4.565882 3.469277 2.387043 2.890095 4.162502 16 S 4.930978 4.214524 2.997275 2.633465 3.700068 17 O 6.336211 5.564143 4.263976 3.844159 4.918558 18 H 4.088967 2.706038 2.197529 3.442860 4.616886 19 H 4.856180 4.185499 2.844299 2.167885 3.285581 6 7 8 9 10 6 C 0.000000 7 H 4.878487 0.000000 8 H 2.159038 5.427657 0.000000 9 H 3.412167 3.542950 2.484629 0.000000 10 C 4.294245 1.106147 4.693801 2.777118 0.000000 11 C 3.786294 2.820321 5.357083 4.632639 2.786075 12 H 2.159173 4.958997 4.307952 4.987012 4.650547 13 H 1.089567 5.955950 2.484577 4.309150 5.382210 14 H 4.070450 3.883505 5.921429 5.557245 3.886131 15 O 4.844369 2.082040 5.468975 3.778891 1.434112 16 S 4.719334 3.096048 5.937372 4.861954 2.719454 17 O 6.062944 3.718364 7.361773 6.156224 3.685396 18 H 4.866097 1.802961 4.781391 2.485571 1.108362 19 H 4.497612 2.407405 5.932547 4.940531 2.811917 11 12 13 14 15 11 C 0.000000 12 H 2.754911 0.000000 13 H 4.668103 2.484493 0.000000 14 H 1.102650 2.460233 4.764000 0.000000 15 O 2.710448 4.864840 5.879909 3.690690 0.000000 16 S 1.848072 4.051338 5.624493 2.447925 1.703787 17 O 2.645052 5.087377 6.941925 2.949435 2.609111 18 H 3.883561 5.567614 5.935385 4.979230 1.995619 19 H 1.105943 3.526700 5.408043 1.748886 2.979445 16 17 18 19 16 S 0.000000 17 O 1.457409 0.000000 18 H 3.585431 4.504938 0.000000 19 H 2.473111 2.847012 3.898303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2399313 0.7305417 0.6014260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9854835556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742965711242E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.87D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-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 -0.000882322 0.000276484 0.001321448 2 6 -0.000048580 -0.000085545 -0.000291773 3 6 0.000198525 -0.000337672 -0.001265390 4 6 -0.000144219 -0.000432951 -0.001287603 5 6 -0.000748043 -0.000097786 -0.000316946 6 6 -0.001234615 0.000180235 0.001306600 7 1 -0.000074377 -0.000003444 -0.000056181 8 1 -0.000078260 0.000041628 0.000230983 9 1 0.000024120 -0.000005891 -0.000039812 10 6 0.000083592 -0.000255739 -0.000812594 11 6 -0.000238369 -0.000854074 -0.001201851 12 1 -0.000078383 -0.000011026 -0.000043433 13 1 -0.000133931 0.000052237 0.000226555 14 1 -0.000039596 -0.000066381 -0.000166226 15 8 0.001304616 -0.000004222 0.000491749 16 16 0.001654132 -0.000358780 0.000203807 17 8 0.000493358 0.002141242 0.001871370 18 1 0.000010233 -0.000031212 -0.000093004 19 1 -0.000067881 -0.000147102 -0.000077701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141242 RMS 0.000683415 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 = 0.008127197 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.72432 # 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 -3.100592 0.259637 -0.462665 2 6 0 -2.122401 1.193674 -0.106677 3 6 0 -0.874961 0.754984 0.345448 4 6 0 -0.619299 -0.627634 0.473222 5 6 0 -1.613547 -1.557722 0.144576 6 6 0 -2.845581 -1.110249 -0.338690 7 1 0 0.643304 1.671784 1.621860 8 1 0 -4.062002 0.600605 -0.843467 9 1 0 -2.326042 2.259270 -0.204985 10 6 0 0.275538 1.695216 0.578696 11 6 0 0.756254 -1.041409 0.830714 12 1 0 -1.422665 -2.623795 0.249680 13 1 0 -3.609994 -1.832692 -0.623119 14 1 0 0.913223 -2.132861 0.842634 15 8 0 1.345036 1.348406 -0.310349 16 16 0 1.814338 -0.280928 -0.478456 17 8 0 3.190261 -0.460641 -0.032331 18 1 0 0.056085 2.744618 0.296986 19 1 0 1.061780 -0.702644 1.838420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398574 0.000000 3 C 2.419059 1.397488 0.000000 4 C 2.796418 2.431617 1.411851 0.000000 5 C 2.425456 2.809313 2.436076 1.400571 0.000000 6 C 1.398925 2.425878 2.798300 2.418357 1.397027 7 H 4.511780 3.296294 2.185150 2.863714 4.207784 8 H 1.088842 2.157925 3.405081 3.885157 3.410210 9 H 2.159828 1.089324 2.161363 3.421572 3.898623 10 C 3.813604 2.543893 1.504025 2.491484 3.786649 11 C 4.270927 3.763104 2.474545 1.480256 2.520580 12 H 3.411313 3.897395 3.424222 2.163337 1.088115 13 H 2.159416 3.411530 3.887749 3.405640 2.156564 14 H 4.851655 4.602394 3.432847 2.179632 2.683772 15 O 4.579544 3.476858 2.389688 2.894362 4.172020 16 S 4.944593 4.220259 2.997376 2.635998 3.710629 17 O 6.346560 5.564769 4.259870 3.846585 4.930664 18 H 4.088619 2.704472 2.197234 3.443731 4.617469 19 H 4.852455 4.185503 2.846860 2.166892 3.279884 6 7 8 9 10 6 C 0.000000 7 H 4.873990 0.000000 8 H 2.159051 5.418963 0.000000 9 H 3.411958 3.535466 2.484428 0.000000 10 C 4.295768 1.106341 4.694143 2.774984 0.000000 11 C 3.787540 2.828442 5.358608 4.633325 2.789931 12 H 2.159094 4.960152 4.307879 4.986695 4.652526 13 H 1.089565 5.950784 2.484713 4.309004 5.384038 14 H 4.070610 3.892990 5.921792 5.557081 3.889791 15 O 4.858710 2.080969 5.484476 3.783859 1.433354 16 S 4.735203 3.097698 5.953293 4.865197 2.718570 17 O 6.078423 3.710872 7.374245 6.152831 3.676504 18 H 4.866595 1.803078 4.780801 2.482351 1.108496 19 H 4.491483 2.420729 5.928247 4.942245 2.820428 11 12 13 14 15 11 C 0.000000 12 H 2.754857 0.000000 13 H 4.669463 2.484357 0.000000 14 H 1.102746 2.459468 4.764244 0.000000 15 O 2.712914 4.873621 5.896570 3.692567 0.000000 16 S 1.847105 4.061698 5.643782 2.446823 1.703888 17 O 2.646984 5.102729 6.962400 2.957496 2.599000 18 H 3.887042 5.568554 5.936202 4.982189 1.994908 19 H 1.106155 3.519572 5.400154 1.749051 2.984000 16 17 18 19 16 S 0.000000 17 O 1.457562 0.000000 18 H 3.584228 4.495019 0.000000 19 H 2.472267 2.844065 3.907820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2501074 0.7282599 0.5992867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9084859376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746612237773E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.90D-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 -0.000810577 0.000263108 0.001176118 2 6 -0.000117990 -0.000068757 -0.000198617 3 6 0.000096959 -0.000293128 -0.001068792 4 6 -0.000150422 -0.000373676 -0.001164985 5 6 -0.000704989 -0.000060401 -0.000249239 6 6 -0.001111495 0.000176319 0.001192683 7 1 -0.000059704 -0.000010090 -0.000050589 8 1 -0.000068353 0.000038019 0.000201095 9 1 0.000014137 -0.000004703 -0.000027256 10 6 0.000022340 -0.000251735 -0.000709093 11 6 -0.000191755 -0.000736150 -0.001198308 12 1 -0.000073749 -0.000007308 -0.000034538 13 1 -0.000115093 0.000050254 0.000205568 14 1 -0.000033416 -0.000052072 -0.000168353 15 8 0.000913890 -0.000055916 0.000224196 16 16 0.001920460 -0.000083048 0.000187024 17 8 0.000523644 0.001635245 0.001843337 18 1 0.000005549 -0.000027398 -0.000076755 19 1 -0.000059435 -0.000138563 -0.000083497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920460 RMS 0.000619982 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 = 0.008715555 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 6.99331 # 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 -3.108338 0.261862 -0.451899 2 6 0 -2.123554 1.193496 -0.108078 3 6 0 -0.874098 0.752289 0.335984 4 6 0 -0.620471 -0.630767 0.462520 5 6 0 -1.619824 -1.558490 0.142497 6 6 0 -2.856030 -1.108456 -0.327764 7 1 0 0.637470 1.670470 1.617594 8 1 0 -4.072766 0.605039 -0.822927 9 1 0 -2.324730 2.259492 -0.207374 10 6 0 0.275478 1.692849 0.572223 11 6 0 0.754439 -1.048080 0.819065 12 1 0 -1.430568 -2.625007 0.246123 13 1 0 -3.625734 -1.829261 -0.601871 14 1 0 0.909612 -2.139957 0.823398 15 8 0 1.350672 1.347852 -0.309653 16 16 0 1.821361 -0.280823 -0.477941 17 8 0 3.194481 -0.450247 -0.018787 18 1 0 0.056268 2.741968 0.288841 19 1 0 1.056026 -0.717551 1.830924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398555 0.000000 3 C 2.419320 1.397495 0.000000 4 C 2.796862 2.431620 1.411802 0.000000 5 C 2.425420 2.808907 2.435825 1.400639 0.000000 6 C 1.398872 2.425648 2.798391 2.418773 1.397098 7 H 4.505336 3.290699 2.184129 2.865712 4.206836 8 H 1.088831 2.157943 3.405324 3.885606 3.410253 9 H 2.159712 1.089348 2.161303 3.421528 3.898241 10 C 3.814022 2.543131 1.503990 2.492780 3.787880 11 C 4.272277 3.763921 2.475244 1.480423 2.520990 12 H 3.411182 3.897005 3.424013 2.163349 1.088124 13 H 2.159395 3.411369 3.887863 3.406013 2.156636 14 H 4.851706 4.602136 3.432825 2.179230 2.683240 15 O 4.591555 3.483490 2.391892 2.897687 4.180324 16 S 4.959548 4.227619 2.999216 2.639975 3.722785 17 O 6.357690 5.566988 4.257381 3.849429 4.942848 18 H 4.088319 2.703134 2.196958 3.444341 4.617860 19 H 4.848965 4.185876 2.849677 2.165803 3.273856 6 7 8 9 10 6 C 0.000000 7 H 4.869435 0.000000 8 H 2.159097 5.410878 0.000000 9 H 3.411722 3.528751 2.484300 0.000000 10 C 4.296933 1.106499 4.694358 2.773074 0.000000 11 C 3.788714 2.835815 5.360116 4.634101 2.793389 12 H 2.158984 4.960730 4.307815 4.986332 4.654118 13 H 1.089559 5.945507 2.484858 4.308844 5.385463 14 H 4.070532 3.901816 5.921949 5.556853 3.893022 15 O 4.871357 2.080150 5.498081 3.788156 1.432749 16 S 4.752422 3.098453 5.970301 4.869956 2.718083 17 O 6.094046 3.703173 7.387364 6.151418 3.669159 18 H 4.866975 1.803189 4.780315 2.479549 1.108607 19 H 4.485190 2.433793 5.924245 4.944386 2.829066 11 12 13 14 15 11 C 0.000000 12 H 2.754854 0.000000 13 H 4.670677 2.484162 0.000000 14 H 1.102858 2.458651 4.764168 0.000000 15 O 2.714772 4.881372 5.911350 3.693664 0.000000 16 S 1.846409 4.073636 5.664262 2.445639 1.703658 17 O 2.648245 5.117699 6.982622 2.963954 2.591794 18 H 3.890121 5.569284 5.936888 4.984691 1.994301 19 H 1.106373 3.511856 5.391964 1.749224 2.989110 16 17 18 19 16 S 0.000000 17 O 1.457733 0.000000 18 H 3.583402 4.487009 0.000000 19 H 2.471300 2.840048 3.917373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2603043 0.7257902 0.5970434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8234350626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749904611862E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-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 -0.000737250 0.000244046 0.001064419 2 6 -0.000159311 -0.000053915 -0.000109428 3 6 0.000032542 -0.000251056 -0.000905499 4 6 -0.000147168 -0.000320148 -0.001056051 5 6 -0.000644837 -0.000034475 -0.000208793 6 6 -0.000986859 0.000165921 0.001079609 7 1 -0.000045816 -0.000013926 -0.000045893 8 1 -0.000060185 0.000034195 0.000178019 9 1 0.000006561 -0.000003351 -0.000015152 10 6 -0.000008500 -0.000237722 -0.000631881 11 6 -0.000154860 -0.000645423 -0.001178386 12 1 -0.000067010 -0.000004670 -0.000029496 13 1 -0.000098440 0.000046770 0.000184445 14 1 -0.000028936 -0.000039974 -0.000167814 15 8 0.000630626 -0.000085674 -0.000001113 16 16 0.002026435 0.000094915 0.000160372 17 8 0.000491981 0.001259537 0.001834687 18 1 0.000002671 -0.000023528 -0.000064376 19 1 -0.000051644 -0.000131521 -0.000087668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026435 RMS 0.000572904 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 = 0.009201642 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.26240 # 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 -3.116007 0.264119 -0.441171 2 6 0 -2.125178 1.193413 -0.108725 3 6 0 -0.873679 0.749776 0.327227 4 6 0 -0.621685 -0.633670 0.451916 5 6 0 -1.626017 -1.559099 0.140526 6 6 0 -2.866152 -1.106617 -0.317014 7 1 0 0.632655 1.668652 1.612939 8 1 0 -4.083212 0.609391 -0.802865 9 1 0 -2.324155 2.259791 -0.208537 10 6 0 0.275246 1.690442 0.565847 11 6 0 0.752784 -1.054504 0.806642 12 1 0 -1.438297 -2.626040 0.242662 13 1 0 -3.640782 -1.825842 -0.581180 14 1 0 0.906200 -2.146758 0.802658 15 8 0 1.354864 1.347066 -0.310476 16 16 0 1.829236 -0.280163 -0.477499 17 8 0 3.198683 -0.441416 -0.004051 18 1 0 0.056265 2.739401 0.281345 19 1 0 1.050703 -0.732894 1.822696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398517 0.000000 3 C 2.419573 1.397540 0.000000 4 C 2.797368 2.431675 1.411726 0.000000 5 C 2.425400 2.808489 2.435523 1.400737 0.000000 6 C 1.398842 2.425400 2.798426 2.419207 1.397146 7 H 4.499394 3.285669 2.183216 2.867408 4.205708 8 H 1.088817 2.157965 3.405572 3.886109 3.410300 9 H 2.159597 1.089365 2.161266 3.421508 3.897841 10 C 3.814326 2.542463 1.503935 2.493785 3.788828 11 C 4.273563 3.764796 2.476014 1.480573 2.521314 12 H 3.411064 3.896601 3.423752 2.163372 1.088133 13 H 2.159381 3.411183 3.887913 3.406392 2.156684 14 H 4.851555 4.601806 3.432771 2.178736 2.682515 15 O 4.602015 3.489269 2.393705 2.900224 4.187463 16 S 4.975237 4.236131 3.002350 2.644957 3.735827 17 O 6.369000 5.570199 4.255915 3.852282 4.954578 18 H 4.088075 2.702022 2.196704 3.444752 4.618117 19 H 4.845679 4.186558 2.852715 2.164663 3.267590 6 7 8 9 10 6 C 0.000000 7 H 4.865027 0.000000 8 H 2.159159 5.403476 0.000000 9 H 3.411485 3.522775 2.484216 0.000000 10 C 4.297832 1.106624 4.694486 2.771410 0.000000 11 C 3.789725 2.842556 5.361522 4.634942 2.796560 12 H 2.158855 4.960935 4.307751 4.985947 4.655394 13 H 1.089550 5.940362 2.485004 4.308685 5.386575 14 H 4.070160 3.910082 5.921849 5.556563 3.895932 15 O 4.882374 2.079551 5.509926 3.791917 1.432280 16 S 4.770267 3.098325 5.987839 4.875896 2.717856 17 O 6.109227 3.694799 7.400560 6.151428 3.662797 18 H 4.867279 1.803295 4.779930 2.477178 1.108697 19 H 4.478815 2.446668 5.920506 4.946892 2.837879 11 12 13 14 15 11 C 0.000000 12 H 2.754748 0.000000 13 H 4.671663 2.483943 0.000000 14 H 1.102984 2.457636 4.763721 0.000000 15 O 2.716245 4.888075 5.924280 3.694208 0.000000 16 S 1.845906 4.086385 5.685153 2.444376 1.703173 17 O 2.648683 5.131767 7.001999 2.968914 2.586934 18 H 3.892915 5.569844 5.937470 4.986853 1.993792 19 H 1.106596 3.503660 5.383603 1.749392 2.994857 16 17 18 19 16 S 0.000000 17 O 1.457923 0.000000 18 H 3.582881 4.480383 0.000000 19 H 2.470218 2.834745 3.927021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2703161 0.7232646 0.5947871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7359883614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752920415873E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.98D-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=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666294 0.000224990 0.000978255 2 6 -0.000179551 -0.000040565 -0.000028208 3 6 -0.000005911 -0.000214202 -0.000769832 4 6 -0.000138109 -0.000274240 -0.000959065 5 6 -0.000578885 -0.000017070 -0.000189643 6 6 -0.000868520 0.000154133 0.000970148 7 1 -0.000033295 -0.000015765 -0.000042403 8 1 -0.000053063 0.000030649 0.000160451 9 1 0.000001249 -0.000002019 -0.000004115 10 6 -0.000018913 -0.000219812 -0.000574838 11 6 -0.000126043 -0.000574821 -0.001142759 12 1 -0.000059637 -0.000002878 -0.000027543 13 1 -0.000084259 0.000042574 0.000163918 14 1 -0.000025674 -0.000030015 -0.000164475 15 8 0.000426177 -0.000107011 -0.000185904 16 16 0.002029858 0.000195529 0.000135903 17 8 0.000424546 0.000995633 0.001825189 18 1 0.000001178 -0.000020145 -0.000055183 19 1 -0.000044853 -0.000124964 -0.000089896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029858 RMS 0.000534739 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 = 0.009682061 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.53157 # 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 -3.123481 0.266387 -0.430436 2 6 0 -2.127130 1.193427 -0.108571 3 6 0 -0.873553 0.747455 0.319178 4 6 0 -0.622893 -0.636348 0.441489 5 6 0 -1.631975 -1.559580 0.138512 6 6 0 -2.875798 -1.104760 -0.306609 7 1 0 0.628964 1.666498 1.607879 8 1 0 -4.093279 0.613652 -0.783124 9 1 0 -2.324187 2.260174 -0.208395 10 6 0 0.274990 1.688050 0.559512 11 6 0 0.751268 -1.060718 0.793695 12 1 0 -1.445646 -2.626927 0.239029 13 1 0 -3.654963 -1.822461 -0.561369 14 1 0 0.902948 -2.153285 0.780846 15 8 0 1.357849 1.346062 -0.312762 16 16 0 1.837615 -0.279147 -0.477132 17 8 0 3.202610 -0.433742 0.011778 18 1 0 0.056194 2.736941 0.274343 19 1 0 1.045821 -0.748547 1.813912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398470 0.000000 3 C 2.419820 1.397611 0.000000 4 C 2.797878 2.431743 1.411631 0.000000 5 C 2.425376 2.808074 2.435212 1.400856 0.000000 6 C 1.398829 2.425157 2.798446 2.419637 1.397173 7 H 4.493983 3.281166 2.182417 2.868922 4.204576 8 H 1.088802 2.157986 3.405820 3.886612 3.410333 9 H 2.159482 1.089378 2.161248 3.421489 3.897438 10 C 3.814542 2.541883 1.503871 2.494584 3.789572 11 C 4.274738 3.765691 2.476833 1.480695 2.521502 12 H 3.410950 3.896197 3.423473 2.163404 1.088141 13 H 2.159375 3.410994 3.887940 3.406763 2.156715 14 H 4.851201 4.601404 3.432694 2.178177 2.681587 15 O 4.611059 3.494291 2.395169 2.902100 4.193501 16 S 4.991219 4.245411 3.006402 2.650578 3.749211 17 O 6.380060 5.573894 4.254976 3.854890 4.965560 18 H 4.087871 2.701104 2.196473 3.445022 4.618275 19 H 4.842548 4.187460 2.855914 2.163502 3.261185 6 7 8 9 10 6 C 0.000000 7 H 4.860915 0.000000 8 H 2.159228 5.396755 0.000000 9 H 3.411261 3.517443 2.484157 0.000000 10 C 4.298537 1.106723 4.694548 2.769969 0.000000 11 C 3.790543 2.848783 5.362790 4.635832 2.799537 12 H 2.158714 4.960974 4.307680 4.985557 4.656428 13 H 1.089539 5.935529 2.485145 4.308534 5.387448 14 H 4.069507 3.917881 5.921506 5.556224 3.898612 15 O 4.891864 2.079138 5.520187 3.795245 1.431922 16 S 4.788213 3.097361 6.005517 4.882722 2.717773 17 O 6.123617 3.685403 7.413427 6.152329 3.656907 18 H 4.867520 1.803395 4.779615 2.475188 1.108768 19 H 4.472426 2.459402 5.916970 4.949654 2.846876 11 12 13 14 15 11 C 0.000000 12 H 2.754469 0.000000 13 H 4.672400 2.483723 0.000000 14 H 1.103120 2.456379 4.762933 0.000000 15 O 2.717495 4.893741 5.935455 3.694367 0.000000 16 S 1.845536 4.099362 5.705903 2.443053 1.702498 17 O 2.648315 5.144705 7.020210 2.972666 2.583829 18 H 3.895520 5.570265 5.937950 4.988773 1.993375 19 H 1.106823 3.495136 5.375185 1.749551 3.001248 16 17 18 19 16 S 0.000000 17 O 1.458130 0.000000 18 H 3.582592 4.474607 0.000000 19 H 2.469040 2.828167 3.936783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2800350 0.7207733 0.5925819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6503724019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755710030443E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=9.19D-08 Max=8.73D-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 -0.000599902 0.000208557 0.000909907 2 6 -0.000185527 -0.000028412 0.000043509 3 6 -0.000027585 -0.000183155 -0.000656279 4 6 -0.000126013 -0.000235820 -0.000872762 5 6 -0.000514274 -0.000005379 -0.000185275 6 6 -0.000760451 0.000143547 0.000866475 7 1 -0.000022367 -0.000016304 -0.000040024 8 1 -0.000046609 0.000027573 0.000146912 9 1 -0.000002225 -0.000000824 0.000005665 10 6 -0.000017221 -0.000201565 -0.000531954 11 6 -0.000103554 -0.000518865 -0.001094769 12 1 -0.000052525 -0.000001640 -0.000027726 13 1 -0.000072354 0.000038291 0.000144577 14 1 -0.000023255 -0.000022010 -0.000158859 15 8 0.000276401 -0.000126647 -0.000335067 16 16 0.001973851 0.000239753 0.000119981 17 8 0.000342154 0.000818837 0.001804430 18 1 0.000000641 -0.000017399 -0.000048412 19 1 -0.000039185 -0.000118538 -0.000090328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973851 RMS 0.000501654 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 = 0.010216653 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.80079 # 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 -3.130695 0.268672 -0.419655 2 6 0 -2.129294 1.193542 -0.107604 3 6 0 -0.873608 0.745318 0.311816 4 6 0 -0.624063 -0.638824 0.431280 5 6 0 -1.637616 -1.559955 0.136334 6 6 0 -2.884900 -1.102890 -0.296661 7 1 0 0.626427 1.664142 1.602407 8 1 0 -4.102941 0.617851 -0.763560 9 1 0 -2.324693 2.260651 -0.206926 10 6 0 0.274811 1.685697 0.553168 11 6 0 0.749870 -1.066765 0.780438 12 1 0 -1.452520 -2.627697 0.235000 13 1 0 -3.668215 -1.819117 -0.542640 14 1 0 0.899813 -2.159568 0.758344 15 8 0 1.359823 1.344824 -0.316424 16 16 0 1.846256 -0.277948 -0.476812 17 8 0 3.206117 -0.426825 0.028556 18 1 0 0.056141 2.734588 0.267683 19 1 0 1.041339 -0.764403 1.804736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398414 0.000000 3 C 2.420058 1.397700 0.000000 4 C 2.798365 2.431807 1.411522 0.000000 5 C 2.425343 2.807668 2.434910 1.400988 0.000000 6 C 1.398830 2.424929 2.798466 2.420050 1.397180 7 H 4.489102 3.277133 2.181735 2.870351 4.203577 8 H 1.088788 2.158003 3.406064 3.887090 3.410348 9 H 2.159368 1.089388 2.161244 3.421463 3.897042 10 C 3.814684 2.541369 1.503805 2.495241 3.790169 11 C 4.275792 3.766589 2.477687 1.480789 2.521547 12 H 3.410836 3.895801 3.423196 2.163443 1.088149 13 H 2.159379 3.410813 3.887961 3.407121 2.156733 14 H 4.850673 4.600946 3.432604 2.177574 2.680481 15 O 4.618821 3.498633 2.396311 2.903398 4.198496 16 S 5.007205 4.255185 3.011091 2.656565 3.762560 17 O 6.390602 5.577701 4.254211 3.857124 4.975676 18 H 4.087676 2.700332 2.196264 3.445192 4.618351 19 H 4.839528 4.188498 2.859212 2.162340 3.254731 6 7 8 9 10 6 C 0.000000 7 H 4.857195 0.000000 8 H 2.159298 5.390681 0.000000 9 H 3.411054 3.512637 2.484109 0.000000 10 C 4.299093 1.106798 4.694548 2.768707 0.000000 11 C 3.791174 2.854596 5.363920 4.636757 2.802388 12 H 2.158567 4.961018 4.307602 4.985171 4.657281 13 H 1.089527 5.931126 2.485278 4.308394 5.388132 14 H 4.068619 3.925294 5.920962 5.555855 3.901126 15 O 4.899935 2.078881 5.529033 3.798208 1.431654 16 S 4.805915 3.095618 6.023091 4.890209 2.717756 17 O 6.137045 3.674773 7.425707 6.153685 3.651099 18 H 4.867694 1.803488 4.779331 2.473508 1.108824 19 H 4.466072 2.472027 5.913577 4.952566 2.856042 11 12 13 14 15 11 C 0.000000 12 H 2.754003 0.000000 13 H 4.672905 2.483511 0.000000 14 H 1.103263 2.454894 4.761863 0.000000 15 O 2.718622 4.898394 5.944985 3.694252 0.000000 16 S 1.845257 4.112168 5.726161 2.441692 1.701685 17 O 2.647263 5.156487 7.037128 2.975572 2.581967 18 H 3.898007 5.570568 5.938323 4.990520 1.993041 19 H 1.107052 3.486441 5.366795 1.749700 3.008254 16 17 18 19 16 S 0.000000 17 O 1.458349 0.000000 18 H 3.582479 4.469235 0.000000 19 H 2.467791 2.820468 3.946655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2894168 0.7183703 0.5904677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5693123776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758307412122E-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=9.05D-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 -0.000539088 0.000195151 0.000853468 2 6 -0.000182413 -0.000017326 0.000105533 3 6 -0.000039001 -0.000157390 -0.000560326 4 6 -0.000112841 -0.000203987 -0.000795880 5 6 -0.000454639 0.000002696 -0.000189946 6 6 -0.000664167 0.000135099 0.000769948 7 1 -0.000013029 -0.000016066 -0.000038503 8 1 -0.000040686 0.000024975 0.000136149 9 1 -0.000004310 0.000000167 0.000014160 10 6 -0.000009117 -0.000184765 -0.000498519 11 6 -0.000085860 -0.000473500 -0.001038587 12 1 -0.000046108 -0.000000716 -0.000029192 13 1 -0.000062398 0.000034272 0.000126746 14 1 -0.000021401 -0.000015667 -0.000151681 15 8 0.000164188 -0.000146997 -0.000453990 16 16 0.001886709 0.000246087 0.000113812 17 8 0.000258026 0.000705394 0.001769515 18 1 0.000000719 -0.000015252 -0.000043381 19 1 -0.000034582 -0.000112175 -0.000089327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886709 RMS 0.000471943 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 = 0.010817910 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07003 # 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 -3.137614 0.270990 -0.408803 2 6 0 -2.131583 1.193761 -0.105837 3 6 0 -0.873770 0.743346 0.305109 4 6 0 -0.625173 -0.641125 0.421310 5 6 0 -1.642909 -1.560240 0.133902 6 6 0 -2.893438 -1.101000 -0.287241 7 1 0 0.625026 1.661678 1.596529 8 1 0 -4.112190 0.622023 -0.744076 9 1 0 -2.325554 2.261232 -0.204145 10 6 0 0.274771 1.683389 0.546780 11 6 0 0.748570 -1.072677 0.767043 12 1 0 -1.458891 -2.628372 0.230419 13 1 0 -3.680540 -1.815794 -0.525105 14 1 0 0.896760 -2.165633 0.735459 15 8 0 1.360935 1.343319 -0.321365 16 16 0 1.854996 -0.276701 -0.476505 17 8 0 3.209132 -0.420326 0.046118 18 1 0 0.056168 2.732325 0.261244 19 1 0 1.037200 -0.780373 1.795307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398354 0.000000 3 C 2.420286 1.397800 0.000000 4 C 2.798821 2.431864 1.411404 0.000000 5 C 2.425299 2.807276 2.434624 1.401129 0.000000 6 C 1.398841 2.424718 2.798490 2.420445 1.397170 7 H 4.484733 3.273514 2.181167 2.871766 4.202804 8 H 1.088774 2.158017 3.406299 3.887538 3.410346 9 H 2.159257 1.089396 2.161249 3.421427 3.896656 10 C 3.814759 2.540903 1.503739 2.495798 3.790659 11 C 4.276738 3.767485 2.478570 1.480858 2.521460 12 H 3.410721 3.895418 3.422926 2.163486 1.088156 13 H 2.159390 3.410642 3.887983 3.407464 2.156742 14 H 4.850015 4.600454 3.432512 2.176947 2.679234 15 O 4.625416 3.502356 2.397152 2.904171 4.202499 16 S 5.023018 4.265263 3.016219 2.662728 3.775634 17 O 6.400473 5.581362 4.253386 3.858940 4.984919 18 H 4.087466 2.699664 2.196076 3.445289 4.618354 19 H 4.836583 4.189599 2.862554 2.161190 3.248299 6 7 8 9 10 6 C 0.000000 7 H 4.853923 0.000000 8 H 2.159366 5.385214 0.000000 9 H 3.410865 3.508250 2.484069 0.000000 10 C 4.299530 1.106853 4.694490 2.767577 0.000000 11 C 3.791640 2.860071 5.364930 4.637715 2.805156 12 H 2.158416 4.961198 4.307517 4.984794 4.657998 13 H 1.089514 5.927229 2.485402 4.308265 5.388665 14 H 4.067549 3.932377 5.920273 5.555475 3.903517 15 O 4.906683 2.078757 5.536609 3.800856 1.431459 16 S 4.823164 3.093155 6.040414 4.898192 2.717752 17 O 6.149455 3.662802 7.437247 6.155171 3.645100 18 H 4.867791 1.803572 4.779043 2.472067 1.108867 19 H 4.459789 2.484555 5.910278 4.955531 2.865352 11 12 13 14 15 11 C 0.000000 12 H 2.753367 0.000000 13 H 4.673209 2.483309 0.000000 14 H 1.103409 2.453219 4.760576 0.000000 15 O 2.719680 4.902061 5.952980 3.693924 0.000000 16 S 1.845039 4.124554 5.745723 2.440315 1.700773 17 O 2.645687 5.167191 7.052744 2.977977 2.580953 18 H 3.900423 5.570765 5.938579 4.992141 1.992784 19 H 1.107283 3.477706 5.358495 1.749842 3.015820 16 17 18 19 16 S 0.000000 17 O 1.458577 0.000000 18 H 3.582498 4.463930 0.000000 19 H 2.466497 2.811865 3.956617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2984504 0.7160835 0.5884668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4943659252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760737229219E-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=9.58D-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 -0.000484024 0.000184361 0.000804911 2 6 -0.000173916 -0.000007379 0.000158147 3 6 -0.000044139 -0.000136196 -0.000478561 4 6 -0.000099763 -0.000177459 -0.000727225 5 6 -0.000401548 0.000008446 -0.000199240 6 6 -0.000579559 0.000128655 0.000681306 7 1 -0.000005170 -0.000015405 -0.000037600 8 1 -0.000035251 0.000022770 0.000127255 9 1 -0.000005396 0.000000930 0.000021430 10 6 0.000001886 -0.000170054 -0.000471277 11 6 -0.000071714 -0.000435844 -0.000978130 12 1 -0.000040541 0.000000062 -0.000031255 13 1 -0.000054081 0.000030661 0.000110565 14 1 -0.000019925 -0.000010679 -0.000143619 15 8 0.000078465 -0.000168148 -0.000547258 16 16 0.001785395 0.000229169 0.000115610 17 8 0.000178993 0.000635650 0.001721800 18 1 0.000001161 -0.000013608 -0.000039574 19 1 -0.000030871 -0.000105932 -0.000087287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785395 RMS 0.000444881 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 = 0.011469752 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.33930 # 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 -3.144221 0.273353 -0.397876 2 6 0 -2.133929 1.194085 -0.103299 3 6 0 -0.873983 0.741518 0.299024 4 6 0 -0.626215 -0.643277 0.411591 5 6 0 -1.647850 -1.560444 0.131162 6 6 0 -2.901418 -1.099081 -0.278388 7 1 0 0.624717 1.659172 1.590261 8 1 0 -4.121023 0.626199 -0.724615 9 1 0 -2.326669 2.261923 -0.200096 10 6 0 0.274907 1.681124 0.540329 11 6 0 0.747353 -1.078484 0.753642 12 1 0 -1.464771 -2.628966 0.225193 13 1 0 -3.691973 -1.812478 -0.508821 14 1 0 0.893763 -2.171505 0.712425 15 8 0 1.361304 1.341517 -0.327478 16 16 0 1.863730 -0.275504 -0.476176 17 8 0 3.211627 -0.413982 0.064307 18 1 0 0.056318 2.730133 0.254933 19 1 0 1.033344 -0.796387 1.785736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.420502 1.397907 0.000000 4 C 2.799250 2.431916 1.411282 0.000000 5 C 2.425246 2.806897 2.434353 1.401275 0.000000 6 C 1.398860 2.424522 2.798518 2.420821 1.397146 7 H 4.480857 3.270257 2.180708 2.873216 4.202316 8 H 1.088761 2.158025 3.406524 3.887958 3.410329 9 H 2.159148 1.089402 2.161261 3.421387 3.896282 10 C 3.814772 2.540464 1.503675 2.496285 3.791065 11 C 4.277594 3.768382 2.479479 1.480910 2.521263 12 H 3.410605 3.895048 3.422666 2.163534 1.088164 13 H 2.159406 3.410479 3.888004 3.407794 2.156742 14 H 4.849270 4.599948 3.432423 2.176308 2.677883 15 O 4.630949 3.505517 2.397710 2.904456 4.205560 16 S 5.038547 4.275513 3.021646 2.668936 3.788288 17 O 6.409591 5.584706 4.252350 3.860339 4.993332 18 H 4.087221 2.699066 2.195904 3.445329 4.618285 19 H 4.833690 4.190711 2.865897 2.160059 3.241944 6 7 8 9 10 6 C 0.000000 7 H 4.851128 0.000000 8 H 2.159432 5.380310 0.000000 9 H 3.410692 3.504193 2.484034 0.000000 10 C 4.299870 1.106890 4.694375 2.766542 0.000000 11 C 3.791970 2.865263 5.365843 4.638701 2.807872 12 H 2.158262 4.961603 4.307425 4.984430 4.658612 13 H 1.089500 5.923876 2.485517 4.308145 5.389073 14 H 4.066350 3.939172 5.919486 5.555102 3.905810 15 O 4.912202 2.078747 5.543042 3.803225 1.431321 16 S 4.839839 3.090030 6.057398 4.906547 2.717726 17 O 6.160854 3.649467 7.447962 6.156549 3.638735 18 H 4.867804 1.803645 4.778727 2.470809 1.108897 19 H 4.453604 2.496990 5.907040 4.958476 2.874774 11 12 13 14 15 11 C 0.000000 12 H 2.752589 0.000000 13 H 4.673347 2.483115 0.000000 14 H 1.103554 2.451397 4.759129 0.000000 15 O 2.720691 4.904782 5.959545 3.693416 0.000000 16 S 1.844866 4.136379 5.764477 2.438941 1.699793 17 O 2.643746 5.176943 7.067104 2.980175 2.580497 18 H 3.902795 5.570866 5.938714 4.993664 1.992599 19 H 1.107514 3.469037 5.350332 1.749980 3.023882 16 17 18 19 16 S 0.000000 17 O 1.458809 0.000000 18 H 3.582613 4.458450 0.000000 19 H 2.465179 2.802583 3.966647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3071385 0.7139257 0.5865905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4263043303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000370 -0.000200 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763018760023E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=2.72D-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=5.46D-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 -0.000434466 0.000175297 0.000761663 2 6 -0.000162261 0.000001333 0.000201896 3 6 -0.000045483 -0.000118710 -0.000408609 4 6 -0.000087441 -0.000155294 -0.000665784 5 6 -0.000355112 0.000012680 -0.000209994 6 6 -0.000505944 0.000123841 0.000600925 7 1 0.000001340 -0.000014533 -0.000037124 8 1 -0.000030293 0.000020859 0.000119617 9 1 -0.000005770 0.000001444 0.000027525 10 6 0.000013760 -0.000157447 -0.000448146 11 6 -0.000060202 -0.000403921 -0.000916574 12 1 -0.000035810 0.000000784 -0.000033448 13 1 -0.000047123 0.000027498 0.000096065 14 1 -0.000018695 -0.000006759 -0.000135211 15 8 0.000012265 -0.000189202 -0.000618535 16 16 0.001679623 0.000199875 0.000122739 17 8 0.000107685 0.000594499 0.001664183 18 1 0.000001797 -0.000012361 -0.000036619 19 1 -0.000027870 -0.000099884 -0.000084568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679623 RMS 0.000420115 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 = 0.012150992 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.60858 # 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 -3.150510 0.275771 -0.386880 2 6 0 -2.136283 1.194511 -0.100033 3 6 0 -0.874213 0.739815 0.293523 4 6 0 -0.627183 -0.645303 0.402126 5 6 0 -1.652451 -1.560575 0.128089 6 6 0 -2.908864 -1.097127 -0.270117 7 1 0 0.625435 1.656672 1.583625 8 1 0 -4.129444 0.630399 -0.705155 9 1 0 -2.327955 2.262724 -0.194842 10 6 0 0.275237 1.678896 0.533805 11 6 0 0.746208 -1.084205 0.740329 12 1 0 -1.470194 -2.629492 0.219282 13 1 0 -3.702567 -1.809156 -0.493797 14 1 0 0.890802 -2.177202 0.689414 15 8 0 1.361031 1.339398 -0.334652 16 16 0 1.872388 -0.274419 -0.475801 17 8 0 3.213597 -0.407604 0.082975 18 1 0 0.056616 2.727995 0.248683 19 1 0 1.029722 -0.812392 1.776107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398220 0.000000 3 C 2.420705 1.398018 0.000000 4 C 2.799658 2.431966 1.411159 0.000000 5 C 2.425189 2.806534 2.434095 1.401426 0.000000 6 C 1.398884 2.424338 2.798544 2.421182 1.397113 7 H 4.477448 3.267320 2.180352 2.874732 4.202146 8 H 1.088748 2.158028 3.406737 3.888357 3.410302 9 H 2.159041 1.089406 2.161277 3.421347 3.895922 10 C 3.814730 2.540041 1.503611 2.496718 3.791406 11 C 4.278380 3.769284 2.480412 1.480952 2.520978 12 H 3.410491 3.894693 3.422416 2.163586 1.088171 13 H 2.159425 3.410324 3.888021 3.408111 2.156736 14 H 4.848473 4.599447 3.432346 2.175668 2.676462 15 O 4.635518 3.508168 2.398003 2.904285 4.207737 16 S 5.053723 4.285837 3.027267 2.675101 3.800443 17 O 6.417914 5.587618 4.251011 3.861340 5.000980 18 H 4.086930 2.698514 2.195749 3.445325 4.618147 19 H 4.830833 4.191795 2.869211 2.158953 3.235706 6 7 8 9 10 6 C 0.000000 7 H 4.848818 0.000000 8 H 2.159496 5.375930 0.000000 9 H 3.410530 3.500394 2.484002 0.000000 10 C 4.300127 1.106912 4.694208 2.765572 0.000000 11 C 3.792191 2.870216 5.366681 4.639714 2.810550 12 H 2.158107 4.962287 4.307329 4.984077 4.659148 13 H 1.089487 5.921085 2.485623 4.308031 5.389378 14 H 4.065061 3.945710 5.918642 5.554750 3.908021 15 O 4.916586 2.078834 5.548447 3.805351 1.431232 16 S 4.855875 3.086299 6.073984 4.915171 2.717652 17 O 6.171276 3.634800 7.457805 6.157648 3.631899 18 H 4.867728 1.803707 4.778369 2.469690 1.108918 19 H 4.447535 2.509338 5.903838 4.961348 2.884281 11 12 13 14 15 11 C 0.000000 12 H 2.751697 0.000000 13 H 4.673352 2.482926 0.000000 14 H 1.103696 2.449467 4.757571 0.000000 15 O 2.721661 4.906604 5.964792 3.692737 0.000000 16 S 1.844724 4.147573 5.782375 2.437586 1.698768 17 O 2.641574 5.185871 7.080278 2.982386 2.580393 18 H 3.905140 5.570877 5.938726 4.995105 1.992481 19 H 1.107745 3.460511 5.342337 1.750117 3.032370 16 17 18 19 16 S 0.000000 17 O 1.459044 0.000000 18 H 3.582791 4.452636 0.000000 19 H 2.463856 2.792823 3.976720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154874 0.7119004 0.5848432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3653997471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765167737398E-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=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389937 0.000167249 0.000722153 2 6 -0.000148928 0.000008680 0.000237303 3 6 -0.000044428 -0.000104273 -0.000348768 4 6 -0.000076171 -0.000136649 -0.000610699 5 6 -0.000314936 0.000015857 -0.000220143 6 6 -0.000442233 0.000120116 0.000528908 7 1 0.000006630 -0.000013567 -0.000036932 8 1 -0.000025801 0.000019156 0.000112845 9 1 -0.000005645 0.000001712 0.000032509 10 6 0.000025339 -0.000146664 -0.000427849 11 6 -0.000050638 -0.000376374 -0.000856256 12 1 -0.000031832 0.000001496 -0.000035458 13 1 -0.000041284 0.000024769 0.000083225 14 1 -0.000017625 -0.000003661 -0.000126852 15 8 -0.000038780 -0.000209005 -0.000670655 16 16 0.001574704 0.000165680 0.000132762 17 8 0.000044465 0.000570992 0.001599649 18 1 0.000002511 -0.000011412 -0.000034280 19 1 -0.000025411 -0.000094103 -0.000081462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599649 RMS 0.000397375 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 = 0.012845527 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.87787 # 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 -3.156480 0.278245 -0.375827 2 6 0 -2.138604 1.195031 -0.096091 3 6 0 -0.874432 0.738218 0.288565 4 6 0 -0.628075 -0.647221 0.392916 5 6 0 -1.656732 -1.560641 0.124684 6 6 0 -2.915806 -1.095134 -0.262420 7 1 0 0.627097 1.654215 1.576651 8 1 0 -4.137456 0.634634 -0.685693 9 1 0 -2.329342 2.263628 -0.188469 10 6 0 0.275766 1.676701 0.527206 11 6 0 0.745126 -1.089855 0.727168 12 1 0 -1.475203 -2.629955 0.212693 13 1 0 -3.712384 -1.805821 -0.480001 14 1 0 0.887868 -2.182740 0.666540 15 8 0 1.360205 1.336955 -0.342766 16 16 0 1.880923 -0.273482 -0.475361 17 8 0 3.215046 -0.401066 0.101995 18 1 0 0.057076 2.725894 0.242441 19 1 0 1.026294 -0.828352 1.766479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398149 0.000000 3 C 2.420895 1.398130 0.000000 4 C 2.800051 2.432019 1.411036 0.000000 5 C 2.425129 2.806184 2.433845 1.401578 0.000000 6 C 1.398911 2.424162 2.798566 2.421530 1.397073 7 H 4.474474 3.264662 2.180093 2.876333 4.202306 8 H 1.088736 2.158028 3.406939 3.888741 3.410269 9 H 2.158936 1.089410 2.161295 3.421309 3.895574 10 C 3.814638 2.539624 1.503548 2.497113 3.791696 11 C 4.279114 3.770193 2.481369 1.480989 2.520624 12 H 3.410377 3.894350 3.422174 2.163641 1.088178 13 H 2.159447 3.410173 3.888033 3.408417 2.156725 14 H 4.847651 4.598964 3.432282 2.175033 2.674996 15 O 4.639224 3.510364 2.398055 2.903694 4.209095 16 S 5.068504 4.296157 3.033002 2.681166 3.812065 17 O 6.425427 5.590021 4.249307 3.861969 5.007929 18 H 4.086585 2.697991 2.195607 3.445283 4.617942 19 H 4.828004 4.192830 2.872478 2.157874 3.229608 6 7 8 9 10 6 C 0.000000 7 H 4.846984 0.000000 8 H 2.159557 5.372030 0.000000 9 H 3.410379 3.496793 2.483974 0.000000 10 C 4.300315 1.106920 4.693992 2.764645 0.000000 11 C 3.792325 2.874974 5.367462 4.640753 2.813204 12 H 2.157949 4.963281 4.307230 4.983737 4.659624 13 H 1.089475 5.918848 2.485722 4.307924 5.389598 14 H 4.063716 3.952028 5.917770 5.554427 3.910161 15 O 4.919937 2.079005 5.552939 3.807268 1.431184 16 S 4.871249 3.082020 6.090140 4.923978 2.717514 17 O 6.180767 3.618877 7.466754 6.158344 3.624539 18 H 4.867562 1.803757 4.777959 2.468676 1.108929 19 H 4.441593 2.521612 5.900660 4.964116 2.893851 11 12 13 14 15 11 C 0.000000 12 H 2.750718 0.000000 13 H 4.673249 2.482741 0.000000 14 H 1.103833 2.447464 4.755938 0.000000 15 O 2.722588 4.907591 5.968839 3.691890 0.000000 16 S 1.844607 4.158120 5.799411 2.436260 1.697715 17 O 2.639276 5.194096 7.092344 2.984767 2.580497 18 H 3.907469 5.570806 5.938619 4.996475 1.992427 19 H 1.107974 3.452175 5.334528 1.750256 3.041210 16 17 18 19 16 S 0.000000 17 O 1.459281 0.000000 18 H 3.583003 4.446390 0.000000 19 H 2.462542 2.782753 3.986821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3235035 0.7100063 0.5832248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3116102611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767197110721E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-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 -0.000349936 0.000159647 0.000685391 2 6 -0.000134818 0.000014576 0.000264951 3 6 -0.000041822 -0.000092288 -0.000297778 4 6 -0.000066040 -0.000120912 -0.000561319 5 6 -0.000280335 0.000018251 -0.000228417 6 6 -0.000387288 0.000117040 0.000465141 7 1 0.000010817 -0.000012560 -0.000036902 8 1 -0.000021742 0.000017593 0.000106692 9 1 -0.000005181 0.000001752 0.000036441 10 6 0.000035918 -0.000137320 -0.000409576 11 6 -0.000042589 -0.000352264 -0.000798636 12 1 -0.000028505 0.000002211 -0.000037096 13 1 -0.000036359 0.000022440 0.000071984 14 1 -0.000016660 -0.000001177 -0.000118801 15 8 -0.000077485 -0.000226530 -0.000705921 16 16 0.001473193 0.000131400 0.000143712 17 8 -0.000011027 0.000557482 0.001530732 18 1 0.000003221 -0.000010685 -0.000032399 19 1 -0.000023364 -0.000088656 -0.000078199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530732 RMS 0.000376373 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 = 0.013548427 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.14717 # 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 -3.162136 0.280771 -0.364733 2 6 0 -2.140861 1.195635 -0.091538 3 6 0 -0.874621 0.736712 0.284102 4 6 0 -0.628891 -0.649048 0.383953 5 6 0 -1.660722 -1.560646 0.120962 6 6 0 -2.922282 -1.093102 -0.255273 7 1 0 0.629608 1.651829 1.569368 8 1 0 -4.145068 0.638905 -0.666238 9 1 0 -2.330772 2.264623 -0.181078 10 6 0 0.276490 1.674534 0.520531 11 6 0 0.744101 -1.095449 0.714194 12 1 0 -1.479847 -2.630361 0.205461 13 1 0 -3.721494 -1.802470 -0.467372 14 1 0 0.884954 -2.188131 0.643867 15 8 0 1.358911 1.334193 -0.351695 16 16 0 1.889305 -0.272707 -0.474847 17 8 0 3.215983 -0.394292 0.121258 18 1 0 0.057701 2.723819 0.236163 19 1 0 1.023026 -0.844248 1.756887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398075 0.000000 3 C 2.421073 1.398242 0.000000 4 C 2.800433 2.432077 1.410916 0.000000 5 C 2.425069 2.805846 2.433603 1.401732 0.000000 6 C 1.398941 2.423993 2.798581 2.421866 1.397027 7 H 4.471898 3.262242 2.179920 2.878031 4.202795 8 H 1.088724 2.158025 3.407130 3.889116 3.410232 9 H 2.158834 1.089413 2.161314 3.421277 3.895238 10 C 3.814502 2.539205 1.503485 2.497479 3.791944 11 C 4.279807 3.771110 2.482348 1.481026 2.520219 12 H 3.410265 3.894020 3.421939 2.163698 1.088185 13 H 2.159470 3.410027 3.888038 3.408714 2.156709 14 H 4.846822 4.598505 3.432235 2.174410 2.673506 15 O 4.642170 3.512163 2.397893 2.902719 4.209713 16 S 5.082865 4.306413 3.038785 2.687095 3.823148 17 O 6.432130 5.591863 4.247202 3.862248 5.014243 18 H 4.086185 2.697482 2.195476 3.445211 4.617671 19 H 4.825197 4.193803 2.875690 2.156822 3.223660 6 7 8 9 10 6 C 0.000000 7 H 4.845604 0.000000 8 H 2.159616 5.368563 0.000000 9 H 3.410235 3.493340 2.483950 0.000000 10 C 4.300445 1.106917 4.693733 2.763743 0.000000 11 C 3.792391 2.879578 5.368197 4.641814 2.815843 12 H 2.157791 4.964594 4.307129 4.983408 4.660055 13 H 1.089463 5.917143 2.485815 4.307821 5.389749 14 H 4.062337 3.958162 5.916893 5.554137 3.912240 15 O 4.922365 2.079245 5.556631 3.809012 1.431169 16 S 4.885962 3.077254 6.105843 4.932889 2.717296 17 O 6.189378 3.601801 7.474805 6.158549 3.616639 18 H 4.867308 1.803794 4.777495 2.467742 1.108933 19 H 4.435783 2.533840 5.897497 4.966764 2.903473 11 12 13 14 15 11 C 0.000000 12 H 2.749674 0.000000 13 H 4.673062 2.482557 0.000000 14 H 1.103965 2.445414 4.754255 0.000000 15 O 2.723467 4.907816 5.971813 3.690873 0.000000 16 S 1.844509 4.168037 5.815607 2.434971 1.696648 17 O 2.636929 5.201721 7.103381 2.987419 2.580709 18 H 3.909791 5.570658 5.938397 4.997781 1.992432 19 H 1.108202 3.444053 5.326912 1.750400 3.050335 16 17 18 19 16 S 0.000000 17 O 1.459520 0.000000 18 H 3.583222 4.439658 0.000000 19 H 2.461246 2.772508 3.996943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3311928 0.7082390 0.5817320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2646811848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769117345976E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=2.59D-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 -0.000313969 0.000152144 0.000650746 2 6 -0.000120523 0.000019001 0.000285427 3 6 -0.000038233 -0.000082295 -0.000254654 4 6 -0.000057036 -0.000107600 -0.000517010 5 6 -0.000250605 0.000020046 -0.000234157 6 6 -0.000339984 0.000114245 0.000409322 7 1 0.000014012 -0.000011532 -0.000036931 8 1 -0.000018079 0.000016125 0.000101000 9 1 -0.000004488 0.000001594 0.000039381 10 6 0.000045100 -0.000129045 -0.000392801 11 6 -0.000035710 -0.000330904 -0.000744579 12 1 -0.000025724 0.000002925 -0.000038263 13 1 -0.000032172 0.000020465 0.000062251 14 1 -0.000015767 0.000000874 -0.000111204 15 8 -0.000105820 -0.000241046 -0.000726308 16 16 0.001376613 0.000099843 0.000154547 17 8 -0.000059842 0.000548853 0.001459065 18 1 0.000003871 -0.000010118 -0.000030878 19 1 -0.000021643 -0.000083575 -0.000074955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459065 RMS 0.000356809 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 = 0.014273479 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.41647 # 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 -3.167489 0.283342 -0.353612 2 6 0 -2.143032 1.196309 -0.086442 3 6 0 -0.874763 0.735279 0.280080 4 6 0 -0.629633 -0.650798 0.375224 5 6 0 -1.664449 -1.560598 0.116951 6 6 0 -2.928333 -1.091034 -0.248635 7 1 0 0.632861 1.649544 1.561806 8 1 0 -4.152291 0.643205 -0.646798 9 1 0 -2.332198 2.265695 -0.172778 10 6 0 0.277399 1.672395 0.513779 11 6 0 0.743127 -1.100999 0.701420 12 1 0 -1.484174 -2.630715 0.197644 13 1 0 -3.729967 -1.799103 -0.455818 14 1 0 0.882058 -2.193388 0.621419 15 8 0 1.357232 1.331128 -0.361314 16 16 0 1.897517 -0.272095 -0.474253 17 8 0 3.216417 -0.387244 0.140676 18 1 0 0.058486 2.721758 0.229809 19 1 0 1.019893 -0.860080 1.747350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397999 0.000000 3 C 2.421240 1.398353 0.000000 4 C 2.800809 2.432142 1.410799 0.000000 5 C 2.425010 2.805520 2.433365 1.401885 0.000000 6 C 1.398973 2.423828 2.798590 2.422195 1.396977 7 H 4.469676 3.260019 2.179824 2.879834 4.203599 8 H 1.088712 2.158019 3.407311 3.889485 3.410193 9 H 2.158735 1.089415 2.161334 3.421252 3.894912 10 C 3.814327 2.538781 1.503423 2.497826 3.792162 11 C 4.280469 3.772037 2.483348 1.481066 2.519773 12 H 3.410155 3.893701 3.421709 2.163757 1.088192 13 H 2.159492 3.409882 3.888037 3.409003 2.156691 14 H 4.845999 4.598073 3.432204 2.173800 2.672005 15 O 4.644461 3.513627 2.397546 2.901406 4.209676 16 S 5.096798 4.316554 3.044562 2.692864 3.833714 17 O 6.438033 5.593113 4.244673 3.862198 5.019977 18 H 4.085728 2.696978 2.195354 3.445111 4.617338 19 H 4.822408 4.194713 2.878849 2.155798 3.217859 6 7 8 9 10 6 C 0.000000 7 H 4.844643 0.000000 8 H 2.159674 5.365476 0.000000 9 H 3.410096 3.489986 2.483930 0.000000 10 C 4.300527 1.106904 4.693434 2.762853 0.000000 11 C 3.792403 2.884079 5.368897 4.642895 2.818480 12 H 2.157632 4.966225 4.307027 4.983089 4.660455 13 H 1.089452 5.915932 2.485901 4.307720 5.389843 14 H 4.060943 3.964158 5.916021 5.553882 3.914266 15 O 4.923985 2.079541 5.559639 3.810624 1.431185 16 S 4.900039 3.072065 6.121088 4.941836 2.716989 17 O 6.197163 3.583695 7.481965 6.158203 3.608205 18 H 4.866968 1.803820 4.776972 2.466868 1.108929 19 H 4.430099 2.546061 5.894344 4.969292 2.913147 11 12 13 14 15 11 C 0.000000 12 H 2.748580 0.000000 13 H 4.672806 2.482373 0.000000 14 H 1.104090 2.443337 4.752544 0.000000 15 O 2.724293 4.907364 5.973849 3.689684 0.000000 16 S 1.844425 4.177364 5.831009 2.433726 1.695578 17 O 2.634586 5.208835 7.113466 2.990401 2.580962 18 H 3.912113 5.570440 5.938068 4.999029 1.992491 19 H 1.108427 3.436144 5.319481 1.750551 3.059681 16 17 18 19 16 S 0.000000 17 O 1.459759 0.000000 18 H 3.583419 4.432423 0.000000 19 H 2.459973 2.762190 4.007093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3385613 0.7065923 0.5803592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2242210115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000255 -0.000177 -0.000175 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770936618545E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 -0.000281558 0.000144594 0.000617796 2 6 -0.000106469 0.000022002 0.000299281 3 6 -0.000034063 -0.000073986 -0.000218512 4 6 -0.000049101 -0.000096261 -0.000477191 5 6 -0.000225128 0.000021380 -0.000237100 6 6 -0.000299228 0.000111405 0.000360970 7 1 0.000016318 -0.000010490 -0.000036915 8 1 -0.000014776 0.000014727 0.000095668 9 1 -0.000003654 0.000001269 0.000041416 10 6 0.000052676 -0.000121516 -0.000377145 11 6 -0.000029747 -0.000311756 -0.000694421 12 1 -0.000023397 0.000003618 -0.000038930 13 1 -0.000028577 0.000018795 0.000053922 14 1 -0.000014926 0.000002639 -0.000104127 15 8 -0.000125304 -0.000252059 -0.000733611 16 16 0.001285211 0.000072412 0.000164508 17 8 -0.000102530 0.000541741 0.001385885 18 1 0.000004427 -0.000009654 -0.000029639 19 1 -0.000020175 -0.000078860 -0.000071856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385885 RMS 0.000338364 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015028410 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.68579 # 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 -3.172553 0.285949 -0.342473 2 6 0 -2.145096 1.197039 -0.080872 3 6 0 -0.874847 0.733907 0.276441 4 6 0 -0.630306 -0.652486 0.366709 5 6 0 -1.667944 -1.560501 0.112685 6 6 0 -2.934001 -1.088935 -0.242457 7 1 0 0.636749 1.647382 1.553995 8 1 0 -4.159142 0.647527 -0.627378 9 1 0 -2.333579 2.266825 -0.163686 10 6 0 0.278477 1.670284 0.506947 11 6 0 0.742200 -1.106517 0.688841 12 1 0 -1.488234 -2.631018 0.189312 13 1 0 -3.737878 -1.795721 -0.445229 14 1 0 0.879179 -2.198523 0.599189 15 8 0 1.355247 1.327783 -0.371497 16 16 0 1.905550 -0.271632 -0.473578 17 8 0 3.216360 -0.379908 0.160181 18 1 0 0.059420 2.719706 0.223343 19 1 0 1.016871 -0.875860 1.737868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397922 0.000000 3 C 2.421398 1.398462 0.000000 4 C 2.801182 2.432213 1.410686 0.000000 5 C 2.424952 2.805203 2.433131 1.402039 0.000000 6 C 1.399005 2.423666 2.798592 2.422516 1.396925 7 H 4.467759 3.257953 2.179794 2.881747 4.204699 8 H 1.088700 2.158011 3.407483 3.889850 3.410154 9 H 2.158637 1.089416 2.161354 3.421233 3.894596 10 C 3.814119 2.538346 1.503360 2.498162 3.792357 11 C 4.281105 3.772971 2.484367 1.481110 2.519296 12 H 3.410047 3.893390 3.421484 2.163816 1.088198 13 H 2.159514 3.409739 3.888029 3.409287 2.156669 14 H 4.845189 4.597669 3.432189 2.173205 2.670504 15 O 4.646206 3.514820 2.397047 2.899799 4.209073 16 S 5.110305 4.326540 3.050287 2.698462 3.843793 17 O 6.443154 5.593753 4.241707 3.861838 5.025185 18 H 4.085213 2.696470 2.195239 3.444990 4.616947 19 H 4.819636 4.195564 2.881964 2.154800 3.212193 6 7 8 9 10 6 C 0.000000 7 H 4.844060 0.000000 8 H 2.159730 5.362711 0.000000 9 H 3.409961 3.486687 2.483912 0.000000 10 C 4.300571 1.106884 4.693100 2.761964 0.000000 11 C 3.792371 2.888524 5.369568 4.643992 2.821126 12 H 2.157472 4.968161 4.306924 4.982779 4.660833 13 H 1.089441 5.915168 2.485981 4.307621 5.389892 14 H 4.059543 3.970065 5.915162 5.553659 3.916251 15 O 4.924918 2.079881 5.562078 3.812142 1.431225 16 S 4.913518 3.066517 6.135878 4.950760 2.716586 17 O 6.204174 3.564690 7.488251 6.157265 3.599262 18 H 4.866547 1.803836 4.776391 2.466036 1.108921 19 H 4.424531 2.558329 5.891197 4.971709 2.922882 11 12 13 14 15 11 C 0.000000 12 H 2.747448 0.000000 13 H 4.672496 2.482189 0.000000 14 H 1.104209 2.441248 4.750818 0.000000 15 O 2.725061 4.906322 5.975084 3.688320 0.000000 16 S 1.844352 4.186156 5.845676 2.432525 1.694516 17 O 2.632282 5.215511 7.122673 2.993745 2.581207 18 H 3.914443 5.570156 5.937638 5.000225 1.992600 19 H 1.108651 3.428434 5.312221 1.750711 3.069196 16 17 18 19 16 S 0.000000 17 O 1.459999 0.000000 18 H 3.583574 4.424689 0.000000 19 H 2.458727 2.751876 4.017287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3456158 0.7050587 0.5790993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1897434938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772661036903E-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 -0.000252326 0.000136850 0.000586189 2 6 -0.000092849 0.000023688 0.000307170 3 6 -0.000029665 -0.000066989 -0.000188557 4 6 -0.000042160 -0.000086618 -0.000441338 5 6 -0.000203233 0.000022349 -0.000237217 6 6 -0.000264086 0.000108385 0.000319472 7 1 0.000017839 -0.000009438 -0.000036775 8 1 -0.000011780 0.000013376 0.000090623 9 1 -0.000002739 0.000000819 0.000042616 10 6 0.000058540 -0.000114486 -0.000362275 11 6 -0.000024527 -0.000294384 -0.000648134 12 1 -0.000021444 0.000004275 -0.000039095 13 1 -0.000025459 0.000017375 0.000046868 14 1 -0.000014128 0.000004240 -0.000097575 15 8 -0.000137183 -0.000259366 -0.000729545 16 16 0.001199058 0.000049638 0.000173331 17 8 -0.000139801 0.000534041 0.001311852 18 1 0.000004863 -0.000009256 -0.000028620 19 1 -0.000018920 -0.000074500 -0.000068989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311852 RMS 0.000320749 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 = 0.015840415 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.95512 # 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 -3.177342 0.288581 -0.331321 2 6 0 -2.147042 1.197809 -0.074899 3 6 0 -0.874864 0.732580 0.273127 4 6 0 -0.630911 -0.654122 0.358385 5 6 0 -1.671237 -1.560362 0.108200 6 6 0 -2.939329 -1.086809 -0.236679 7 1 0 0.641159 1.645366 1.545962 8 1 0 -4.165640 0.651860 -0.607977 9 1 0 -2.334885 2.267997 -0.153914 10 6 0 0.279707 1.668201 0.500032 11 6 0 0.741317 -1.112017 0.676437 12 1 0 -1.492072 -2.631275 0.180538 13 1 0 -3.745298 -1.792325 -0.435480 14 1 0 0.876315 -2.203548 0.577142 15 8 0 1.353030 1.324185 -0.382129 16 16 0 1.913406 -0.271304 -0.472823 17 8 0 3.215824 -0.372287 0.179717 18 1 0 0.060487 2.717656 0.216727 19 1 0 1.013940 -0.891613 1.728432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397844 0.000000 3 C 2.421549 1.398569 0.000000 4 C 2.801552 2.432291 1.410577 0.000000 5 C 2.424896 2.804893 2.432899 1.402192 0.000000 6 C 1.399037 2.423505 2.798589 2.422832 1.396872 7 H 4.466095 3.256004 2.179819 2.883773 4.206070 8 H 1.088689 2.158002 3.407649 3.890213 3.410114 9 H 2.158540 1.089417 2.161372 3.421222 3.894286 10 C 3.813881 2.537897 1.503298 2.498495 3.792537 11 C 4.281721 3.773913 2.485405 1.481159 2.518794 12 H 3.409940 3.893086 3.421263 2.163876 1.088204 13 H 2.159535 3.409596 3.888015 3.409565 2.156646 14 H 4.844393 4.597290 3.432186 2.172626 2.669011 15 O 4.647508 3.515802 2.396428 2.897945 4.207996 16 S 5.123398 4.336343 3.055924 2.703887 3.853430 17 O 6.447517 5.593779 4.238300 3.861182 5.029911 18 H 4.084643 2.695953 2.195128 3.444850 4.616502 19 H 4.816875 4.196367 2.885047 2.153826 3.206643 6 7 8 9 10 6 C 0.000000 7 H 4.843809 0.000000 8 H 2.159785 5.360208 0.000000 9 H 3.409828 3.483402 2.483896 0.000000 10 C 4.300583 1.106859 4.692733 2.761067 0.000000 11 C 3.792304 2.892968 5.370215 4.645104 2.823794 12 H 2.157313 4.970384 4.306820 4.982475 4.661199 13 H 1.089431 5.914798 2.486058 4.307523 5.389906 14 H 4.058146 3.975934 5.914319 5.553464 3.918205 15 O 4.925282 2.080252 5.564059 3.813605 1.431286 16 S 4.926444 3.060674 6.150228 4.959610 2.716082 17 O 6.210462 3.544918 7.493688 6.155711 3.589844 18 H 4.866049 1.803843 4.775752 2.465234 1.108907 19 H 4.419061 2.570704 5.888053 4.974032 2.932697 11 12 13 14 15 11 C 0.000000 12 H 2.746286 0.000000 13 H 4.672139 2.482003 0.000000 14 H 1.104321 2.439160 4.749085 0.000000 15 O 2.725772 4.904780 5.975653 3.686782 0.000000 16 S 1.844286 4.194476 5.859678 2.431369 1.693467 17 O 2.630041 5.221811 7.131072 2.997460 2.581412 18 H 3.916792 5.569813 5.937113 5.001373 1.992751 19 H 1.108871 3.420892 5.305106 1.750882 3.078833 16 17 18 19 16 S 0.000000 17 O 1.460240 0.000000 18 H 3.583667 4.416477 0.000000 19 H 2.457508 2.741625 4.027548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523635 0.7036302 0.5779442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1607090590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000211 -0.000168 -0.000191 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774294936673E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-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 -0.000225895 0.000128924 0.000555648 2 6 -0.000079850 0.000024199 0.000309718 3 6 -0.000025278 -0.000061069 -0.000164009 4 6 -0.000036104 -0.000078346 -0.000408925 5 6 -0.000184413 0.000023018 -0.000234654 6 6 -0.000233660 0.000105028 0.000284139 7 1 0.000018679 -0.000008382 -0.000036448 8 1 -0.000009048 0.000012059 0.000085806 9 1 -0.000001789 0.000000281 0.000043066 10 6 0.000062688 -0.000107773 -0.000347899 11 6 -0.000019915 -0.000278410 -0.000605464 12 1 -0.000019798 0.000004882 -0.000038790 13 1 -0.000022724 0.000016151 0.000040948 14 1 -0.000013365 0.000005775 -0.000091513 15 8 -0.000142588 -0.000262954 -0.000715762 16 16 0.001117901 0.000031501 0.000180928 17 8 -0.000172167 0.000524470 0.001237371 18 1 0.000005169 -0.000008894 -0.000027759 19 1 -0.000017843 -0.000070460 -0.000066404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237371 RMS 0.000303719 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 = 0.016736133 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.22445 # 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 -3.181875 0.291227 -0.320158 2 6 0 -2.148860 1.198607 -0.068588 3 6 0 -0.874806 0.731289 0.270076 4 6 0 -0.631454 -0.655718 0.350222 5 6 0 -1.674359 -1.560186 0.103534 6 6 0 -2.944360 -1.084663 -0.231238 7 1 0 0.645986 1.643516 1.537729 8 1 0 -4.171807 0.656193 -0.588589 9 1 0 -2.336090 2.269193 -0.143575 10 6 0 0.281069 1.666149 0.493030 11 6 0 0.740471 -1.117509 0.664180 12 1 0 -1.495732 -2.631488 0.171396 13 1 0 -3.752295 -1.788918 -0.426445 14 1 0 0.873465 -2.208473 0.555227 15 8 0 1.350652 1.320367 -0.393101 16 16 0 1.921088 -0.271089 -0.471988 17 8 0 3.214820 -0.364397 0.199247 18 1 0 0.061671 2.715604 0.209931 19 1 0 1.011082 -0.907371 1.719022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397765 0.000000 3 C 2.421694 1.398675 0.000000 4 C 2.801921 2.432374 1.410472 0.000000 5 C 2.424841 2.804588 2.432669 1.402343 0.000000 6 C 1.399069 2.423344 2.798580 2.423143 1.396817 7 H 4.464634 3.254130 2.179888 2.885915 4.207686 8 H 1.088678 2.157992 3.407809 3.890575 3.410076 9 H 2.158444 1.089418 2.161390 3.421216 3.893981 10 C 3.813616 2.537432 1.503236 2.498831 3.792708 11 C 4.282320 3.774861 2.486462 1.481216 2.518271 12 H 3.409835 3.892788 3.421046 2.163937 1.088210 13 H 2.159555 3.409453 3.887997 3.409839 2.156621 14 H 4.843613 4.596932 3.432195 2.172063 2.667529 15 O 4.648468 3.516634 2.395721 2.895891 4.206533 16 S 5.136096 4.345942 3.061444 2.709140 3.862672 17 O 6.451150 5.593190 4.234452 3.860245 5.034197 18 H 4.084016 2.695422 2.195020 3.444694 4.616005 19 H 4.814124 4.197133 2.888118 2.152875 3.201182 6 7 8 9 10 6 C 0.000000 7 H 4.843841 0.000000 8 H 2.159839 5.357907 0.000000 9 H 3.409695 3.480091 2.483881 0.000000 10 C 4.300572 1.106831 4.692336 2.760154 0.000000 11 C 3.792207 2.897460 5.370840 4.646229 2.826499 12 H 2.157153 4.972875 4.306716 4.982176 4.661561 13 H 1.089421 5.914766 2.486131 4.307425 5.389892 14 H 4.056756 3.981818 5.913493 5.553293 3.920140 15 O 4.925190 2.080645 5.565690 3.815050 1.431363 16 S 4.938871 3.054596 6.164156 4.968345 2.715476 17 O 6.216076 3.524508 7.498303 6.153530 3.579989 18 H 4.865478 1.803842 4.775054 2.464449 1.108890 19 H 4.413669 2.583251 5.884908 4.976282 2.942614 11 12 13 14 15 11 C 0.000000 12 H 2.745099 0.000000 13 H 4.671745 2.481817 0.000000 14 H 1.104428 2.437080 4.747353 0.000000 15 O 2.726427 4.902827 5.975687 3.685071 0.000000 16 S 1.844224 4.202390 5.873087 2.430256 1.692440 17 O 2.627878 5.227789 7.138728 3.001547 2.581555 18 H 3.919167 5.569415 5.936499 5.002477 1.992939 19 H 1.109090 3.413480 5.298105 1.751064 3.088557 16 17 18 19 16 S 0.000000 17 O 1.460482 0.000000 18 H 3.583682 4.407819 0.000000 19 H 2.456317 2.731483 4.037906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3588118 0.7022985 0.5768853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1365561505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775841218178E-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=9.45D-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=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201940 0.000120817 0.000525913 2 6 -0.000067563 0.000023701 0.000307571 3 6 -0.000021107 -0.000055989 -0.000144107 4 6 -0.000030840 -0.000071197 -0.000379443 5 6 -0.000168173 0.000023435 -0.000229635 6 6 -0.000207179 0.000101274 0.000254232 7 1 0.000018940 -0.000007329 -0.000035891 8 1 -0.000006538 0.000010767 0.000081168 9 1 -0.000000838 -0.000000310 0.000042850 10 6 0.000065185 -0.000101249 -0.000333745 11 6 -0.000015794 -0.000263509 -0.000566029 12 1 -0.000018402 0.000005428 -0.000038053 13 1 -0.000020300 0.000015074 0.000036022 14 1 -0.000012629 0.000007315 -0.000085882 15 8 -0.000142571 -0.000262963 -0.000693847 16 16 0.001041344 0.000017682 0.000187314 17 8 -0.000200022 0.000512294 0.001162693 18 1 0.000005345 -0.000008547 -0.000027004 19 1 -0.000016918 -0.000066695 -0.000064126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162693 RMS 0.000287081 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 45 Maximum DWI gradient std dev = 0.017742001 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.49379 # 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 -3.186171 0.293878 -0.308982 2 6 0 -2.150544 1.199418 -0.062002 3 6 0 -0.874669 0.730020 0.267231 4 6 0 -0.631939 -0.657283 0.342193 5 6 0 -1.677335 -1.559978 0.098721 6 6 0 -2.949132 -1.082501 -0.226074 7 1 0 0.651131 1.641847 1.529320 8 1 0 -4.177664 0.660515 -0.569201 9 1 0 -2.337175 2.270396 -0.132770 10 6 0 0.282544 1.664128 0.485934 11 6 0 0.739660 -1.123007 0.652034 12 1 0 -1.499251 -2.631660 0.161956 13 1 0 -3.758933 -1.785502 -0.417992 14 1 0 0.870629 -2.213306 0.533383 15 8 0 1.348176 1.316360 -0.404317 16 16 0 1.928605 -0.270967 -0.471075 17 8 0 3.213360 -0.356260 0.218742 18 1 0 0.062951 2.713546 0.202923 19 1 0 1.008280 -0.923172 1.709613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397686 0.000000 3 C 2.421835 1.398780 0.000000 4 C 2.802291 2.432461 1.410371 0.000000 5 C 2.424787 2.804287 2.432440 1.402494 0.000000 6 C 1.399100 2.423183 2.798568 2.423452 1.396762 7 H 4.463324 3.252296 2.179991 2.888172 4.209520 8 H 1.088667 2.157982 3.407965 3.890937 3.410037 9 H 2.158349 1.089419 2.161407 3.421216 3.893680 10 C 3.813327 2.536948 1.503173 2.499178 3.792878 11 C 4.282904 3.775816 2.487538 1.481279 2.517730 12 H 3.409729 3.892493 3.420831 2.163997 1.088216 13 H 2.159574 3.409309 3.887977 3.410110 2.156595 14 H 4.842847 4.596591 3.432211 2.171514 2.666062 15 O 4.649178 3.517370 2.394955 2.893683 4.204770 16 S 5.148422 4.355321 3.066825 2.714228 3.871566 17 O 6.454081 5.591995 4.230170 3.859039 5.038079 18 H 4.083336 2.694871 2.194912 3.444526 4.615459 19 H 4.811377 4.197877 2.891195 2.151942 3.195782 6 7 8 9 10 6 C 0.000000 7 H 4.844108 0.000000 8 H 2.159891 5.355751 0.000000 9 H 3.409563 3.476721 2.483866 0.000000 10 C 4.300542 1.106801 4.691909 2.759218 0.000000 11 C 3.792085 2.902049 5.371447 4.647367 2.829252 12 H 2.156993 4.975610 4.306612 4.981881 4.661926 13 H 1.089412 5.915016 2.486201 4.307326 5.389858 14 H 4.055375 3.987766 5.912681 5.553139 3.922065 15 O 4.924750 2.081049 5.567067 3.816508 1.431454 16 S 4.950852 3.048340 6.177686 4.976932 2.714770 17 O 6.221061 3.503579 7.502128 6.150717 3.569740 18 H 4.864839 1.803836 4.774299 2.463671 1.108871 19 H 4.408331 2.596033 5.881758 4.978486 2.952661 11 12 13 14 15 11 C 0.000000 12 H 2.743890 0.000000 13 H 4.671316 2.481630 0.000000 14 H 1.104528 2.435017 4.745626 0.000000 15 O 2.727027 4.900548 5.975307 3.683188 0.000000 16 S 1.844162 4.209964 5.885976 2.429183 1.691437 17 O 2.625801 5.233486 7.145700 3.005996 2.581622 18 H 3.921579 5.568966 5.935804 5.003541 1.993157 19 H 1.109308 3.406154 5.291184 1.751260 3.098343 16 17 18 19 16 S 0.000000 17 O 1.460725 0.000000 18 H 3.583610 4.398755 0.000000 19 H 2.455151 2.721482 4.048393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3649676 0.7010556 0.5759140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1167271614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777301690828E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-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 -0.000180163 0.000112567 0.000496764 2 6 -0.000056045 0.000022369 0.000301351 3 6 -0.000017307 -0.000051550 -0.000128112 4 6 -0.000026271 -0.000064951 -0.000352413 5 6 -0.000154081 0.000023641 -0.000222429 6 6 -0.000183963 0.000097087 0.000229002 7 1 0.000018720 -0.000006292 -0.000035086 8 1 -0.000004214 0.000009495 0.000076666 9 1 0.000000088 -0.000000925 0.000042054 10 6 0.000066149 -0.000094828 -0.000319579 11 6 -0.000012070 -0.000249394 -0.000529382 12 1 -0.000017206 0.000005905 -0.000036935 13 1 -0.000018125 0.000014100 0.000031946 14 1 -0.000011918 0.000008916 -0.000080615 15 8 -0.000138133 -0.000259629 -0.000665294 16 16 0.000968945 0.000007705 0.000192537 17 8 -0.000223679 0.000497148 0.001087986 18 1 0.000005395 -0.000008202 -0.000026299 19 1 -0.000016121 -0.000063160 -0.000062161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087986 RMS 0.000270692 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 = 0.018888782 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.76313 # 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 -3.190245 0.296523 -0.297789 2 6 0 -2.152090 1.200230 -0.055199 3 6 0 -0.874450 0.728767 0.264538 4 6 0 -0.632371 -0.658824 0.334269 5 6 0 -1.680191 -1.559744 0.093796 6 6 0 -2.953682 -1.080330 -0.221124 7 1 0 0.656502 1.640375 1.520754 8 1 0 -4.183231 0.664815 -0.549803 9 1 0 -2.338124 2.271593 -0.121595 10 6 0 0.284114 1.662143 0.478739 11 6 0 0.738880 -1.128520 0.639962 12 1 0 -1.502664 -2.631794 0.152284 13 1 0 -3.765268 -1.782081 -0.409999 14 1 0 0.867804 -2.218053 0.511541 15 8 0 1.345659 1.312196 -0.415692 16 16 0 1.935968 -0.270917 -0.470084 17 8 0 3.211454 -0.347904 0.238182 18 1 0 0.064307 2.711481 0.195681 19 1 0 1.005518 -0.939057 1.700174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397606 0.000000 3 C 2.421973 1.398883 0.000000 4 C 2.802660 2.432552 1.410274 0.000000 5 C 2.424733 2.803987 2.432212 1.402644 0.000000 6 C 1.399129 2.423021 2.798554 2.423760 1.396707 7 H 4.462118 3.250468 2.180120 2.890546 4.211545 8 H 1.088656 2.157970 3.408119 3.891299 3.409999 9 H 2.158253 1.089420 2.161423 3.421220 3.893381 10 C 3.813016 2.536444 1.503112 2.499541 3.793051 11 C 4.283474 3.776776 2.488633 1.481349 2.517173 12 H 3.409624 3.892199 3.420618 2.164056 1.088222 13 H 2.159592 3.409164 3.887954 3.410379 2.156569 14 H 4.842094 4.596261 3.432231 2.170979 2.664613 15 O 4.649723 3.518059 2.394157 2.891361 4.202784 16 S 5.160400 4.364472 3.072049 2.719158 3.880160 17 O 6.456338 5.590205 4.225461 3.857577 5.041587 18 H 4.082603 2.694297 2.194803 3.444347 4.614870 19 H 4.808632 4.198615 2.894299 2.151025 3.190414 6 7 8 9 10 6 C 0.000000 7 H 4.844564 0.000000 8 H 2.159943 5.353685 0.000000 9 H 3.409429 3.473259 2.483851 0.000000 10 C 4.300499 1.106770 4.691454 2.758254 0.000000 11 C 3.791940 2.906779 5.372037 4.648515 2.832068 12 H 2.156833 4.978568 4.306507 4.981587 4.662300 13 H 1.089404 5.915493 2.486270 4.307225 5.389808 14 H 4.054006 3.993823 5.911881 5.552995 3.923989 15 O 4.924060 2.081457 5.568278 3.818009 1.431554 16 S 4.962439 3.041957 6.190844 4.985344 2.713965 17 O 6.225456 3.482244 7.505191 6.147277 3.559139 18 H 4.864136 1.803824 4.773486 2.462892 1.108850 19 H 4.403023 2.609114 5.878599 4.980668 2.962865 11 12 13 14 15 11 C 0.000000 12 H 2.742660 0.000000 13 H 4.670858 2.481442 0.000000 14 H 1.104624 2.432975 4.743908 0.000000 15 O 2.727579 4.898020 5.974626 3.681137 0.000000 16 S 1.844099 4.217259 5.898416 2.428148 1.690465 17 O 2.623816 5.238935 7.152038 3.010794 2.581603 18 H 3.924035 5.568471 5.935031 5.004566 1.993399 19 H 1.109523 3.398867 5.284309 1.751469 3.108171 16 17 18 19 16 S 0.000000 17 O 1.460970 0.000000 18 H 3.583442 4.389325 0.000000 19 H 2.454010 2.711648 4.059040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3708367 0.6998937 0.5750221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1006863902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000166 -0.000158 -0.000214 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778677391089E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-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=9.69D-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 -0.000160299 0.000104214 0.000468010 2 6 -0.000045329 0.000020377 0.000291670 3 6 -0.000013987 -0.000047586 -0.000115334 4 6 -0.000022314 -0.000059427 -0.000327385 5 6 -0.000141747 0.000023670 -0.000213313 6 6 -0.000163433 0.000092470 0.000207704 7 1 0.000018111 -0.000005285 -0.000034031 8 1 -0.000002049 0.000008240 0.000072262 9 1 0.000000971 -0.000001540 0.000040757 10 6 0.000065743 -0.000088460 -0.000305200 11 6 -0.000008654 -0.000235828 -0.000495069 12 1 -0.000016168 0.000006310 -0.000035486 13 1 -0.000016148 0.000013194 0.000028585 14 1 -0.000011227 0.000010617 -0.000075638 15 8 -0.000130224 -0.000253261 -0.000631488 16 16 0.000900265 0.000001018 0.000196666 17 8 -0.000243409 0.000478929 0.001013385 18 1 0.000005332 -0.000007852 -0.000025598 19 1 -0.000015433 -0.000059800 -0.000060500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013385 RMS 0.000254462 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 = 0.020211065 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.03247 # 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 -3.194115 0.299153 -0.286573 2 6 0 -2.153498 1.201032 -0.048229 3 6 0 -0.874148 0.727520 0.261948 4 6 0 -0.632755 -0.660348 0.326422 5 6 0 -1.682949 -1.559488 0.088790 6 6 0 -2.958040 -1.078155 -0.216330 7 1 0 0.662018 1.639110 1.512048 8 1 0 -4.188528 0.669085 -0.530380 9 1 0 -2.338926 2.272770 -0.110137 10 6 0 0.285761 1.660195 0.471441 11 6 0 0.738128 -1.134059 0.627924 12 1 0 -1.506001 -2.631893 0.142443 13 1 0 -3.771351 -1.778659 -0.402349 14 1 0 0.864990 -2.222717 0.489632 15 8 0 1.343150 1.307909 -0.427155 16 16 0 1.943187 -0.270918 -0.469016 17 8 0 3.209110 -0.339357 0.257555 18 1 0 0.065720 2.709408 0.188184 19 1 0 1.002784 -0.955066 1.690673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 C 2.422111 1.398985 0.000000 4 C 2.803029 2.432644 1.410179 0.000000 5 C 2.424679 2.803687 2.431985 1.402794 0.000000 6 C 1.399158 2.422858 2.798539 2.424066 1.396652 7 H 4.460974 3.248617 2.180264 2.893035 4.213736 8 H 1.088646 2.157959 3.408272 3.891661 3.409961 9 H 2.158157 1.089421 2.161439 3.421225 3.893081 10 C 3.812684 2.535917 1.503050 2.499925 3.793232 11 C 4.284033 3.777742 2.489749 1.481426 2.516599 12 H 3.409518 3.891904 3.420406 2.164115 1.088228 13 H 2.159608 3.409018 3.887931 3.410647 2.156542 14 H 4.841349 4.595935 3.432250 2.170455 2.663183 15 O 4.650175 3.518744 2.393350 2.888964 4.200648 16 S 5.172054 4.373389 3.077103 2.723941 3.888499 17 O 6.457946 5.587833 4.220337 3.855866 5.044745 18 H 4.081819 2.693700 2.194692 3.444159 4.614239 19 H 4.805885 4.199364 2.897452 2.150123 3.185047 6 7 8 9 10 6 C 0.000000 7 H 4.845167 0.000000 8 H 2.159994 5.351660 0.000000 9 H 3.409293 3.469680 2.483836 0.000000 10 C 4.300447 1.106742 4.690972 2.757256 0.000000 11 C 3.791774 2.911689 5.372610 4.649675 2.834957 12 H 2.156673 4.981725 4.306402 4.981292 4.662689 13 H 1.089395 5.916149 2.486338 4.307122 5.389748 14 H 4.052649 4.000030 5.911090 5.552855 3.925920 15 O 4.923209 2.081861 5.569401 3.819573 1.431661 16 S 4.973682 3.035493 6.203653 4.993559 2.713065 17 O 6.229297 3.460602 7.507520 6.143217 3.548229 18 H 4.863373 1.803809 4.772618 2.462107 1.108828 19 H 4.397720 2.622551 5.875429 4.982857 2.973254 11 12 13 14 15 11 C 0.000000 12 H 2.741407 0.000000 13 H 4.670371 2.481253 0.000000 14 H 1.104715 2.430959 4.742201 0.000000 15 O 2.728085 4.895318 5.973746 3.678921 0.000000 16 S 1.844033 4.224332 5.910471 2.427146 1.689524 17 O 2.621923 5.244163 7.157786 3.015926 2.581496 18 H 3.926543 5.567934 5.934188 5.005553 1.993658 19 H 1.109738 3.391573 5.277443 1.751693 3.118028 16 17 18 19 16 S 0.000000 17 O 1.461216 0.000000 18 H 3.583175 4.379576 0.000000 19 H 2.452891 2.702000 4.069882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3764233 0.6988059 0.5742017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0879340063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779968857004E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142108 0.000095834 0.000439482 2 6 -0.000035463 0.000017886 0.000279092 3 6 -0.000011191 -0.000043973 -0.000105113 4 6 -0.000018880 -0.000054442 -0.000303952 5 6 -0.000130866 0.000023542 -0.000202579 6 6 -0.000145066 0.000087426 0.000189663 7 1 0.000017198 -0.000004320 -0.000032740 8 1 -0.000000022 0.000007003 0.000067922 9 1 0.000001796 -0.000002135 0.000039052 10 6 0.000064140 -0.000082122 -0.000290451 11 6 -0.000005497 -0.000222618 -0.000462632 12 1 -0.000015251 0.000006643 -0.000033759 13 1 -0.000014332 0.000012332 0.000025806 14 1 -0.000010552 0.000012447 -0.000070878 15 8 -0.000119715 -0.000244217 -0.000593691 16 16 0.000834865 -0.000002938 0.000199731 17 8 -0.000259393 0.000457714 0.000939033 18 1 0.000005171 -0.000007494 -0.000024859 19 1 -0.000014833 -0.000056569 -0.000059127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939033 RMS 0.000238337 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 = 0.021745251 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.30182 # 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 -3.197794 0.301761 -0.275331 2 6 0 -2.154766 1.201816 -0.041140 3 6 0 -0.873762 0.726275 0.259416 4 6 0 -0.633093 -0.661860 0.318628 5 6 0 -1.685629 -1.559214 0.083732 6 6 0 -2.962235 -1.075982 -0.211641 7 1 0 0.667609 1.638060 1.503221 8 1 0 -4.193572 0.673314 -0.510920 9 1 0 -2.339572 2.273917 -0.098476 10 6 0 0.287469 1.658289 0.464037 11 6 0 0.737400 -1.139630 0.615883 12 1 0 -1.509287 -2.631958 0.132488 13 1 0 -3.777223 -1.775240 -0.394933 14 1 0 0.862184 -2.227300 0.467586 15 8 0 1.340694 1.303527 -0.438642 16 16 0 1.950275 -0.270953 -0.467872 17 8 0 3.206338 -0.330653 0.276853 18 1 0 0.067171 2.707327 0.180417 19 1 0 1.000066 -0.971239 1.681079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397445 0.000000 3 C 2.422249 1.399087 0.000000 4 C 2.803399 2.432737 1.410087 0.000000 5 C 2.424624 2.803385 2.431759 1.402944 0.000000 6 C 1.399186 2.422692 2.798525 2.424373 1.396597 7 H 4.459853 3.246715 2.180419 2.895638 4.216069 8 H 1.088635 2.157947 3.408425 3.892024 3.409922 9 H 2.158059 1.089422 2.161453 3.421233 3.892779 10 C 3.812334 2.535366 1.502989 2.500334 3.793424 11 C 4.284580 3.778713 2.490886 1.481511 2.516009 12 H 3.409411 3.891608 3.420195 2.164174 1.088234 13 H 2.159625 3.408871 3.887909 3.410915 2.156515 14 H 4.840610 4.595610 3.432266 2.169941 2.661773 15 O 4.650600 3.519459 2.392555 2.886527 4.198427 16 S 5.183406 4.382067 3.081980 2.728586 3.896624 17 O 6.458929 5.584892 4.214810 3.853917 5.047573 18 H 4.080987 2.693076 2.194576 3.443965 4.613570 19 H 4.803134 4.200139 2.900674 2.149231 3.179652 6 7 8 9 10 6 C 0.000000 7 H 4.845879 0.000000 8 H 2.160045 5.349633 0.000000 9 H 3.409154 3.465961 2.483818 0.000000 10 C 4.300389 1.106716 4.690463 2.756222 0.000000 11 C 3.791588 2.916814 5.373167 4.650845 2.837930 12 H 2.156513 4.985062 4.306296 4.980997 4.663097 13 H 1.089387 5.916937 2.486406 4.307017 5.389682 14 H 4.051304 4.006421 5.910305 5.552713 3.927863 15 O 4.922274 2.082256 5.570501 3.821220 1.431771 16 S 4.984625 3.028988 6.216136 5.001560 2.712075 17 O 6.232611 3.438743 7.509141 6.138548 3.537051 18 H 4.862555 1.803792 4.771697 2.461309 1.108807 19 H 4.392401 2.636400 5.872247 4.985081 2.983857 11 12 13 14 15 11 C 0.000000 12 H 2.740130 0.000000 13 H 4.669858 2.481063 0.000000 14 H 1.104803 2.428974 4.740506 0.000000 15 O 2.728553 4.892507 5.972754 3.676542 0.000000 16 S 1.843961 4.231235 5.922199 2.426173 1.688618 17 O 2.620123 5.249187 7.162978 3.021375 2.581300 18 H 3.929111 5.567359 5.933280 5.006501 1.993928 19 H 1.109951 3.384224 5.270553 1.751931 3.127908 16 17 18 19 16 S 0.000000 17 O 1.461462 0.000000 18 H 3.582808 4.369553 0.000000 19 H 2.451793 2.692552 4.080947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3817297 0.6977861 0.5734461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0780128302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781176350187E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=9.27D-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 -0.000125397 0.000087469 0.000411056 2 6 -0.000026417 0.000015051 0.000264182 3 6 -0.000008980 -0.000040586 -0.000096869 4 6 -0.000015900 -0.000049893 -0.000281759 5 6 -0.000121121 0.000023287 -0.000190524 6 6 -0.000128465 0.000082010 0.000174207 7 1 0.000016060 -0.000003408 -0.000031237 8 1 0.000001880 0.000005790 0.000063623 9 1 0.000002548 -0.000002696 0.000037004 10 6 0.000061533 -0.000075813 -0.000275216 11 6 -0.000002554 -0.000209617 -0.000431631 12 1 -0.000014426 0.000006904 -0.000031797 13 1 -0.000012639 0.000011493 0.000023504 14 1 -0.000009894 0.000014424 -0.000066267 15 8 -0.000107409 -0.000232889 -0.000553022 16 16 0.000772346 -0.000004694 0.000201730 17 8 -0.000271788 0.000433717 0.000865091 18 1 0.000004927 -0.000007127 -0.000024053 19 1 -0.000014304 -0.000053422 -0.000058021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865091 RMS 0.000222297 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 = 0.023538717 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.57117 # 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 -3.201296 0.304339 -0.264059 2 6 0 -2.155896 1.202573 -0.033972 3 6 0 -0.873294 0.725025 0.256905 4 6 0 -0.633391 -0.663365 0.310865 5 6 0 -1.688245 -1.558926 0.078649 6 6 0 -2.966289 -1.073816 -0.207007 7 1 0 0.673212 1.637233 1.494287 8 1 0 -4.198375 0.677494 -0.491416 9 1 0 -2.340057 2.275024 -0.086681 10 6 0 0.289221 1.656426 0.456524 11 6 0 0.736693 -1.145240 0.603801 12 1 0 -1.512543 -2.631994 0.122474 13 1 0 -3.782922 -1.771831 -0.387656 14 1 0 0.859387 -2.231798 0.445336 15 8 0 1.338326 1.299080 -0.450103 16 16 0 1.957243 -0.271003 -0.466651 17 8 0 3.203144 -0.321824 0.296071 18 1 0 0.068643 2.705239 0.172371 19 1 0 0.997354 -0.987615 1.671356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397363 0.000000 3 C 2.422390 1.399189 0.000000 4 C 2.803769 2.432829 1.409997 0.000000 5 C 2.424567 2.803080 2.431533 1.403093 0.000000 6 C 1.399212 2.422524 2.798513 2.424680 1.396541 7 H 4.458721 3.244743 2.180577 2.898353 4.218523 8 H 1.088624 2.157935 3.408579 3.892386 3.409882 9 H 2.157960 1.089424 2.161467 3.421240 3.892475 10 C 3.811966 2.534791 1.502929 2.500772 3.793633 11 C 4.285116 3.779690 2.492045 1.481603 2.515402 12 H 3.409303 3.891309 3.419984 2.164232 1.088241 13 H 2.159640 3.408721 3.887889 3.411183 2.156488 14 H 4.839873 4.595277 3.432272 2.169436 2.660384 15 O 4.651052 3.520236 2.391790 2.884082 4.196178 16 S 5.194476 4.390507 3.086672 2.733105 3.904572 17 O 6.459309 5.581399 4.208892 3.851736 5.050087 18 H 4.080109 2.692426 2.194456 3.443766 4.612867 19 H 4.800379 4.200959 2.903985 2.148349 3.174201 6 7 8 9 10 6 C 0.000000 7 H 4.846664 0.000000 8 H 2.160095 5.347567 0.000000 9 H 3.409013 3.462084 2.483799 0.000000 10 C 4.300330 1.106693 4.689927 2.755148 0.000000 11 C 3.791384 2.922182 5.373710 4.652028 2.840995 12 H 2.156352 4.988557 4.306189 4.980698 4.663528 13 H 1.089379 5.917816 2.486475 4.306910 5.389613 14 H 4.049972 4.013024 5.909521 5.552561 3.929822 15 O 4.921325 2.082637 5.571636 3.822963 1.431883 16 S 4.995307 3.022479 6.228314 5.009333 2.711001 17 O 6.235421 3.416750 7.510077 6.133286 3.525643 18 H 4.861687 1.803775 4.770724 2.460494 1.108786 19 H 4.387043 2.650707 5.869052 4.987366 2.994699 11 12 13 14 15 11 C 0.000000 12 H 2.738828 0.000000 13 H 4.669317 2.480873 0.000000 14 H 1.104886 2.427025 4.738826 0.000000 15 O 2.728988 4.889647 5.971731 3.674003 0.000000 16 S 1.843882 4.238014 5.933651 2.425227 1.687748 17 O 2.618414 5.254020 7.167643 3.027124 2.581017 18 H 3.931744 5.566749 5.932313 5.007407 1.994204 19 H 1.110163 3.376774 5.263607 1.752185 3.137806 16 17 18 19 16 S 0.000000 17 O 1.461710 0.000000 18 H 3.582342 4.359301 0.000000 19 H 2.450713 2.683318 4.092265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867561 0.6968290 0.5727489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705120473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782300027157E-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 -0.000109990 0.000079197 0.000382655 2 6 -0.000018218 0.000012002 0.000247435 3 6 -0.000007354 -0.000037344 -0.000090068 4 6 -0.000013302 -0.000045667 -0.000260504 5 6 -0.000112279 0.000022925 -0.000177415 6 6 -0.000113280 0.000076262 0.000160760 7 1 0.000014762 -0.000002560 -0.000029553 8 1 0.000003667 0.000004604 0.000059342 9 1 0.000003224 -0.000003212 0.000034688 10 6 0.000058111 -0.000069545 -0.000259432 11 6 0.000000223 -0.000196705 -0.000401705 12 1 -0.000013663 0.000007095 -0.000029657 13 1 -0.000011040 0.000010669 0.000021569 14 1 -0.000009250 0.000016557 -0.000061742 15 8 -0.000094008 -0.000219685 -0.000510473 16 16 0.000712392 -0.000004778 0.000202731 17 8 -0.000280781 0.000407256 0.000791683 18 1 0.000004620 -0.000006754 -0.000023152 19 1 -0.000013832 -0.000050318 -0.000057161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791683 RMS 0.000206350 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 = 0.025655393 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.84052 # 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 -3.204629 0.306880 -0.252753 2 6 0 -2.156888 1.203297 -0.026763 3 6 0 -0.872744 0.723769 0.254381 4 6 0 -0.633651 -0.664864 0.303113 5 6 0 -1.690812 -1.558627 0.073567 6 6 0 -2.970221 -1.071663 -0.202385 7 1 0 0.678775 1.636633 1.485261 8 1 0 -4.202950 0.681616 -0.471859 9 1 0 -2.340377 2.276084 -0.074815 10 6 0 0.291006 1.654610 0.448901 11 6 0 0.736007 -1.150893 0.591646 12 1 0 -1.515787 -2.632003 0.112446 13 1 0 -3.788475 -1.768436 -0.380430 14 1 0 0.856596 -2.236208 0.422818 15 8 0 1.336077 1.294595 -0.461495 16 16 0 1.964099 -0.271053 -0.465355 17 8 0 3.199533 -0.312901 0.315205 18 1 0 0.070119 2.703146 0.164038 19 1 0 0.994643 -1.004227 1.661472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397282 0.000000 3 C 2.422534 1.399291 0.000000 4 C 2.804140 2.432919 1.409908 0.000000 5 C 2.424508 2.802770 2.431308 1.403243 0.000000 6 C 1.399237 2.422354 2.798504 2.424990 1.396486 7 H 4.457552 3.242681 2.180733 2.901177 4.221079 8 H 1.088614 2.157923 3.408735 3.892748 3.409841 9 H 2.157860 1.089426 2.161481 3.421245 3.892166 10 C 3.811583 2.534191 1.502870 2.501241 3.793860 11 C 4.285641 3.780672 2.493227 1.481701 2.514777 12 H 3.409192 3.891005 3.419774 2.164290 1.088247 13 H 2.159655 3.408571 3.887873 3.411453 2.156461 14 H 4.839136 4.594933 3.432266 2.168937 2.659019 15 O 4.651577 3.521098 2.391069 2.881655 4.193951 16 S 5.205281 4.398705 3.091176 2.737505 3.912372 17 O 6.459102 5.577369 4.202597 3.849328 5.052296 18 H 4.079189 2.691749 2.194331 3.443563 4.612133 19 H 4.797618 4.201839 2.907406 2.147475 3.168670 6 7 8 9 10 6 C 0.000000 7 H 4.847494 0.000000 8 H 2.160145 5.345430 0.000000 9 H 3.408869 3.458036 2.483777 0.000000 10 C 4.300273 1.106675 4.689366 2.754031 0.000000 11 C 3.791159 2.927819 5.374237 4.653222 2.844161 12 H 2.156191 4.992192 4.306081 4.980395 4.663985 13 H 1.089372 5.918752 2.486545 4.306800 5.389545 14 H 4.048651 4.019864 5.908735 5.552392 3.931799 15 O 4.920419 2.083001 5.572851 3.824808 1.431993 16 S 5.005761 3.015995 6.240202 5.016866 2.709849 17 O 6.237747 3.394692 7.510345 6.127444 3.514044 18 H 4.860773 1.803758 4.769703 2.459659 1.108767 19 H 4.381627 2.665515 5.865845 4.989739 3.005803 11 12 13 14 15 11 C 0.000000 12 H 2.737498 0.000000 13 H 4.668750 2.480683 0.000000 14 H 1.104968 2.425115 4.737162 0.000000 15 O 2.729396 4.886789 5.970742 3.671305 0.000000 16 S 1.843795 4.244708 5.944869 2.424304 1.686915 17 O 2.616794 5.258667 7.171802 3.033157 2.580654 18 H 3.934447 5.566109 5.931293 5.008266 1.994482 19 H 1.110375 3.369182 5.256576 1.752455 3.147722 16 17 18 19 16 S 0.000000 17 O 1.461959 0.000000 18 H 3.581781 4.348865 0.000000 19 H 2.449650 2.674305 4.103861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3915009 0.6959301 0.5721049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0650699153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000134 -0.000156 -0.000245 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783340066963E-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=5.52D-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 -0.000095760 0.000071060 0.000354223 2 6 -0.000010848 0.000008863 0.000229345 3 6 -0.000006305 -0.000034169 -0.000084282 4 6 -0.000011029 -0.000041720 -0.000239920 5 6 -0.000104098 0.000022488 -0.000163526 6 6 -0.000099260 0.000070269 0.000148806 7 1 0.000013361 -0.000001785 -0.000027722 8 1 0.000005350 0.000003452 0.000055060 9 1 0.000003813 -0.000003675 0.000032168 10 6 0.000054062 -0.000063350 -0.000243079 11 6 0.000002855 -0.000183787 -0.000372525 12 1 -0.000012944 0.000007221 -0.000027384 13 1 -0.000009512 0.000009853 0.000019908 14 1 -0.000008616 0.000018851 -0.000057245 15 8 -0.000080131 -0.000204999 -0.000466884 16 16 0.000654686 -0.000003683 0.000202734 17 8 -0.000286481 0.000378718 0.000718987 18 1 0.000004265 -0.000006377 -0.000022145 19 1 -0.000013408 -0.000047228 -0.000056521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718987 RMS 0.000190517 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 = 0.028176783 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.10987 # 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 -3.207802 0.309377 -0.241413 2 6 0 -2.157744 1.203983 -0.019545 3 6 0 -0.872115 0.722502 0.251817 4 6 0 -0.633877 -0.666360 0.295358 5 6 0 -1.693340 -1.558320 0.068509 6 6 0 -2.974047 -1.069529 -0.197738 7 1 0 0.684255 1.636266 1.476156 8 1 0 -4.207305 0.685674 -0.452250 9 1 0 -2.340531 2.277091 -0.062934 10 6 0 0.292811 1.652846 0.441168 11 6 0 0.735338 -1.156592 0.579385 12 1 0 -1.519031 -2.631987 0.102452 13 1 0 -3.793905 -1.765063 -0.373181 14 1 0 0.853811 -2.240522 0.399974 15 8 0 1.333974 1.290097 -0.472782 16 16 0 1.970853 -0.271090 -0.463983 17 8 0 3.195510 -0.303919 0.334256 18 1 0 0.071584 2.701050 0.155417 19 1 0 0.991926 -1.021109 1.651396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397200 0.000000 3 C 2.422682 1.399394 0.000000 4 C 2.804510 2.433006 1.409820 0.000000 5 C 2.424447 2.802454 2.431083 1.403394 0.000000 6 C 1.399261 2.422181 2.798499 2.425301 1.396429 7 H 4.456320 3.240516 2.180884 2.904107 4.223719 8 H 1.088603 2.157911 3.408895 3.893109 3.409798 9 H 2.157757 1.089428 2.161494 3.421248 3.891852 10 C 3.811184 2.533566 1.502812 2.501745 3.794109 11 C 4.286156 3.781661 2.494434 1.481806 2.514131 12 H 3.409078 3.890695 3.419563 2.164348 1.088254 13 H 2.159671 3.408418 3.887861 3.411725 2.156434 14 H 4.838395 4.594570 3.432242 2.168443 2.657677 15 O 4.652212 3.522064 2.390404 2.879271 4.191790 16 S 5.215836 4.406663 3.095490 2.741797 3.920053 17 O 6.458323 5.572816 4.195940 3.846698 5.054206 18 H 4.078228 2.691045 2.194199 3.443357 4.611371 19 H 4.794855 4.202797 2.910954 2.146607 3.163033 6 7 8 9 10 6 C 0.000000 7 H 4.848342 0.000000 8 H 2.160194 5.343195 0.000000 9 H 3.408721 3.453806 2.483752 0.000000 10 C 4.300220 1.106663 4.688780 2.752869 0.000000 11 C 3.790915 2.933745 5.374750 4.654430 2.847434 12 H 2.156029 4.995950 4.305971 4.980086 4.664472 13 H 1.089364 5.919712 2.486616 4.306687 5.389482 14 H 4.047342 4.026959 5.907944 5.552200 3.933794 15 O 4.919606 2.083345 5.574183 3.826763 1.432101 16 S 5.016016 3.009564 6.251813 5.024150 2.708626 17 O 6.239600 3.372634 7.509964 6.121039 3.502289 18 H 4.859820 1.803741 4.768636 2.458803 1.108750 19 H 4.376138 2.680861 5.862630 4.992226 3.017193 11 12 13 14 15 11 C 0.000000 12 H 2.736135 0.000000 13 H 4.668154 2.480492 0.000000 14 H 1.105047 2.423251 4.735514 0.000000 15 O 2.729782 4.883981 5.969846 3.668450 0.000000 16 S 1.843699 4.251349 5.955890 2.423399 1.686119 17 O 2.615260 5.263130 7.175468 3.039458 2.580216 18 H 3.937222 5.565442 5.930226 5.009074 1.994756 19 H 1.110585 3.361407 5.249434 1.752741 3.157658 16 17 18 19 16 S 0.000000 17 O 1.462207 0.000000 18 H 3.581130 4.338288 0.000000 19 H 2.448602 2.665521 4.115757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3959609 0.6950857 0.5715095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613723426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784296759512E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082576 0.000063166 0.000325757 2 6 -0.000004326 0.000005715 0.000210324 3 6 -0.000005792 -0.000031038 -0.000079107 4 6 -0.000009043 -0.000037953 -0.000219841 5 6 -0.000096459 0.000021981 -0.000149125 6 6 -0.000086158 0.000064072 0.000137878 7 1 0.000011914 -0.000001091 -0.000025775 8 1 0.000006920 0.000002341 0.000050784 9 1 0.000004312 -0.000004079 0.000029498 10 6 0.000049529 -0.000057248 -0.000226142 11 6 0.000005407 -0.000170856 -0.000343797 12 1 -0.000012250 0.000007285 -0.000025013 13 1 -0.000008041 0.000009041 0.000018445 14 1 -0.000008001 0.000021304 -0.000052730 15 8 -0.000066278 -0.000189272 -0.000423007 16 16 0.000599045 -0.000001784 0.000201829 17 8 -0.000289068 0.000348526 0.000647122 18 1 0.000003883 -0.000006001 -0.000021022 19 1 -0.000013019 -0.000044109 -0.000056077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647122 RMS 0.000174840 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 = 0.031208089 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.37922 # 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 -3.210822 0.311825 -0.230040 2 6 0 -2.158466 1.204627 -0.012346 3 6 0 -0.871408 0.721226 0.249189 4 6 0 -0.634071 -0.667852 0.287588 5 6 0 -1.695836 -1.558010 0.063497 6 6 0 -2.977777 -1.067420 -0.193033 7 1 0 0.689613 1.636133 1.466985 8 1 0 -4.211447 0.689659 -0.432588 9 1 0 -2.340516 2.278040 -0.051089 10 6 0 0.294625 1.651137 0.433328 11 6 0 0.734687 -1.162338 0.566992 12 1 0 -1.522284 -2.631950 0.092531 13 1 0 -3.799229 -1.761718 -0.365844 14 1 0 0.851032 -2.244730 0.376751 15 8 0 1.332036 1.285608 -0.483937 16 16 0 1.977510 -0.271101 -0.462534 17 8 0 3.191081 -0.294908 0.353221 18 1 0 0.073024 2.698954 0.146508 19 1 0 0.989201 -1.038290 1.641096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397118 0.000000 3 C 2.422835 1.399499 0.000000 4 C 2.804880 2.433089 1.409731 0.000000 5 C 2.424381 2.802131 2.430859 1.403546 0.000000 6 C 1.399284 2.422006 2.798500 2.425615 1.396373 7 H 4.455006 3.238236 2.181025 2.907140 4.226428 8 H 1.088593 2.157898 3.409058 3.893470 3.409752 9 H 2.157651 1.089431 2.161508 3.421248 3.891531 10 C 3.810771 2.532914 1.502756 2.502285 3.794382 11 C 4.286660 3.782656 2.495666 1.481918 2.513465 12 H 3.408962 3.890379 3.419352 2.164405 1.088261 13 H 2.159686 3.408264 3.887854 3.412000 2.156407 14 H 4.837647 4.594185 3.432195 2.167954 2.656361 15 O 4.652986 3.523147 2.389805 2.876949 4.189733 16 S 5.226150 4.414379 3.099612 2.745988 3.927635 17 O 6.456987 5.567755 4.188934 3.843850 5.055821 18 H 4.077232 2.690316 2.194061 3.443149 4.610585 19 H 4.792093 4.203850 2.914647 2.145745 3.157270 6 7 8 9 10 6 C 0.000000 7 H 4.849186 0.000000 8 H 2.160244 5.340841 0.000000 9 H 3.408570 3.449387 2.483723 0.000000 10 C 4.300174 1.106656 4.688170 2.751660 0.000000 11 C 3.790651 2.939976 5.375248 4.655652 2.850818 12 H 2.155866 4.999815 4.305860 4.979772 4.664991 13 H 1.089357 5.920672 2.486690 4.306572 5.389425 14 H 4.046046 4.034323 5.907145 5.551979 3.935806 15 O 4.918928 2.083667 5.575661 3.828827 1.432204 16 S 5.026094 3.003209 6.263158 5.031178 2.707337 17 O 6.240991 3.350631 7.508947 6.114089 3.490411 18 H 4.858832 1.803727 4.767527 2.457923 1.108735 19 H 4.370559 2.696776 5.859412 4.994852 3.028887 11 12 13 14 15 11 C 0.000000 12 H 2.734738 0.000000 13 H 4.667530 2.480301 0.000000 14 H 1.105124 2.421436 4.733886 0.000000 15 O 2.730150 4.881263 5.969090 3.665438 0.000000 16 S 1.843593 4.257965 5.966742 2.422511 1.685360 17 O 2.613810 5.267403 7.178650 3.046011 2.579712 18 H 3.940073 5.564752 5.929118 5.009822 1.995023 19 H 1.110795 3.353411 5.242158 1.753042 3.167618 16 17 18 19 16 S 0.000000 17 O 1.462456 0.000000 18 H 3.580395 4.327611 0.000000 19 H 2.447568 2.656974 4.127973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4001317 0.6942929 0.5709589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591511352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785170566672E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=4.35D-03 Max=7.52D-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 -0.000070372 0.000055542 0.000297291 2 6 0.000001367 0.000002649 0.000190734 3 6 -0.000005771 -0.000027904 -0.000074228 4 6 -0.000007297 -0.000034363 -0.000200090 5 6 -0.000089206 0.000021426 -0.000134434 6 6 -0.000073823 0.000057760 0.000127597 7 1 0.000010454 -0.000000485 -0.000023752 8 1 0.000008386 0.000001278 0.000046509 9 1 0.000004720 -0.000004422 0.000026751 10 6 0.000044680 -0.000051285 -0.000208699 11 6 0.000007847 -0.000157874 -0.000315301 12 1 -0.000011567 0.000007298 -0.000022591 13 1 -0.000006607 0.000008240 0.000017099 14 1 -0.000007397 0.000023920 -0.000048145 15 8 -0.000052886 -0.000172817 -0.000379413 16 16 0.000545312 0.000000469 0.000199977 17 8 -0.000288666 0.000317141 0.000576291 18 1 0.000003486 -0.000005632 -0.000019780 19 1 -0.000012662 -0.000040941 -0.000055816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576291 RMS 0.000159364 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 = 0.034893854 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.64857 # 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 -3.213693 0.314218 -0.218635 2 6 0 -2.159057 1.205224 -0.005191 3 6 0 -0.870627 0.719938 0.246480 4 6 0 -0.634235 -0.669342 0.279793 5 6 0 -1.698308 -1.557697 0.058552 6 6 0 -2.981419 -1.065340 -0.188242 7 1 0 0.694822 1.636238 1.457759 8 1 0 -4.215380 0.693565 -0.412878 9 1 0 -2.340334 2.278928 -0.039321 10 6 0 0.296439 1.649487 0.425383 11 6 0 0.734052 -1.168131 0.554441 12 1 0 -1.525554 -2.631894 0.082721 13 1 0 -3.804460 -1.758409 -0.358363 14 1 0 0.848258 -2.248819 0.353102 15 8 0 1.330280 1.281150 -0.494936 16 16 0 1.984077 -0.271077 -0.461008 17 8 0 3.186248 -0.285898 0.372099 18 1 0 0.074428 2.696861 0.137314 19 1 0 0.986467 -1.055793 1.630543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397035 0.000000 3 C 2.422993 1.399604 0.000000 4 C 2.805249 2.433166 1.409641 0.000000 5 C 2.424312 2.801800 2.430636 1.403700 0.000000 6 C 1.399306 2.421828 2.798507 2.425932 1.396315 7 H 4.453596 3.235834 2.181154 2.910274 4.229192 8 H 1.088582 2.157885 3.409226 3.893829 3.409703 9 H 2.157543 1.089434 2.161521 3.421243 3.891204 10 C 3.810345 2.532237 1.502702 2.502862 3.794682 11 C 4.287154 3.783659 2.496925 1.482036 2.512776 12 H 3.408842 3.890056 3.419141 2.164463 1.088268 13 H 2.159702 3.408109 3.887854 3.412277 2.156381 14 H 4.836888 4.593771 3.432121 2.167466 2.655072 15 O 4.653922 3.524356 2.389278 2.874707 4.187809 16 S 5.236232 4.421854 3.103544 2.750084 3.935136 17 O 6.455102 5.562200 4.181593 3.840786 5.057140 18 H 4.076202 2.689562 2.193917 3.442939 4.609779 19 H 4.789335 4.205014 2.918501 2.144888 3.151361 6 7 8 9 10 6 C 0.000000 7 H 4.850009 0.000000 8 H 2.160293 5.338352 0.000000 9 H 3.408416 3.444775 2.483691 0.000000 10 C 4.300137 1.106655 4.687534 2.750403 0.000000 11 C 3.790365 2.946524 5.375732 4.656889 2.854318 12 H 2.155703 5.003773 4.305747 4.979451 4.665544 13 H 1.089349 5.921610 2.486765 4.306454 5.389377 14 H 4.044762 4.041964 5.906334 5.551722 3.937832 15 O 4.918417 2.083966 5.577305 3.830999 1.432301 16 S 5.036011 2.996948 6.274242 5.037944 2.705989 17 O 6.241925 3.328734 7.507305 6.106612 3.478441 18 H 4.857813 1.803715 4.766378 2.457020 1.108722 19 H 4.364881 2.713289 5.856196 4.997641 3.040903 11 12 13 14 15 11 C 0.000000 12 H 2.733302 0.000000 13 H 4.666876 2.480109 0.000000 14 H 1.105201 2.419677 4.732280 0.000000 15 O 2.730505 4.878667 5.968511 3.662266 0.000000 16 S 1.843477 4.264576 5.977445 2.421637 1.684639 17 O 2.612441 5.271481 7.181354 3.052804 2.579148 18 H 3.943001 5.564041 5.927976 5.010502 1.995280 19 H 1.111003 3.345160 5.234729 1.753360 3.177605 16 17 18 19 16 S 0.000000 17 O 1.462703 0.000000 18 H 3.579581 4.316874 0.000000 19 H 2.446547 2.648671 4.140526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4040075 0.6935494 0.5704500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581820736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785962159310E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=6.09D-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=9.54D-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 -0.000059071 0.000048241 0.000268863 2 6 0.000006251 -0.000000264 0.000170935 3 6 -0.000006208 -0.000024762 -0.000069418 4 6 -0.000005741 -0.000030923 -0.000180584 5 6 -0.000082234 0.000020848 -0.000119698 6 6 -0.000062153 0.000051409 0.000117660 7 1 0.000009014 0.000000033 -0.000021680 8 1 0.000009742 0.000000270 0.000042236 9 1 0.000005036 -0.000004706 0.000023975 10 6 0.000039656 -0.000045503 -0.000190802 11 6 0.000010187 -0.000144854 -0.000286826 12 1 -0.000010883 0.000007258 -0.000020160 13 1 -0.000005206 0.000007455 0.000015825 14 1 -0.000006810 0.000026681 -0.000043460 15 8 -0.000040299 -0.000155991 -0.000336605 16 16 0.000493326 0.000002769 0.000197180 17 8 -0.000285368 0.000285014 0.000506690 18 1 0.000003088 -0.000005272 -0.000018422 19 1 -0.000012329 -0.000037704 -0.000055709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506690 RMS 0.000144143 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 = 0.039416439 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.91792 # 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 -3.216417 0.316554 -0.207203 2 6 0 -2.159517 1.205774 0.001899 3 6 0 -0.869774 0.718639 0.243675 4 6 0 -0.634370 -0.670827 0.271969 5 6 0 -1.700757 -1.557384 0.053690 6 6 0 -2.984978 -1.063295 -0.183343 7 1 0 0.699857 1.636582 1.448489 8 1 0 -4.219107 0.697386 -0.393128 9 1 0 -2.339987 2.279753 -0.027668 10 6 0 0.298246 1.647900 0.417335 11 6 0 0.733433 -1.173968 0.541713 12 1 0 -1.528843 -2.631822 0.073056 13 1 0 -3.809603 -1.755143 -0.350695 14 1 0 0.845489 -2.252776 0.328987 15 8 0 1.328718 1.276739 -0.505763 16 16 0 1.990557 -0.271008 -0.459406 17 8 0 3.181015 -0.276918 0.390889 18 1 0 0.075786 2.694775 0.127839 19 1 0 0.983723 -1.073639 1.619710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396952 0.000000 3 C 2.423158 1.399712 0.000000 4 C 2.805618 2.433237 1.409551 0.000000 5 C 2.424239 2.801462 2.430414 1.403855 0.000000 6 C 1.399327 2.421648 2.798522 2.426252 1.396256 7 H 4.452077 3.233302 2.181270 2.913503 4.232002 8 H 1.088571 2.157872 3.409398 3.894187 3.409651 9 H 2.157432 1.089438 2.161534 3.421233 3.890869 10 C 3.809906 2.531533 1.502649 2.503478 3.795010 11 C 4.287638 3.784671 2.498212 1.482160 2.512062 12 H 3.408719 3.889724 3.418928 2.164520 1.088276 13 H 2.159719 3.407952 3.887861 3.412558 2.156355 14 H 4.836118 4.593324 3.432014 2.166979 2.653814 15 O 4.655035 3.525697 2.388829 2.872560 4.186044 16 S 5.246086 4.429087 3.107285 2.754090 3.942567 17 O 6.452678 5.556165 4.173931 3.837508 5.058161 18 H 4.075143 2.688785 2.193767 3.442727 4.608954 19 H 4.786588 4.206305 2.922531 2.144036 3.145292 6 7 8 9 10 6 C 0.000000 7 H 4.850796 0.000000 8 H 2.160343 5.335714 0.000000 9 H 3.408258 3.439965 2.483654 0.000000 10 C 4.300111 1.106661 4.686875 2.749098 0.000000 11 C 3.790057 2.953399 5.376201 4.658143 2.857936 12 H 2.155538 5.007813 4.305632 4.979123 4.666133 13 H 1.089342 5.922507 2.486844 4.306333 5.389340 14 H 4.043492 4.049889 5.905509 5.551422 3.939867 15 O 4.918099 2.084240 5.579130 3.833277 1.432391 16 S 5.045779 2.990798 6.285070 5.044442 2.704589 17 O 6.242403 3.306985 7.505048 6.098624 3.466408 18 H 4.856769 1.803705 4.765194 2.456091 1.108712 19 H 4.359093 2.730421 5.852989 5.000615 3.053254 11 12 13 14 15 11 C 0.000000 12 H 2.731825 0.000000 13 H 4.666190 2.479918 0.000000 14 H 1.105276 2.417981 4.730697 0.000000 15 O 2.730850 4.876222 5.968140 3.658934 0.000000 16 S 1.843350 4.271198 5.988016 2.420774 1.683955 17 O 2.611150 5.275353 7.183580 3.059824 2.578534 18 H 3.946006 5.563314 5.926804 5.011104 1.995524 19 H 1.111211 3.336624 5.227133 1.753693 3.187623 16 17 18 19 16 S 0.000000 17 O 1.462950 0.000000 18 H 3.578697 4.306112 0.000000 19 H 2.445538 2.640617 4.153429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075822 0.6928536 0.5699804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582805792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786672438588E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-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 -0.000048633 0.000041311 0.000240558 2 6 0.000010351 -0.000002977 0.000151226 3 6 -0.000007051 -0.000021601 -0.000064488 4 6 -0.000004349 -0.000027635 -0.000161265 5 6 -0.000075466 0.000020260 -0.000105130 6 6 -0.000051068 0.000045095 0.000107807 7 1 0.000007623 0.000000459 -0.000019590 8 1 0.000010984 -0.000000676 0.000037978 9 1 0.000005261 -0.000004931 0.000021209 10 6 0.000034567 -0.000039943 -0.000172536 11 6 0.000012437 -0.000131823 -0.000258253 12 1 -0.000010193 0.000007174 -0.000017748 13 1 -0.000003833 0.000006689 0.000014574 14 1 -0.000006240 0.000029578 -0.000038645 15 8 -0.000028777 -0.000139105 -0.000294986 16 16 0.000443041 0.000004843 0.000193497 17 8 -0.000279337 0.000252590 0.000438484 18 1 0.000002700 -0.000004928 -0.000016954 19 1 -0.000012017 -0.000034380 -0.000055739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443041 RMS 0.000129239 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.045051835 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.18728 # 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 -3.218997 0.318826 -0.195747 2 6 0 -2.159851 1.206275 0.008906 3 6 0 -0.868853 0.717332 0.240766 4 6 0 -0.634479 -0.672307 0.264112 5 6 0 -1.703187 -1.557074 0.048931 6 6 0 -2.988458 -1.061290 -0.178317 7 1 0 0.704699 1.637169 1.439185 8 1 0 -4.222629 0.701117 -0.373349 9 1 0 -2.339478 2.280514 -0.016162 10 6 0 0.300038 1.646380 0.409189 11 6 0 0.732829 -1.179848 0.528790 12 1 0 -1.532153 -2.631735 0.063567 13 1 0 -3.814662 -1.751927 -0.342804 14 1 0 0.842725 -2.256584 0.304372 15 8 0 1.327359 1.272393 -0.516404 16 16 0 1.996953 -0.270889 -0.457726 17 8 0 3.175385 -0.267995 0.409588 18 1 0 0.077088 2.692698 0.118089 19 1 0 0.980971 -1.091847 1.608571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396867 0.000000 3 C 2.423330 1.399821 0.000000 4 C 2.805985 2.433302 1.409458 0.000000 5 C 2.424160 2.801114 2.430193 1.404013 0.000000 6 C 1.399348 2.421465 2.798544 2.426575 1.396196 7 H 4.450441 3.230637 2.181370 2.916826 4.234845 8 H 1.088561 2.157859 3.409577 3.894543 3.409594 9 H 2.157319 1.089442 2.161548 3.421217 3.890525 10 C 3.809456 2.530804 1.502598 2.504132 3.795368 11 C 4.288113 3.785691 2.499527 1.482290 2.511322 12 H 3.408592 3.889385 3.418716 2.164578 1.088284 13 H 2.159737 3.407794 3.887877 3.412842 2.156328 14 H 4.835333 4.592837 3.431869 2.166492 2.652590 15 O 4.656336 3.527174 2.388461 2.870518 4.184459 16 S 5.255715 4.436077 3.110839 2.758011 3.949938 17 O 6.449722 5.549662 4.165960 3.834018 5.058879 18 H 4.074057 2.687986 2.193610 3.442515 4.608115 19 H 4.783858 4.207737 2.926750 2.143190 3.139047 6 7 8 9 10 6 C 0.000000 7 H 4.851536 0.000000 8 H 2.160392 5.332920 0.000000 9 H 3.408097 3.434959 2.483613 0.000000 10 C 4.300098 1.106674 4.686192 2.747743 0.000000 11 C 3.789727 2.960608 5.376658 4.659415 2.861674 12 H 2.155372 5.011924 4.305515 4.978787 4.666760 13 H 1.089334 5.923351 2.486924 4.306210 5.389317 14 H 4.042237 4.058099 5.904669 5.551074 3.941907 15 O 4.917993 2.084489 5.581145 3.835654 1.432473 16 S 5.055405 2.984774 6.295643 5.050671 2.703144 17 O 6.242427 3.285423 7.502184 6.090145 3.454338 18 H 4.855703 1.803699 4.763976 2.455140 1.108705 19 H 4.353190 2.748190 5.849801 5.003794 3.065954 11 12 13 14 15 11 C 0.000000 12 H 2.730303 0.000000 13 H 4.665472 2.479728 0.000000 14 H 1.105351 2.416355 4.729141 0.000000 15 O 2.731187 4.873950 5.968000 3.655438 0.000000 16 S 1.843212 4.277842 5.998463 2.419922 1.683306 17 O 2.609936 5.279007 7.185326 3.067060 2.577878 18 H 3.949087 5.562573 5.925608 5.011616 1.995752 19 H 1.111416 3.327775 5.219355 1.754042 3.197677 16 17 18 19 16 S 0.000000 17 O 1.463196 0.000000 18 H 3.577750 4.295359 0.000000 19 H 2.444540 2.632821 4.166692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108492 0.6922042 0.5695482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592996300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787302545414E-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=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-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=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-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 -0.000039023 0.000034803 0.000212482 2 6 0.000013683 -0.000005458 0.000131848 3 6 -0.000008239 -0.000018441 -0.000059303 4 6 -0.000003089 -0.000024482 -0.000142109 5 6 -0.000068876 0.000019674 -0.000090916 6 6 -0.000040515 0.000038878 0.000097846 7 1 0.000006300 0.000000792 -0.000017509 8 1 0.000012109 -0.000001557 0.000033750 9 1 0.000005399 -0.000005100 0.000018489 10 6 0.000029506 -0.000034651 -0.000153994 11 6 0.000014594 -0.000118824 -0.000229497 12 1 -0.000009494 0.000007051 -0.000015393 13 1 -0.000002489 0.000005948 0.000013314 14 1 -0.000005687 0.000032595 -0.000033678 15 8 -0.000018500 -0.000122430 -0.000254874 16 16 0.000394431 0.000006477 0.000188953 17 8 -0.000270718 0.000220285 0.000371865 18 1 0.000002333 -0.000004603 -0.000015389 19 1 -0.000011726 -0.000030957 -0.000055887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394431 RMS 0.000114721 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 = 0.052191310 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.45663 # 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 -3.221435 0.321034 -0.184273 2 6 0 -2.160060 1.206725 0.015816 3 6 0 -0.867866 0.716017 0.237745 4 6 0 -0.634561 -0.673779 0.256221 5 6 0 -1.705596 -1.556768 0.044287 6 6 0 -2.991857 -1.059329 -0.173150 7 1 0 0.709336 1.638000 1.429853 8 1 0 -4.225947 0.704753 -0.353553 9 1 0 -2.338810 2.281210 -0.004828 10 6 0 0.301809 1.644931 0.400949 11 6 0 0.732241 -1.185766 0.515658 12 1 0 -1.535482 -2.631637 0.054281 13 1 0 -3.819638 -1.748768 -0.334663 14 1 0 0.839965 -2.260226 0.279228 15 8 0 1.326208 1.268124 -0.526850 16 16 0 2.003266 -0.270715 -0.455968 17 8 0 3.169361 -0.259151 0.428193 18 1 0 0.078327 2.690635 0.108071 19 1 0 0.978213 -1.110427 1.597102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396782 0.000000 3 C 2.423509 1.399934 0.000000 4 C 2.806350 2.433360 1.409364 0.000000 5 C 2.424076 2.800758 2.429974 1.404173 0.000000 6 C 1.399368 2.421280 2.798576 2.426902 1.396134 7 H 4.448681 3.227837 2.181454 2.920239 4.237716 8 H 1.088550 2.157845 3.409761 3.894897 3.409534 9 H 2.157202 1.089447 2.161562 3.421195 3.890174 10 C 3.808994 2.530050 1.502550 2.504826 3.795756 11 C 4.288578 3.786722 2.500871 1.482426 2.510555 12 H 3.408462 3.889037 3.418502 2.164635 1.088293 13 H 2.159755 3.407635 3.887901 3.413130 2.156302 14 H 4.834533 4.592308 3.431680 2.166003 2.651403 15 O 4.657831 3.528785 2.388177 2.868590 4.183068 16 S 5.265119 4.442825 3.114205 2.761849 3.957253 17 O 6.446239 5.542705 4.157694 3.830315 5.059289 18 H 4.072947 2.687169 2.193447 3.442302 4.607264 19 H 4.781152 4.209325 2.931170 2.142350 3.132617 6 7 8 9 10 6 C 0.000000 7 H 4.852220 0.000000 8 H 2.160442 5.329963 0.000000 9 H 3.407933 3.429756 2.483568 0.000000 10 C 4.300099 1.106693 4.685486 2.746339 0.000000 11 C 3.789373 2.968154 5.377101 4.660707 2.865532 12 H 2.155204 5.016096 4.305396 4.978444 4.667425 13 H 1.089327 5.924130 2.487008 4.306085 5.389308 14 H 4.040998 4.066592 5.903811 5.550671 3.943942 15 O 4.918112 2.084713 5.583354 3.838125 1.432546 16 S 5.064894 2.978887 6.305959 5.056627 2.701659 17 O 6.241995 3.264082 7.498721 6.081192 3.442256 18 H 4.854621 1.803696 4.762730 2.454165 1.108701 19 H 4.347167 2.766608 5.846641 5.007198 3.079010 11 12 13 14 15 11 C 0.000000 12 H 2.728733 0.000000 13 H 4.664721 2.479537 0.000000 14 H 1.105426 2.414808 4.727616 0.000000 15 O 2.731519 4.871871 5.968107 3.651773 0.000000 16 S 1.843062 4.284513 6.008791 2.419078 1.682694 17 O 2.608796 5.282429 7.186586 3.074504 2.577187 18 H 3.952242 5.561821 5.924393 5.012026 1.995963 19 H 1.111621 3.318590 5.211388 1.754406 3.207769 16 17 18 19 16 S 0.000000 17 O 1.463439 0.000000 18 H 3.576747 4.284648 0.000000 19 H 2.443552 2.625290 4.180321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4138020 0.6916005 0.5691520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611261371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787853862725E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-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=7.71D-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 -0.000030225 0.000028733 0.000184743 2 6 0.000016292 -0.000007681 0.000113020 3 6 -0.000009725 -0.000015284 -0.000053786 4 6 -0.000001943 -0.000021482 -0.000123131 5 6 -0.000062423 0.000019100 -0.000077220 6 6 -0.000030489 0.000032829 0.000087644 7 1 0.000005060 0.000001031 -0.000015459 8 1 0.000013113 -0.000002367 0.000029570 9 1 0.000005453 -0.000005216 0.000015846 10 6 0.000024557 -0.000029664 -0.000135284 11 6 0.000016652 -0.000105914 -0.000200515 12 1 -0.000008783 0.000006897 -0.000013120 13 1 -0.000001176 0.000005241 0.000012019 14 1 -0.000005153 0.000035710 -0.000028547 15 8 -0.000009592 -0.000106196 -0.000216510 16 16 0.000347523 0.000007508 0.000183592 17 8 -0.000259681 0.000188483 0.000307012 18 1 0.000001993 -0.000004302 -0.000013737 19 1 -0.000011452 -0.000027428 -0.000056137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347523 RMS 0.000100671 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061421062 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.72598 # 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 -3.223729 0.323173 -0.172789 2 6 0 -2.160148 1.207126 0.022618 3 6 0 -0.866815 0.714696 0.234609 4 6 0 -0.634618 -0.675242 0.248298 5 6 0 -1.707984 -1.556468 0.039773 6 6 0 -2.995175 -1.057416 -0.167833 7 1 0 0.713757 1.639077 1.420502 8 1 0 -4.229060 0.708291 -0.333753 9 1 0 -2.337988 2.281842 0.006312 10 6 0 0.303556 1.643557 0.392620 11 6 0 0.731670 -1.191717 0.502305 12 1 0 -1.538827 -2.631530 0.045221 13 1 0 -3.824527 -1.745672 -0.326254 14 1 0 0.837210 -2.263682 0.253536 15 8 0 1.325268 1.263944 -0.537095 16 16 0 2.009495 -0.270482 -0.454132 17 8 0 3.162948 -0.250411 0.446703 18 1 0 0.079497 2.688587 0.097790 19 1 0 0.975452 -1.129390 1.585280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396696 0.000000 3 C 2.423696 1.400049 0.000000 4 C 2.806714 2.433410 1.409266 0.000000 5 C 2.423987 2.800393 2.429756 1.404336 0.000000 6 C 1.399388 2.421093 2.798617 2.427232 1.396071 7 H 4.446794 3.224902 2.181521 2.923739 4.240608 8 H 1.088539 2.157831 3.409951 3.895249 3.409469 9 H 2.157081 1.089453 2.161577 3.421166 3.889814 10 C 3.808522 2.529271 1.502504 2.505559 3.796176 11 C 4.289035 3.787764 2.502244 1.482568 2.509759 12 H 3.408327 3.888680 3.418289 2.164693 1.088302 13 H 2.159775 3.407475 3.887934 3.413422 2.156276 14 H 4.833714 4.591730 3.431442 2.165513 2.650257 15 O 4.659522 3.530529 2.387976 2.866782 4.181880 16 S 5.274298 4.449330 3.117387 2.765605 3.964512 17 O 6.442236 5.535305 4.149145 3.826401 5.059383 18 H 4.071817 2.686333 2.193279 3.442086 4.606403 19 H 4.778479 4.211082 2.935799 2.141517 3.125991 6 7 8 9 10 6 C 0.000000 7 H 4.852841 0.000000 8 H 2.160492 5.326840 0.000000 9 H 3.407766 3.424358 2.483518 0.000000 10 C 4.300115 1.106719 4.684757 2.744886 0.000000 11 C 3.788996 2.976038 5.377534 4.662019 2.869510 12 H 2.155035 5.020320 4.305274 4.978092 4.668129 13 H 1.089320 5.924838 2.487094 4.305957 5.389315 14 H 4.039778 4.075362 5.902934 5.550206 3.945965 15 O 4.918465 2.084912 5.585755 3.840684 1.432610 16 S 5.074245 2.973147 6.316017 5.062309 2.700141 17 O 6.241105 3.242990 7.494665 6.071782 3.430183 18 H 4.853525 1.803698 4.761456 2.453170 1.108700 19 H 4.341021 2.785686 5.843519 5.010842 3.092429 11 12 13 14 15 11 C 0.000000 12 H 2.727112 0.000000 13 H 4.663936 2.479347 0.000000 14 H 1.105501 2.413350 4.726127 0.000000 15 O 2.731846 4.869995 5.968470 3.647937 0.000000 16 S 1.842901 4.291211 6.018999 2.418241 1.682116 17 O 2.607731 5.285603 7.187354 3.082146 2.576469 18 H 3.955467 5.561060 5.923163 5.012320 1.996155 19 H 1.111823 3.309049 5.203226 1.754785 3.217903 16 17 18 19 16 S 0.000000 17 O 1.463679 0.000000 18 H 3.575696 4.274005 0.000000 19 H 2.442575 2.618034 4.194319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164346 0.6910421 0.5687910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636776554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788328011884E-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=1.24D-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 -0.000022225 0.000023113 0.000157463 2 6 0.000018221 -0.000009630 0.000094915 3 6 -0.000011461 -0.000012143 -0.000047905 4 6 -0.000000897 -0.000018653 -0.000104377 5 6 -0.000056101 0.000018548 -0.000064179 6 6 -0.000020996 0.000027016 0.000077118 7 1 0.000003911 0.000001178 -0.000013461 8 1 0.000013994 -0.000003106 0.000025456 9 1 0.000005430 -0.000005284 0.000013308 10 6 0.000019784 -0.000025018 -0.000116515 11 6 0.000018606 -0.000093160 -0.000171315 12 1 -0.000008064 0.000006717 -0.000010953 13 1 0.000000100 0.000004571 0.000010675 14 1 -0.000004640 0.000038904 -0.000023244 15 8 -0.000002116 -0.000090595 -0.000180073 16 16 0.000302369 0.000007840 0.000177461 17 8 -0.000246404 0.000157519 0.000244109 18 1 0.000001687 -0.000004029 -0.000012012 19 1 -0.000011198 -0.000023789 -0.000056472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302369 RMS 0.000087185 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 = 0.073652040 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.99533 # 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 -3.225879 0.325242 -0.161300 2 6 0 -2.160117 1.207477 0.029302 3 6 0 -0.865705 0.713373 0.231357 4 6 0 -0.634648 -0.676692 0.240347 5 6 0 -1.710348 -1.556175 0.035399 6 6 0 -2.998409 -1.055555 -0.162360 7 1 0 0.717958 1.640401 1.411137 8 1 0 -4.231969 0.711727 -0.313966 9 1 0 -2.337016 2.282411 0.017242 10 6 0 0.305275 1.642260 0.384205 11 6 0 0.731115 -1.197695 0.488726 12 1 0 -1.542182 -2.631415 0.036409 13 1 0 -3.829323 -1.742645 -0.317563 14 1 0 0.834460 -2.266930 0.227278 15 8 0 1.324540 1.259862 -0.547135 16 16 0 2.015641 -0.270189 -0.452216 17 8 0 3.156148 -0.241792 0.465111 18 1 0 0.080592 2.686559 0.087255 19 1 0 0.972692 -1.148740 1.573086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396609 0.000000 3 C 2.423890 1.400166 0.000000 4 C 2.807075 2.433452 1.409166 0.000000 5 C 2.423893 2.800018 2.429540 1.404501 0.000000 6 C 1.399408 2.420905 2.798667 2.427565 1.396005 7 H 4.444778 3.221832 2.181571 2.927322 4.243515 8 H 1.088528 2.157816 3.410148 3.895598 3.409400 9 H 2.156957 1.089460 2.161593 3.421129 3.889445 10 C 3.808039 2.528467 1.502461 2.506330 3.796628 11 C 4.289484 3.788818 2.503648 1.482715 2.508935 12 H 3.408188 3.888314 3.418074 2.164752 1.088312 13 H 2.159797 3.407314 3.887977 3.413718 2.156249 14 H 4.832878 4.591099 3.431149 2.165019 2.649158 15 O 4.661406 3.532401 2.387860 2.865099 4.180904 16 S 5.283247 4.455593 3.120388 2.769282 3.971715 17 O 6.437716 5.527475 4.140324 3.822275 5.059153 18 H 4.070670 2.685483 2.193105 3.441869 4.605534 19 H 4.775848 4.213018 2.940647 2.140693 3.119165 6 7 8 9 10 6 C 0.000000 7 H 4.853395 0.000000 8 H 2.160542 5.323550 0.000000 9 H 3.407596 3.418770 2.483463 0.000000 10 C 4.300147 1.106752 4.684006 2.743384 0.000000 11 C 3.788596 2.984259 5.377955 4.663353 2.873605 12 H 2.154865 5.024592 4.305150 4.977732 4.668872 13 H 1.089312 5.925468 2.487183 4.305828 5.389338 14 H 4.038580 4.084401 5.902037 5.549674 3.947966 15 O 4.919054 2.085086 5.588346 3.843322 1.432664 16 S 5.083454 2.967561 6.325812 5.067720 2.698595 17 O 6.239751 3.222171 7.490021 6.061933 3.418139 18 H 4.852419 1.803703 4.760160 2.452156 1.108702 19 H 4.334754 2.805428 5.840445 5.014740 3.106214 11 12 13 14 15 11 C 0.000000 12 H 2.725440 0.000000 13 H 4.663118 2.479157 0.000000 14 H 1.105577 2.411992 4.724680 0.000000 15 O 2.732169 4.868333 5.969092 3.643921 0.000000 16 S 1.842728 4.297936 6.029085 2.417412 1.681572 17 O 2.606740 5.288515 7.187624 3.089981 2.575731 18 H 3.958760 5.560291 5.921923 5.012482 1.996327 19 H 1.112022 3.299135 5.194865 1.755180 3.228080 16 17 18 19 16 S 0.000000 17 O 1.463917 0.000000 18 H 3.574605 4.263455 0.000000 19 H 2.441607 2.611061 4.208688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187414 0.6905289 0.5684646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668980160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_reaction.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788726846890E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-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 -0.000015024 0.000017956 0.000130749 2 6 0.000019515 -0.000011302 0.000077661 3 6 -0.000013394 -0.000009042 -0.000041654 4 6 0.000000057 -0.000016005 -0.000085889 5 6 -0.000049923 0.000018024 -0.000051915 6 6 -0.000012048 0.000021484 0.000066249 7 1 0.000002856 0.000001229 -0.000011528 8 1 0.000014751 -0.000003771 0.000021451 9 1 0.000005338 -0.000005309 0.000010884 10 6 0.000015245 -0.000020750 -0.000097809 11 6 0.000020468 -0.000080625 -0.000141959 12 1 -0.000007338 0.000006517 -0.000008913 13 1 0.000001334 0.000003943 0.000009264 14 1 -0.000004144 0.000042152 -0.000017769 15 8 0.000003932 -0.000075816 -0.000145679 16 16 0.000258969 0.000007454 0.000170599 17 8 -0.000231046 0.000127684 0.000183363 18 1 0.000001418 -0.000003785 -0.000010226 19 1 -0.000010967 -0.000020038 -0.000056877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258969 RMS 0.000074388 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 = 0.090381151 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 14.26468 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001343 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 -14.26468 2 -0.07511 -13.99533 3 -0.07506 -13.72598 4 -0.07500 -13.45663 5 -0.07494 -13.18728 6 -0.07487 -12.91792 7 -0.07479 -12.64857 8 -0.07470 -12.37922 9 -0.07461 -12.10987 10 -0.07450 -11.84052 11 -0.07439 -11.57117 12 -0.07427 -11.30182 13 -0.07414 -11.03247 14 -0.07400 -10.76313 15 -0.07386 -10.49379 16 -0.07370 -10.22445 17 -0.07354 -9.95512 18 -0.07337 -9.68579 19 -0.07318 -9.41647 20 -0.07299 -9.14717 21 -0.07279 -8.87787 22 -0.07257 -8.60858 23 -0.07235 -8.33930 24 -0.07210 -8.07003 25 -0.07184 -7.80079 26 -0.07156 -7.53157 27 -0.07126 -7.26240 28 -0.07093 -6.99331 29 -0.07057 -6.72432 30 -0.07016 -6.45541 31 -0.06968 -6.18651 32 -0.06913 -5.91758 33 -0.06847 -5.64859 34 -0.06769 -5.37960 35 -0.06676 -5.11070 36 -0.06565 -4.84206 37 -0.06429 -4.57373 38 -0.06256 -4.30543 39 -0.06033 -4.03718 40 -0.05745 -3.76904 41 -0.05371 -3.50049 42 -0.04903 -3.23150 43 -0.04352 -2.96229 44 -0.03739 -2.69300 45 -0.03095 -2.42369 46 -0.02451 -2.15436 47 -0.01839 -1.88503 48 -0.01290 -1.61570 49 -0.00832 -1.34637 50 -0.00481 -1.07706 51 -0.00239 -0.80776 52 -0.00092 -0.53849 53 -0.00020 -0.26928 54 0.00000 0.00000 55 -0.00014 0.26927 56 -0.00050 0.53852 57 -0.00098 0.80781 58 -0.00151 1.07712 59 -0.00207 1.34643 60 -0.00262 1.61574 61 -0.00315 1.88506 62 -0.00365 2.15438 63 -0.00411 2.42370 64 -0.00454 2.69303 65 -0.00494 2.96236 66 -0.00531 3.23169 67 -0.00564 3.50103 68 -0.00595 3.77037 69 -0.00623 4.03971 70 -0.00649 4.30905 71 -0.00673 4.57839 72 -0.00695 4.84774 73 -0.00716 5.11709 74 -0.00734 5.38643 75 -0.00752 5.65578 76 -0.00768 5.92513 77 -0.00784 6.19448 78 -0.00798 6.46384 79 -0.00811 6.73319 80 -0.00823 7.00254 81 -0.00835 7.27189 82 -0.00846 7.54124 83 -0.00856 7.81059 84 -0.00865 8.07993 85 -0.00874 8.34927 86 -0.00882 8.61860 87 -0.00890 8.88794 88 -0.00897 9.15727 89 -0.00904 9.42659 90 -0.00910 9.69592 91 -0.00917 9.96525 92 -0.00922 10.23458 93 -0.00928 10.50391 94 -0.00933 10.77324 95 -0.00938 11.04257 96 -0.00943 11.31191 97 -0.00948 11.58124 98 -0.00952 11.85056 99 -0.00956 12.11989 -------------------------------------------------------------------------- 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 -3.225879 0.325242 -0.161300 2 6 0 -2.160117 1.207477 0.029302 3 6 0 -0.865705 0.713373 0.231357 4 6 0 -0.634648 -0.676692 0.240347 5 6 0 -1.710348 -1.556175 0.035399 6 6 0 -2.998409 -1.055555 -0.162360 7 1 0 0.717958 1.640401 1.411137 8 1 0 -4.231969 0.711727 -0.313966 9 1 0 -2.337016 2.282411 0.017242 10 6 0 0.305275 1.642260 0.384205 11 6 0 0.731115 -1.197695 0.488726 12 1 0 -1.542182 -2.631415 0.036409 13 1 0 -3.829323 -1.742645 -0.317563 14 1 0 0.834460 -2.266930 0.227278 15 8 0 1.324540 1.259862 -0.547135 16 16 0 2.015641 -0.270189 -0.452216 17 8 0 3.156148 -0.241792 0.465111 18 1 0 0.080592 2.686559 0.087255 19 1 0 0.972692 -1.148740 1.573086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396609 0.000000 3 C 2.423890 1.400166 0.000000 4 C 2.807075 2.433452 1.409166 0.000000 5 C 2.423893 2.800018 2.429540 1.404501 0.000000 6 C 1.399408 2.420905 2.798667 2.427565 1.396005 7 H 4.444778 3.221832 2.181571 2.927322 4.243515 8 H 1.088528 2.157816 3.410148 3.895598 3.409400 9 H 2.156957 1.089460 2.161593 3.421129 3.889445 10 C 3.808039 2.528467 1.502461 2.506330 3.796628 11 C 4.289484 3.788818 2.503648 1.482715 2.508935 12 H 3.408188 3.888314 3.418074 2.164752 1.088312 13 H 2.159797 3.407314 3.887977 3.413718 2.156249 14 H 4.832878 4.591099 3.431149 2.165019 2.649158 15 O 4.661406 3.532401 2.387860 2.865099 4.180904 16 S 5.283247 4.455593 3.120388 2.769282 3.971715 17 O 6.437716 5.527475 4.140324 3.822275 5.059153 18 H 4.070670 2.685483 2.193105 3.441869 4.605534 19 H 4.775848 4.213018 2.940647 2.140693 3.119165 6 7 8 9 10 6 C 0.000000 7 H 4.853395 0.000000 8 H 2.160542 5.323550 0.000000 9 H 3.407596 3.418770 2.483463 0.000000 10 C 4.300147 1.106752 4.684006 2.743384 0.000000 11 C 3.788596 2.984259 5.377955 4.663353 2.873605 12 H 2.154865 5.024592 4.305150 4.977732 4.668872 13 H 1.089312 5.925468 2.487183 4.305828 5.389338 14 H 4.038580 4.084401 5.902037 5.549674 3.947966 15 O 4.919054 2.085086 5.588346 3.843322 1.432664 16 S 5.083454 2.967561 6.325812 5.067720 2.698595 17 O 6.239751 3.222171 7.490021 6.061933 3.418139 18 H 4.852419 1.803703 4.760160 2.452156 1.108702 19 H 4.334754 2.805428 5.840445 5.014740 3.106214 11 12 13 14 15 11 C 0.000000 12 H 2.725440 0.000000 13 H 4.663118 2.479157 0.000000 14 H 1.105577 2.411992 4.724680 0.000000 15 O 2.732169 4.868333 5.969092 3.643921 0.000000 16 S 1.842728 4.297936 6.029085 2.417412 1.681572 17 O 2.606740 5.288515 7.187624 3.089981 2.575731 18 H 3.958760 5.560291 5.921923 5.012482 1.996327 19 H 1.112022 3.299135 5.194865 1.755180 3.228080 16 17 18 19 16 S 0.000000 17 O 1.463917 0.000000 18 H 3.574605 4.263455 0.000000 19 H 2.441607 2.611061 4.208688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187414 0.6905289 0.5684646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58660 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51853 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 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 4.167080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.906998 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110841 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 0.863589 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850886 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018046 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611404 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846070 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 0.853987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810694 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562123 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699644 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845717 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 0.792083 Mulliken charges: 1 1 C -0.167080 2 C -0.123447 3 C -0.102330 4 C 0.093002 5 C -0.206682 6 C -0.110841 7 H 0.136411 8 H 0.151021 9 H 0.149114 10 C -0.018046 11 C -0.611404 12 H 0.153930 13 H 0.146013 14 H 0.189306 15 O -0.562123 16 S 1.220599 17 O -0.699644 18 H 0.154283 19 H 0.207917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016059 2 C 0.025667 3 C -0.102330 4 C 0.093002 5 C -0.052752 6 C 0.035172 10 C 0.272649 11 C -0.214181 15 O -0.562123 16 S 1.220599 17 O -0.699644 APT charges: 1 1 C -0.167080 2 C -0.123447 3 C -0.102330 4 C 0.093002 5 C -0.206682 6 C -0.110841 7 H 0.136411 8 H 0.151021 9 H 0.149114 10 C -0.018046 11 C -0.611404 12 H 0.153930 13 H 0.146013 14 H 0.189306 15 O -0.562123 16 S 1.220599 17 O -0.699644 18 H 0.154283 19 H 0.207917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016059 2 C 0.025667 3 C -0.102330 4 C 0.093002 5 C -0.052752 6 C 0.035172 10 C 0.272649 11 C -0.214181 15 O -0.562123 16 S 1.220599 17 O -0.699644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0445 Y= -0.9987 Z= -0.6154 Tot= 4.2112 N-N= 3.410668980160D+02 E-N=-6.103381183330D+02 KE=-3.436847583789D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.390 -5.619 95.101 11.353 -2.409 30.590 This type of calculation cannot be archived. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 7 minutes 56.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:37:27 2016.