Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6676. 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 10-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\exo IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------- exo IRC PM6 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71875 -1.13953 -0.45111 C -1.56563 -1.55528 0.12463 C -0.58463 -0.60644 0.64633 C -0.88536 0.81545 0.5138 C -2.13037 1.19741 -0.14337 C -3.01055 0.27166 -0.5929 H -3.45786 -1.84886 -0.82397 H -1.33706 -2.61444 0.23609 H -2.32776 2.26492 -0.24799 H -3.94752 0.55307 -1.0682 C 0.04294 1.76566 0.85108 H 0.86729 1.59264 1.53326 H -0.06649 2.80515 0.56459 C 0.63161 -1.04443 1.10559 H 1.2472 -0.46891 1.78913 H 0.88962 -2.09564 1.12539 O 1.45927 1.18649 -0.55398 S 1.98394 -0.16858 -0.60379 O 3.25498 -0.6512 -0.16751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718749 -1.139528 -0.451114 2 6 0 -1.565627 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646331 4 6 0 -0.885359 0.815451 0.513804 5 6 0 -2.130373 1.197408 -0.143371 6 6 0 -3.010545 0.271660 -0.592902 7 1 0 -3.457859 -1.848858 -0.823968 8 1 0 -1.337060 -2.614436 0.236088 9 1 0 -2.327756 2.264923 -0.247993 10 1 0 -3.947521 0.553071 -1.068201 11 6 0 0.042937 1.765662 0.851077 12 1 0 0.867293 1.592642 1.533259 13 1 0 -0.066491 2.805148 0.564592 14 6 0 0.631611 -1.044428 1.105590 15 1 0 1.247200 -0.468913 1.789128 16 1 0 0.889619 -2.095642 1.125394 17 8 0 1.459266 1.186486 -0.553979 18 16 0 1.983937 -0.168575 -0.603789 19 8 0 3.254984 -0.651202 -0.167511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848566 2.496917 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458708 0.000000 6 C 1.447999 2.437283 2.862136 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937757 3.391927 8 H 2.134635 1.089255 2.183227 3.470632 3.911967 9 H 3.432844 3.913265 3.476068 2.182158 1.090639 10 H 2.180727 3.397264 3.948813 3.456649 2.138342 11 C 4.214587 3.760834 2.462245 1.370543 2.456647 12 H 4.925666 4.220518 2.780414 2.171429 3.457354 13 H 4.860720 4.631881 3.451682 2.152212 2.710286 14 C 3.695576 2.459902 1.371858 2.471954 3.770184 15 H 4.604037 3.444236 2.163447 2.797115 4.233105 16 H 4.052142 2.705875 2.149564 3.463965 4.644814 17 O 4.782963 4.138571 2.972012 2.602901 3.613063 18 S 4.804302 3.879813 2.889995 3.232674 4.359523 19 O 6.000365 4.913348 3.925173 4.444964 5.693857 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437634 2.491509 0.000000 9 H 2.135008 4.304890 5.002395 0.000000 10 H 1.087670 2.463469 4.306829 2.495359 0.000000 11 C 3.693355 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008942 4.923549 3.719295 5.570524 13 H 4.052876 5.923618 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663949 4.641319 5.314680 15 H 4.934664 5.556087 3.700487 4.940044 6.016137 16 H 4.875237 4.770899 2.453184 5.590369 5.935104 17 O 4.562634 5.784836 4.784418 3.949454 5.467996 18 S 5.013858 5.699559 4.209115 4.963789 5.993217 19 O 6.347400 6.850371 5.010394 6.298988 7.357825 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882346 2.681900 3.949590 0.000000 15 H 2.706199 2.111826 3.734267 1.085077 0.000000 16 H 3.962548 3.710834 5.024578 1.082595 1.792946 17 O 2.077406 2.207251 2.489820 2.901062 2.876711 18 S 3.102481 2.985926 3.796366 2.349017 2.521713 19 O 4.146806 3.691683 4.849178 2.942363 2.809424 16 17 18 19 16 H 0.000000 17 O 3.730570 0.000000 18 S 2.810906 1.453943 0.000000 19 O 3.058261 2.598280 1.427875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113769 0.6908585 0.5919451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166069558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778325590E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221149 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801844 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221149 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089120 12 H 0.147592 13 H 0.147765 14 C -0.543477 15 H 0.178585 16 H 0.176693 17 O -0.638809 18 S 1.198156 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066662 11 C 0.206237 14 C -0.188199 17 O -0.638809 18 S 1.198156 19 O -0.633191 APT charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221149 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089120 12 H 0.147592 13 H 0.147765 14 C -0.543477 15 H 0.178585 16 H 0.176693 17 O -0.638809 18 S 1.198156 19 O -0.633191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066662 11 C 0.206237 14 C -0.188199 17 O -0.638809 18 S 1.198156 19 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166069558D+02 E-N=-6.031500094933D+02 KE=-3.430472171424D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.270 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001652 0.000001951 -0.000000836 2 6 0.000001873 0.000000431 0.000001351 3 6 -0.000003604 0.000003388 -0.000003443 4 6 -0.000009137 -0.000010107 0.000000166 5 6 0.000002785 0.000001113 0.000002769 6 6 -0.000000487 -0.000002926 -0.000000505 7 1 -0.000000004 0.000000011 -0.000000040 8 1 0.000000008 0.000000060 -0.000000162 9 1 -0.000000081 -0.000000171 -0.000000011 10 1 0.000000146 -0.000000049 0.000000045 11 6 0.000018321 0.000000727 -0.000014921 12 1 -0.000001262 -0.000000195 0.000003533 13 1 -0.000002633 0.000001785 0.000002989 14 6 0.000006494 0.000003556 -0.000001148 15 1 -0.000000439 -0.000000861 -0.000001160 16 1 0.000000378 0.000001086 -0.000000882 17 8 -0.000008248 0.000012785 0.000007075 18 16 -0.000001692 -0.000012493 0.000004621 19 8 -0.000000767 -0.000000089 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018321 RMS 0.000004913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765955 -1.139671 -0.433586 2 6 0 -1.614115 -1.555131 0.141598 3 6 0 -0.632012 -0.606642 0.667640 4 6 0 -0.934190 0.819718 0.535343 5 6 0 -2.180733 1.198918 -0.125803 6 6 0 -3.058458 0.273276 -0.575675 7 1 0 -3.505592 -1.848010 -0.807123 8 1 0 -1.384861 -2.614258 0.252799 9 1 0 -2.377994 2.266485 -0.230788 10 1 0 -3.995328 0.552840 -1.052444 11 6 0 -0.020995 1.772270 0.884853 12 1 0 0.820979 1.595801 1.544134 13 1 0 -0.134662 2.813524 0.607937 14 6 0 0.573470 -1.047374 1.138049 15 1 0 1.201694 -0.464811 1.803806 16 1 0 0.834490 -2.097665 1.157301 17 8 0 1.424139 1.184631 -0.548330 18 16 0 1.942506 -0.165595 -0.591624 19 8 0 3.208460 -0.652928 -0.150320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459783 1.463174 0.000000 4 C 2.851910 2.501448 1.464007 0.000000 5 C 2.430270 2.824420 2.507616 1.461088 0.000000 6 C 1.449885 2.437966 2.864913 2.458754 1.352626 7 H 1.090109 2.136243 3.460258 3.940951 3.391639 8 H 2.133766 1.089346 2.183895 3.474929 3.913703 9 H 3.434172 3.914962 3.480012 2.182811 1.090703 10 H 2.181498 3.396977 3.951580 3.458736 2.137483 11 C 4.213370 3.763251 2.465714 1.365078 2.452474 12 H 4.925472 4.221985 2.780319 2.168082 3.457814 13 H 4.861710 4.635882 3.456654 2.149367 2.707717 14 C 3.691926 2.456880 1.367010 2.474334 3.772107 15 H 4.604736 3.446812 2.161820 2.796607 4.234643 16 H 4.051158 2.705857 2.147917 3.467879 4.648160 17 O 4.792957 4.148890 2.985800 2.620921 3.629578 18 S 4.810760 3.888185 2.899727 3.242882 4.368065 19 O 6.000899 4.914917 3.926885 4.449760 5.698538 6 7 8 9 10 6 C 0.000000 7 H 2.180218 0.000000 8 H 3.438772 2.491601 0.000000 9 H 2.134211 4.304963 5.004181 0.000000 10 H 1.087746 2.462540 4.306822 2.495489 0.000000 11 C 3.688672 5.302040 4.636944 2.654120 4.586442 12 H 4.614400 6.008948 4.925228 3.719354 5.570170 13 H 4.049984 5.924142 5.581213 2.456675 4.772033 14 C 4.227513 4.589495 2.659672 4.643977 5.313461 15 H 4.935138 5.557763 3.703513 4.941024 6.016877 16 H 4.876434 4.770493 2.451635 5.593984 5.935932 17 O 4.574384 5.793629 4.792061 3.965786 5.479408 18 S 5.020210 5.706027 4.216678 4.971111 5.998865 19 O 6.349255 6.851139 5.010780 6.303802 7.359501 11 12 13 14 15 11 C 0.000000 12 H 1.083841 0.000000 13 H 1.083426 1.809023 0.000000 14 C 2.892731 2.685617 3.960935 0.000000 15 H 2.709976 2.111514 3.736767 1.085024 0.000000 16 H 3.972717 3.713692 5.035954 1.082410 1.794162 17 O 2.118430 2.216138 2.533793 2.923929 2.881438 18 S 3.129000 2.986939 3.824752 2.375619 2.525158 19 O 4.169238 3.691615 4.875214 2.959502 2.807331 16 17 18 19 16 H 0.000000 17 O 3.745709 0.000000 18 S 2.831843 1.446959 0.000000 19 O 3.071298 2.592072 1.426492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974264 0.6882007 0.5905256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634054572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.090155 0.002151 0.034680 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387068578692E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079567 0.000010869 -0.000124790 2 6 0.000057449 -0.000053423 -0.000014887 3 6 -0.000391196 0.000075942 0.000132622 4 6 -0.000494132 -0.000081550 0.000209905 5 6 -0.000122299 0.000082842 0.000062375 6 6 -0.000090665 -0.000132613 -0.000126205 7 1 0.000001579 -0.000001255 -0.000015673 8 1 -0.000000584 -0.000007220 -0.000016700 9 1 -0.000022685 0.000002176 -0.000011795 10 1 0.000001361 -0.000012160 -0.000024848 11 6 -0.000904843 0.000627476 0.001394074 12 1 -0.000165687 0.000089589 -0.000068750 13 1 -0.000210032 0.000051855 0.000269530 14 6 -0.000563098 -0.000324722 0.001382510 15 1 -0.000081343 -0.000062788 -0.000020867 16 1 -0.000087816 -0.000032361 0.000155841 17 8 0.001253968 0.000178992 -0.001502772 18 16 0.001739700 0.000007881 -0.001564971 19 8 0.000159891 -0.000419529 -0.000114600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739700 RMS 0.000526755 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.071234759 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765806 -1.140774 -0.434679 2 6 0 -1.614963 -1.555850 0.140527 3 6 0 -0.632797 -0.607441 0.670717 4 6 0 -0.936453 0.822293 0.538835 5 6 0 -2.183818 1.199197 -0.125864 6 6 0 -3.059084 0.273326 -0.576911 7 1 0 -3.505366 -1.848527 -0.809332 8 1 0 -1.384852 -2.614940 0.250987 9 1 0 -2.381223 2.266723 -0.231449 10 1 0 -3.995458 0.551373 -1.055696 11 6 0 -0.036213 1.777388 0.900076 12 1 0 0.819830 1.598889 1.539561 13 1 0 -0.157226 2.820810 0.635658 14 6 0 0.563201 -1.050610 1.152851 15 1 0 1.201349 -0.462372 1.803284 16 1 0 0.825315 -2.100410 1.173868 17 8 0 1.436045 1.183134 -0.560926 18 16 0 1.949344 -0.164026 -0.598222 19 8 0 3.209893 -0.656674 -0.151362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460908 1.464661 0.000000 4 C 2.854452 2.504914 1.467563 0.000000 5 C 2.430955 2.825747 2.510807 1.462805 0.000000 6 C 1.451180 2.438461 2.866914 2.460044 1.351581 7 H 1.090059 2.135770 3.461573 3.943367 3.391495 8 H 2.133151 1.089414 2.184448 3.478289 3.915100 9 H 3.435148 3.916323 3.483061 2.183363 1.090746 10 H 2.181988 3.396777 3.953586 3.460265 2.136891 11 C 4.212828 3.765614 2.468994 1.361299 2.449299 12 H 4.925460 4.223493 2.780810 2.165429 3.457642 13 H 4.862556 4.639537 3.461257 2.147239 2.704924 14 C 3.689263 2.454478 1.363548 2.476640 3.773971 15 H 4.605108 3.448488 2.160519 2.796318 4.235773 16 H 4.050244 2.705420 2.146673 3.471209 4.650977 17 O 4.803336 4.159654 3.000535 2.639778 3.645949 18 S 4.818031 3.897077 2.911060 3.254773 4.377730 19 O 6.001967 4.916600 3.929950 4.455997 5.704124 6 7 8 9 10 6 C 0.000000 7 H 2.180699 0.000000 8 H 3.439557 2.491635 0.000000 9 H 2.133652 4.304988 5.005610 0.000000 10 H 1.087814 2.461789 4.306765 2.495508 0.000000 11 C 3.685301 5.301354 4.640333 2.649315 4.582988 12 H 4.613301 6.009100 4.927210 3.718766 5.569528 13 H 4.047317 5.924587 5.585912 2.450520 4.768966 14 C 4.226799 4.586945 2.656200 4.646570 5.312758 15 H 4.935369 5.558808 3.705619 4.941955 6.017329 16 H 4.877337 4.769835 2.449754 5.597200 5.936561 17 O 4.586305 5.802604 4.800211 3.981740 5.490459 18 S 5.027533 5.712790 4.224334 4.979645 6.005143 19 O 6.351856 6.851872 5.010826 6.309774 7.361677 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.083185 1.806868 0.000000 14 C 2.901856 2.689841 3.971699 0.000000 15 H 2.713645 2.112795 3.740101 1.084583 0.000000 16 H 3.981772 3.717333 5.047124 1.082231 1.794640 17 O 2.157593 2.228142 2.579207 2.947627 2.890028 18 S 3.155379 2.992287 3.856078 2.402848 2.532930 19 O 4.191347 3.695833 4.904058 2.976767 2.809385 16 17 18 19 16 H 0.000000 17 O 3.763530 0.000000 18 S 2.855403 1.442118 0.000000 19 O 3.086555 2.588276 1.425262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829691 0.6852975 0.5889712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804606241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422735559027E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043089 -0.000073722 -0.000187633 2 6 -0.000022480 -0.000080257 -0.000084609 3 6 -0.000353636 0.000025722 0.000338057 4 6 -0.000534426 0.000119937 0.000422122 5 6 -0.000333068 0.000067010 0.000062985 6 6 -0.000119411 -0.000100053 -0.000188515 7 1 0.000004305 -0.000005110 -0.000028202 8 1 0.000000561 -0.000007782 -0.000022957 9 1 -0.000038683 0.000001834 -0.000009183 10 1 0.000001068 -0.000018475 -0.000038922 11 6 -0.001746631 0.000803065 0.002080669 12 1 -0.000130004 0.000087354 -0.000062611 13 1 -0.000284919 0.000047260 0.000368671 14 6 -0.001161920 -0.000416400 0.002058265 15 1 -0.000065649 -0.000028332 -0.000001261 16 1 -0.000125193 -0.000038236 0.000224490 17 8 0.002050896 -0.000006301 -0.002297235 18 16 0.002643726 0.000337104 -0.002442385 19 8 0.000258551 -0.000714620 -0.000191748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643726 RMS 0.000818964 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039050360 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53844 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765688 -1.141833 -0.435982 2 6 0 -1.615770 -1.556434 0.139553 3 6 0 -0.633987 -0.607965 0.673862 4 6 0 -0.939144 0.824620 0.542457 5 6 0 -2.187057 1.199391 -0.125636 6 6 0 -3.059827 0.273185 -0.578250 7 1 0 -3.504879 -1.849177 -0.811992 8 1 0 -1.384693 -2.615466 0.249120 9 1 0 -2.384744 2.266843 -0.231812 10 1 0 -3.995553 0.549837 -1.059243 11 6 0 -0.050930 1.782220 0.915081 12 1 0 0.817574 1.602387 1.536452 13 1 0 -0.180224 2.827700 0.663944 14 6 0 0.553082 -1.053357 1.167722 15 1 0 1.199969 -0.460101 1.804144 16 1 0 0.815448 -2.102866 1.191572 17 8 0 1.447726 1.182122 -0.573485 18 16 0 1.956493 -0.162529 -0.605003 19 8 0 3.211458 -0.660856 -0.152422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461893 1.465939 0.000000 4 C 2.856667 2.507903 1.470609 0.000000 5 C 2.431555 2.826883 2.513516 1.464271 0.000000 6 C 1.452252 2.438862 2.868608 2.461171 1.350720 7 H 1.090011 2.135385 3.462715 3.945469 3.391388 8 H 2.132629 1.089472 2.184954 3.481200 3.916295 9 H 3.435968 3.917484 3.485673 2.183863 1.090782 10 H 2.182378 3.396595 3.955286 3.461588 2.136399 11 C 4.212525 3.767861 2.472069 1.358223 2.446593 12 H 4.925546 4.225002 2.781501 2.163100 3.457275 13 H 4.863297 4.642889 3.465516 2.145472 2.702260 14 C 3.686994 2.452374 1.360663 2.478808 3.775713 15 H 4.605362 3.449811 2.159351 2.796098 4.236734 16 H 4.049327 2.704839 2.145603 3.474208 4.653491 17 O 4.813786 4.170506 3.015595 2.659000 3.662310 18 S 4.825619 3.906200 2.923096 3.267391 4.387896 19 O 6.003167 4.918276 3.933572 4.462845 5.710097 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.440192 2.491656 0.000000 9 H 2.133173 4.304990 5.006829 0.000000 10 H 1.087876 2.461131 4.306687 2.495488 0.000000 11 C 3.682483 5.300905 4.643497 2.645167 4.580041 12 H 4.612264 6.009334 4.929248 3.717943 5.568814 13 H 4.044837 5.924939 5.590249 2.444759 4.766002 14 C 4.226256 4.584719 2.653108 4.649004 5.312221 15 H 4.935522 5.559613 3.707313 4.942824 6.017675 16 H 4.878079 4.769052 2.447773 5.600144 5.937065 17 O 4.598285 5.811537 4.808424 3.997647 5.501367 18 S 5.035279 5.719634 4.232014 4.988733 6.011710 19 O 6.354745 6.852469 5.010622 6.316264 7.364042 11 12 13 14 15 11 C 0.000000 12 H 1.082932 0.000000 13 H 1.082966 1.805066 0.000000 14 C 2.910181 2.694234 3.981725 0.000000 15 H 2.717202 2.114650 3.743611 1.084181 0.000000 16 H 3.990107 3.721270 5.057692 1.082070 1.794931 17 O 2.195885 2.241774 2.624763 2.971456 2.900241 18 S 3.181580 2.999650 3.888092 2.430162 2.542610 19 O 4.213236 3.702060 4.933557 2.993960 2.813279 16 17 18 19 16 H 0.000000 17 O 3.782374 0.000000 18 S 2.880030 1.438028 0.000000 19 O 3.102673 2.585462 1.424112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685450 0.6822963 0.5873723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904883747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470385279215E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030749 -0.000112544 -0.000254429 2 6 -0.000058568 -0.000075305 -0.000106687 3 6 -0.000397014 0.000034152 0.000456251 4 6 -0.000627469 0.000191233 0.000556056 5 6 -0.000471601 0.000048066 0.000109958 6 6 -0.000154302 -0.000113713 -0.000238633 7 1 0.000009139 -0.000008890 -0.000040701 8 1 0.000003058 -0.000006194 -0.000027141 9 1 -0.000051406 0.000000180 -0.000003785 10 1 0.000001295 -0.000022821 -0.000050490 11 6 -0.002115067 0.000856380 0.002419262 12 1 -0.000128759 0.000088777 -0.000041933 13 1 -0.000329220 0.000044354 0.000427283 14 6 -0.001455234 -0.000391143 0.002442090 15 1 -0.000072255 -0.000012417 0.000022585 16 1 -0.000151980 -0.000034714 0.000272725 17 8 0.002432384 0.000010874 -0.002716644 18 16 0.003258277 0.000467167 -0.002988559 19 8 0.000339473 -0.000963444 -0.000237207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258277 RMS 0.000986084 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 = 0.021773120 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765578 -1.142874 -0.437555 2 6 0 -1.616550 -1.556872 0.138681 3 6 0 -0.635610 -0.608203 0.677136 4 6 0 -0.942318 0.826723 0.546262 5 6 0 -2.190546 1.199484 -0.125052 6 6 0 -3.060715 0.272840 -0.579708 7 1 0 -3.504060 -1.850000 -0.815232 8 1 0 -1.384364 -2.615816 0.247222 9 1 0 -2.388701 2.266830 -0.231704 10 1 0 -3.995643 0.548200 -1.063113 11 6 0 -0.065103 1.786667 0.929798 12 1 0 0.814189 1.606044 1.534935 13 1 0 -0.203242 2.834038 0.692414 14 6 0 0.543106 -1.055460 1.182654 15 1 0 1.197523 -0.457724 1.806376 16 1 0 0.805069 -2.104822 1.210307 17 8 0 1.459204 1.181590 -0.585956 18 16 0 1.963995 -0.161070 -0.611979 19 8 0 3.213142 -0.665578 -0.153531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858580 2.510425 1.473163 0.000000 5 C 2.432069 2.827813 2.515764 1.465499 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 1.089965 2.135081 3.463702 3.947281 3.391315 8 H 2.132190 1.089520 2.185399 3.483662 3.917274 9 H 3.436639 3.918431 3.487855 2.184299 1.090810 10 H 2.182684 3.396427 3.956710 3.462723 2.136001 11 C 4.212414 3.769895 2.474817 1.355765 2.444382 12 H 4.925647 4.226352 2.782198 2.161050 3.456774 13 H 4.863972 4.645875 3.469323 2.144041 2.699888 14 C 3.685120 2.450593 1.358292 2.480744 3.777264 15 H 4.605521 3.450846 2.158286 2.795820 4.237424 16 H 4.048495 2.704231 2.144689 3.476819 4.655677 17 O 4.824307 4.181451 3.031008 2.678649 3.678781 18 S 4.833552 3.915616 2.935931 3.280840 4.398684 19 O 6.004464 4.919931 3.937791 4.470406 5.716566 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440684 2.491666 0.000000 9 H 2.132769 4.304976 5.007824 0.000000 10 H 1.087930 2.460581 4.306594 2.495434 0.000000 11 C 3.680213 5.300651 4.646312 2.641733 4.577624 12 H 4.611294 6.009559 4.931120 3.717010 5.568067 13 H 4.042670 5.925252 5.594118 2.439662 4.763322 14 C 4.225852 4.582837 2.650450 4.651184 5.311820 15 H 4.935555 5.560228 3.708701 4.943477 6.017874 16 H 4.878700 4.768263 2.445866 5.602758 5.937490 17 O 4.610373 5.820404 4.816675 4.013679 5.512188 18 S 5.043514 5.726554 4.239754 4.998527 6.018626 19 O 6.357951 6.852847 5.010100 6.323431 7.366626 11 12 13 14 15 11 C 0.000000 12 H 1.082576 0.000000 13 H 1.082784 1.803601 0.000000 14 C 2.917454 2.698368 3.990685 0.000000 15 H 2.720276 2.116545 3.746832 1.083780 0.000000 16 H 3.997445 3.725049 5.067271 1.081919 1.795062 17 O 2.233190 2.257074 2.669933 2.995265 2.911886 18 S 3.207489 3.008983 3.920335 2.457552 2.554196 19 O 4.234855 3.710277 4.963327 3.011062 2.819071 16 17 18 19 16 H 0.000000 17 O 3.801967 0.000000 18 S 2.905512 1.434652 0.000000 19 O 3.119342 2.583664 1.423050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542303 0.6791878 0.5857274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948313443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523973139354E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016633 -0.000134859 -0.000314134 2 6 -0.000077815 -0.000057302 -0.000108143 3 6 -0.000441937 0.000057110 0.000535304 4 6 -0.000703591 0.000221096 0.000642336 5 6 -0.000571259 0.000025251 0.000166875 6 6 -0.000182616 -0.000132401 -0.000271142 7 1 0.000014976 -0.000012136 -0.000051929 8 1 0.000005840 -0.000003609 -0.000028527 9 1 -0.000061529 -0.000001774 0.000004208 10 1 0.000001250 -0.000025642 -0.000057813 11 6 -0.002242294 0.000824232 0.002521702 12 1 -0.000127662 0.000085481 -0.000015254 13 1 -0.000341366 0.000033716 0.000445199 14 6 -0.001584984 -0.000300654 0.002594480 15 1 -0.000079380 0.000001473 0.000045761 16 1 -0.000165589 -0.000025752 0.000297715 17 8 0.002579125 0.000055355 -0.002874480 18 16 0.003611711 0.000539725 -0.003265340 19 8 0.000383753 -0.001149311 -0.000266817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611711 RMS 0.001062857 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 = 0.015075965 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765434 -1.143914 -0.439420 2 6 0 -1.617306 -1.557175 0.137911 3 6 0 -0.637641 -0.608176 0.680594 4 6 0 -0.945966 0.828651 0.550276 5 6 0 -2.194323 1.199483 -0.124111 6 6 0 -3.061744 0.272312 -0.581275 7 1 0 -3.502866 -1.850993 -0.819102 8 1 0 -1.383870 -2.615999 0.245343 9 1 0 -2.393156 2.266696 -0.231040 10 1 0 -3.995754 0.546446 -1.067249 11 6 0 -0.078791 1.790714 0.944204 12 1 0 0.809796 1.609697 1.534922 13 1 0 -0.225894 2.839725 0.720572 14 6 0 0.533262 -1.056891 1.197563 15 1 0 1.194144 -0.455090 1.809780 16 1 0 0.794391 -2.106186 1.229741 17 8 0 1.470545 1.181429 -0.598310 18 16 0 1.971824 -0.159613 -0.619112 19 8 0 3.214902 -0.670831 -0.154703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860241 2.512551 1.475303 0.000000 5 C 2.432508 2.828562 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871210 2.463014 1.349468 7 H 1.089920 2.134839 3.464563 3.948852 3.391269 8 H 2.131819 1.089560 2.185784 3.485736 3.918064 9 H 3.437190 3.919191 3.489670 2.184671 1.090831 10 H 2.182928 3.396270 3.957908 3.463703 2.135679 11 C 4.212423 3.771671 2.477192 1.353786 2.442606 12 H 4.925715 4.227475 2.782788 2.159226 3.456211 13 H 4.864589 4.648467 3.472629 2.142877 2.697887 14 C 3.683569 2.449100 1.356325 2.482411 3.778593 15 H 4.605610 3.451665 2.157298 2.795427 4.237836 16 H 4.047767 2.703662 2.143901 3.479049 4.657550 17 O 4.834871 4.192469 3.046757 2.698745 3.695462 18 S 4.841772 3.925318 2.949534 3.295093 4.410096 19 O 6.005771 4.921531 3.942554 4.478645 5.723523 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441060 2.491670 0.000000 9 H 2.132426 4.304955 5.008623 0.000000 10 H 1.087978 2.460128 4.306494 2.495361 0.000000 11 C 3.678402 5.300526 4.648737 2.638947 4.575669 12 H 4.610391 6.009731 4.932716 3.716069 5.567325 13 H 4.040849 5.925536 5.597470 2.435355 4.761017 14 C 4.225531 4.581252 2.648195 4.653070 5.311502 15 H 4.935468 5.560708 3.709872 4.943863 6.017925 16 H 4.879222 4.767525 2.444129 5.605036 5.937854 17 O 4.622599 5.829163 4.824924 4.029996 5.523000 18 S 5.052208 5.733498 4.247563 5.009054 6.025889 19 O 6.361428 6.852928 5.009233 6.331287 7.369401 11 12 13 14 15 11 C 0.000000 12 H 1.082267 0.000000 13 H 1.082623 1.802439 0.000000 14 C 2.923637 2.702031 3.998431 0.000000 15 H 2.722723 2.118164 3.749491 1.083392 0.000000 16 H 4.003725 3.728426 5.075654 1.081778 1.795095 17 O 2.269586 2.273914 2.714276 3.018896 2.924635 18 S 3.233072 3.020039 3.952309 2.484930 2.567414 19 O 4.256197 3.720239 4.992913 3.028012 2.826517 16 17 18 19 16 H 0.000000 17 O 3.821959 0.000000 18 S 2.931511 1.431820 0.000000 19 O 3.136209 2.582719 1.422063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401091 0.6759858 0.5840439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964994784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579521820242E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000824 -0.000146760 -0.000365345 2 6 -0.000085986 -0.000035684 -0.000097161 3 6 -0.000483314 0.000084711 0.000587847 4 6 -0.000762663 0.000226621 0.000694449 5 6 -0.000641459 0.000003916 0.000223424 6 6 -0.000203849 -0.000150664 -0.000288905 7 1 0.000021172 -0.000014654 -0.000061654 8 1 0.000008411 -0.000000860 -0.000027825 9 1 -0.000069624 -0.000003598 0.000013351 10 1 0.000000827 -0.000027440 -0.000061461 11 6 -0.002223031 0.000747838 0.002478149 12 1 -0.000126711 0.000078809 0.000011097 13 1 -0.000331775 0.000022028 0.000434335 14 6 -0.001606260 -0.000183058 0.002592933 15 1 -0.000085399 0.000013421 0.000064431 16 1 -0.000168410 -0.000014259 0.000304131 17 8 0.002585984 0.000102879 -0.002864198 18 16 0.003773684 0.000574569 -0.003351202 19 8 0.000397579 -0.001277815 -0.000286395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773684 RMS 0.001080189 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 = 0.011754633 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765217 -1.144970 -0.441594 2 6 0 -1.618044 -1.557358 0.137251 3 6 0 -0.640067 -0.607905 0.684281 4 6 0 -0.950083 0.830447 0.554525 5 6 0 -2.198419 1.199396 -0.122810 6 6 0 -3.062910 0.271615 -0.582939 7 1 0 -3.501253 -1.852156 -0.823654 8 1 0 -1.383215 -2.616025 0.243524 9 1 0 -2.398165 2.266452 -0.229753 10 1 0 -3.995917 0.544560 -1.071597 11 6 0 -0.092047 1.794372 0.958274 12 1 0 0.804485 1.613231 1.536327 13 1 0 -0.247881 2.844733 0.747999 14 6 0 0.523555 -1.057639 1.212372 15 1 0 1.189946 -0.452089 1.814184 16 1 0 0.783620 -2.106897 1.249555 17 8 0 1.481813 1.181564 -0.610520 18 16 0 1.979957 -0.158139 -0.626371 19 8 0 3.216699 -0.676602 -0.155953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861684 2.514339 1.477093 0.000000 5 C 2.432886 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439560 2.872207 2.463769 1.349015 7 H 1.089877 2.134648 3.465316 3.950216 3.391243 8 H 2.131505 1.089594 2.186111 3.487477 3.918698 9 H 3.437646 3.919796 3.491174 2.184981 1.090845 10 H 2.183126 3.396123 3.958915 3.464550 2.135416 11 C 4.212506 3.773174 2.479180 1.352180 2.441218 12 H 4.925710 4.228320 2.783192 2.157590 3.455637 13 H 4.865166 4.650673 3.475425 2.141930 2.696301 14 C 3.682288 2.447866 1.354679 2.483796 3.779691 15 H 4.605641 3.452322 2.156365 2.794882 4.237968 16 H 4.047163 2.703183 2.143221 3.480917 4.659132 17 O 4.845468 4.203566 3.062856 2.719326 3.712451 18 S 4.850222 3.935294 2.963886 3.310129 4.422138 19 O 6.007019 4.923051 3.947829 4.487544 5.730966 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491675 0.000000 9 H 2.132135 4.304934 5.009261 0.000000 10 H 1.088019 2.459759 4.306396 2.495281 0.000000 11 C 3.676977 5.300484 4.650762 2.636750 4.574124 12 H 4.609552 6.009809 4.933962 3.715199 5.566613 13 H 4.039396 5.925815 5.600299 2.431898 4.759148 14 C 4.225256 4.579928 2.646319 4.654648 5.311231 15 H 4.935255 5.561091 3.710896 4.943955 6.017825 16 H 4.879667 4.766888 2.442638 5.606985 5.938176 17 O 4.635006 5.837794 4.833163 4.046751 5.533886 18 S 5.061332 5.740407 4.255449 5.020348 6.033496 19 O 6.365134 6.852636 5.008009 6.339851 7.372344 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 H 1.082477 1.801535 0.000000 14 C 2.928737 2.705073 4.004905 0.000000 15 H 2.724459 2.119277 3.751417 1.083026 0.000000 16 H 4.008932 3.731224 5.082734 1.081646 1.795076 17 O 2.305143 2.292174 2.757453 3.042241 2.938231 18 S 3.258312 3.032614 3.983641 2.512207 2.582021 19 O 4.277267 3.731745 5.021976 3.044755 2.835414 16 17 18 19 16 H 0.000000 17 O 3.842048 0.000000 18 S 2.957698 1.429407 0.000000 19 O 3.152947 2.582487 1.421136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262345 0.6727020 0.5823262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975534587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634510770277E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021488 -0.000152365 -0.000406797 2 6 -0.000087634 -0.000015531 -0.000079534 3 6 -0.000516571 0.000110292 0.000622000 4 6 -0.000803903 0.000220063 0.000722223 5 6 -0.000689260 -0.000013954 0.000273494 6 6 -0.000217909 -0.000165216 -0.000294585 7 1 0.000027272 -0.000016361 -0.000069685 8 1 0.000010525 0.000001621 -0.000025688 9 1 -0.000075963 -0.000005145 0.000022511 10 1 0.000000095 -0.000028505 -0.000062171 11 6 -0.002122166 0.000654346 0.002347878 12 1 -0.000124489 0.000070087 0.000034117 13 1 -0.000308963 0.000012145 0.000404811 14 6 -0.001559675 -0.000062756 0.002492111 15 1 -0.000089131 0.000023594 0.000077711 16 1 -0.000163080 -0.000002421 0.000296538 17 8 0.002515000 0.000141992 -0.002749773 18 16 0.003796016 0.000583888 -0.003306072 19 8 0.000388349 -0.001355775 -0.000299089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796016 RMS 0.001059479 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= -0.0000085708 Current lowest Hessian eigenvalue = 0.0000446067 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 = 0.009891389 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61548 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764893 -1.146053 -0.444090 2 6 0 -1.618765 -1.557437 0.136707 3 6 0 -0.642877 -0.607411 0.688234 4 6 0 -0.954667 0.832144 0.559026 5 6 0 -2.202861 1.199235 -0.121151 6 6 0 -3.064210 0.270762 -0.584686 7 1 0 -3.499183 -1.853483 -0.828929 8 1 0 -1.382410 -2.615910 0.241804 9 1 0 -2.403776 2.266110 -0.227795 10 1 0 -3.996152 0.542527 -1.076103 11 6 0 -0.104920 1.797672 0.971982 12 1 0 0.798345 1.616578 1.539040 13 1 0 -0.269003 2.849091 0.774360 14 6 0 0.513995 -1.057719 1.227005 15 1 0 1.185033 -0.448661 1.819429 16 1 0 0.772941 -2.106926 1.269439 17 8 0 1.493080 1.181942 -0.622559 18 16 0 1.988362 -0.156643 -0.633722 19 8 0 3.218500 -0.682870 -0.157293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862939 2.515844 1.478589 0.000000 5 C 2.433217 2.829646 2.520441 1.468123 0.000000 6 C 1.454895 2.439678 2.873041 2.464427 1.348647 7 H 1.089835 2.134495 3.465972 3.951401 3.391236 8 H 2.131241 1.089621 2.186384 3.488935 3.919210 9 H 3.438029 3.920282 3.492420 2.185238 1.090854 10 H 2.183287 3.395987 3.959760 3.465279 2.135203 11 C 4.212627 3.774408 2.480793 1.350869 2.440169 12 H 4.925606 4.228868 2.783365 2.156111 3.455090 13 H 4.865723 4.652520 3.477731 2.141164 2.695139 14 C 3.681232 2.446861 1.353294 2.484903 3.780565 15 H 4.605626 3.452857 2.155472 2.794171 4.237835 16 H 4.046693 2.702827 2.142635 3.482448 4.660455 17 O 4.856104 4.214766 3.079331 2.740432 3.729838 18 S 4.858840 3.945523 2.978957 3.325924 4.434804 19 O 6.008143 4.924473 3.953587 4.497078 5.738884 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131891 4.304919 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495201 0.000000 11 C 3.675876 5.300493 4.652402 2.635078 4.572934 12 H 4.608770 6.009771 4.934822 3.714454 5.565947 13 H 4.038313 5.926112 5.602636 2.429287 4.757741 14 C 4.225001 4.578832 2.644793 4.655928 5.310981 15 H 4.934917 5.561404 3.711823 4.943750 6.017578 16 H 4.880052 4.766385 2.441441 5.608626 5.938469 17 O 4.647642 5.846288 4.841409 4.064080 5.544928 18 S 5.070854 5.747219 4.263408 5.032433 6.041437 19 O 6.369029 6.851912 5.006425 6.349129 7.375434 11 12 13 14 15 11 C 0.000000 12 H 1.081775 0.000000 13 H 1.082341 1.800848 0.000000 14 C 2.932805 2.707413 4.010130 0.000000 15 H 2.725465 2.119755 3.752541 1.082686 0.000000 16 H 4.013104 3.733339 5.088503 1.081522 1.795035 17 O 2.339934 2.311726 2.799233 3.065220 2.952468 18 S 3.283209 3.046531 4.014079 2.539292 2.597800 19 O 4.298078 3.744618 5.050288 3.061233 2.845571 16 17 18 19 16 H 0.000000 17 O 3.861982 0.000000 18 S 2.983769 1.427318 0.000000 19 O 3.169269 2.582841 1.420260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126383 0.6693485 0.5805763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994368350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687411694759E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043754 -0.000153927 -0.000437761 2 6 -0.000085562 0.000001113 -0.000059029 3 6 -0.000540027 0.000130983 0.000641719 4 6 -0.000828268 0.000207956 0.000732131 5 6 -0.000719233 -0.000028025 0.000314438 6 6 -0.000225436 -0.000175154 -0.000290862 7 1 0.000032930 -0.000017261 -0.000075860 8 1 0.000012105 0.000003667 -0.000022690 9 1 -0.000080688 -0.000006428 0.000030885 10 1 -0.000000794 -0.000029014 -0.000060728 11 6 -0.001980453 0.000560981 0.002170589 12 1 -0.000120793 0.000060789 0.000052374 13 1 -0.000279709 0.000005353 0.000365077 14 6 -0.001472542 0.000045651 0.002331687 15 1 -0.000090411 0.000031828 0.000085978 16 1 -0.000152251 0.000008233 0.000279303 17 8 0.002404667 0.000170911 -0.002575134 18 16 0.003719185 0.000573400 -0.003175648 19 8 0.000363526 -0.001391055 -0.000306471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719185 RMS 0.001015431 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 = 0.008548418 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764436 -1.147169 -0.446911 2 6 0 -1.619470 -1.557427 0.136286 3 6 0 -0.646059 -0.606715 0.692476 4 6 0 -0.959708 0.833769 0.563791 5 6 0 -2.207665 1.199007 -0.119135 6 6 0 -3.065636 0.269761 -0.586501 7 1 0 -3.496632 -1.854963 -0.834945 8 1 0 -1.381462 -2.615669 0.240214 9 1 0 -2.410022 2.265677 -0.225139 10 1 0 -3.996479 0.540337 -1.080722 11 6 0 -0.117462 1.800661 0.985303 12 1 0 0.791460 1.619721 1.542929 13 1 0 -0.289158 2.852872 0.799414 14 6 0 0.504600 -1.057164 1.241391 15 1 0 1.179503 -0.444788 1.825377 16 1 0 0.762510 -2.106279 1.289115 17 8 0 1.504416 1.182525 -0.634397 18 16 0 1.997005 -0.155129 -0.641136 19 8 0 3.220279 -0.689606 -0.158731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864031 2.517114 1.479841 0.000000 5 C 2.433510 2.830043 2.521499 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 1.089795 2.134374 3.466541 3.952433 3.391247 8 H 2.131021 1.089645 2.186609 3.490158 3.919630 9 H 3.438359 3.920680 3.493454 2.185448 1.090858 10 H 2.183419 3.395864 3.960464 3.465906 2.135029 11 C 4.212767 3.775396 2.482060 1.349789 2.439410 12 H 4.925397 4.229125 2.783298 2.154767 3.454593 13 H 4.866277 4.654053 3.479591 2.140546 2.694378 14 C 3.680362 2.446058 1.352120 2.485753 3.781233 15 H 4.605571 3.453295 2.154614 2.793301 4.237464 16 H 4.046360 2.702607 2.142134 3.483678 4.661548 17 O 4.866797 4.226103 3.096208 2.762099 3.747708 18 S 4.867565 3.955973 2.994701 3.342443 4.448081 19 O 6.009095 4.925781 3.959797 4.507217 5.747261 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491703 0.000000 9 H 2.131688 4.304912 5.010193 0.000000 10 H 1.088087 2.459210 4.306223 2.495129 0.000000 11 C 3.675045 5.300536 4.653690 2.633864 4.572051 12 H 4.608042 6.009613 4.935300 3.713868 5.565337 13 H 4.037580 5.926443 5.604532 2.427462 4.756780 14 C 4.224750 4.577938 2.643582 4.656931 5.310737 15 H 4.934465 5.561667 3.712682 4.943271 6.017198 16 H 4.880390 4.766034 2.440551 5.609985 5.938744 17 O 4.660558 5.854659 4.849692 4.082099 5.556208 18 S 5.080734 5.753873 4.271426 5.045319 6.049691 19 O 6.373076 6.850709 5.004488 6.359120 7.378646 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.082212 1.800337 0.000000 14 C 2.935933 2.709045 4.014197 0.000000 15 H 2.725781 2.119564 3.752883 1.082376 0.000000 16 H 4.016321 3.734746 5.093034 1.081405 1.794996 17 O 2.374027 2.332422 2.839503 3.087785 2.967188 18 S 3.307777 3.061629 4.043488 2.566096 2.614555 19 O 4.318653 3.758697 5.077730 3.077394 2.856815 16 17 18 19 16 H 0.000000 17 O 3.881565 0.000000 18 S 3.009457 1.425485 0.000000 19 O 3.184941 2.583664 1.419429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993373 0.6659375 0.5787951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031109170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737368972983E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065654 -0.000152678 -0.000457801 2 6 -0.000081449 0.000013929 -0.000038345 3 6 -0.000553104 0.000146059 0.000648889 4 6 -0.000837361 0.000193811 0.000728493 5 6 -0.000734696 -0.000038817 0.000345485 6 6 -0.000227439 -0.000180671 -0.000280200 7 1 0.000037886 -0.000017428 -0.000080049 8 1 0.000013177 0.000005255 -0.000019301 9 1 -0.000083901 -0.000007530 0.000037985 10 1 -0.000001699 -0.000029078 -0.000057848 11 6 -0.001823447 0.000477564 0.001972861 12 1 -0.000115877 0.000052121 0.000065450 13 1 -0.000248843 0.000001650 0.000321533 14 6 -0.001363502 0.000134745 0.002140016 15 1 -0.000089534 0.000037953 0.000090061 16 1 -0.000138261 0.000016859 0.000256238 17 8 0.002278392 0.000190935 -0.002370162 18 16 0.003574637 0.000547043 -0.002993921 19 8 0.000329365 -0.001391722 -0.000309384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574637 RMS 0.000958122 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 = 0.007521027 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15403 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763828 -1.148323 -0.450049 2 6 0 -1.620160 -1.557343 0.135990 3 6 0 -0.649589 -0.605834 0.697009 4 6 0 -0.965191 0.835345 0.568822 5 6 0 -2.212839 1.198719 -0.116770 6 6 0 -3.067183 0.268623 -0.588368 7 1 0 -3.493587 -1.856587 -0.841692 8 1 0 -1.380383 -2.615317 0.238778 9 1 0 -2.416922 2.265158 -0.221780 10 1 0 -3.996908 0.537982 -1.085412 11 6 0 -0.129725 1.803403 0.998214 12 1 0 0.783914 1.622687 1.547842 13 1 0 -0.308339 2.856172 0.823017 14 6 0 0.495390 -1.056025 1.255467 15 1 0 1.173447 -0.440487 1.831905 16 1 0 0.752451 -2.104988 1.308345 17 8 0 1.515888 1.183289 -0.646007 18 16 0 2.005846 -0.153611 -0.648585 19 8 0 3.222013 -0.696772 -0.160271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864983 2.518191 1.480889 0.000000 5 C 2.433777 2.830378 2.522380 1.469252 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 1.089757 2.134276 3.467032 3.953332 3.391272 8 H 2.130839 1.089664 2.186792 3.491186 3.919984 9 H 3.438648 3.921014 3.494315 2.185621 1.090857 10 H 2.183529 3.395753 3.961045 3.466442 2.134887 11 C 4.212915 3.776168 2.483024 1.348896 2.438892 12 H 4.925092 4.229124 2.783011 2.153545 3.454159 13 H 4.866837 4.655320 3.481065 2.140050 2.693969 14 C 3.679647 2.445424 1.351120 2.486375 3.781721 15 H 4.605484 3.453656 2.153785 2.792293 4.236894 16 H 4.046155 2.702520 2.141708 3.484644 4.662444 17 O 4.877579 4.237616 3.113510 2.784354 3.766130 18 S 4.876336 3.966604 3.011057 3.359639 4.461942 19 O 6.009838 4.926966 3.966421 4.517924 5.756075 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010546 0.000000 10 H 1.088115 2.459003 4.306156 2.495065 0.000000 11 C 3.674432 5.300599 4.654673 2.633035 4.571421 12 H 4.607367 6.009345 4.935434 3.713446 5.564788 13 H 4.037157 5.926817 5.606051 2.426319 4.756222 14 C 4.224493 4.577216 2.642645 4.657690 5.310491 15 H 4.933914 5.561895 3.713488 4.942559 6.016703 16 H 4.880692 4.765836 2.439957 5.611095 5.939004 17 O 4.673808 5.862933 4.858049 4.100903 5.567802 18 S 5.090927 5.760311 4.279481 5.059000 6.058232 19 O 6.377244 6.848999 5.002209 6.369804 7.381959 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.082090 1.799965 0.000000 14 C 2.938244 2.710024 4.017248 0.000000 15 H 2.725499 2.118753 3.752533 1.082096 0.000000 16 H 4.018699 3.735493 5.096462 1.081295 1.794970 17 O 2.407498 2.354109 2.878258 3.109911 2.982275 18 S 3.332044 3.077766 4.071837 2.592536 2.632112 19 O 4.339022 3.773840 5.104277 3.093194 2.868984 16 17 18 19 16 H 0.000000 17 O 3.900653 0.000000 18 S 3.034542 1.423857 0.000000 19 O 3.199788 2.584846 1.418638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863375 0.6624812 0.5769828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091824331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783975423047E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085395 -0.000149399 -0.000466968 2 6 -0.000076131 0.000023427 -0.000019443 3 6 -0.000555918 0.000155897 0.000644566 4 6 -0.000833133 0.000179495 0.000714278 5 6 -0.000738269 -0.000047102 0.000366811 6 6 -0.000225143 -0.000182382 -0.000264636 7 1 0.000041943 -0.000016981 -0.000082169 8 1 0.000013823 0.000006441 -0.000015895 9 1 -0.000085713 -0.000008539 0.000043561 10 1 -0.000002520 -0.000028789 -0.000054095 11 6 -0.001666728 0.000408498 0.001772309 12 1 -0.000110180 0.000044815 0.000073656 13 1 -0.000219428 0.000000383 0.000278585 14 6 -0.001245324 0.000202182 0.001936938 15 1 -0.000086906 0.000041986 0.000090929 16 1 -0.000122969 0.000023171 0.000230417 17 8 0.002149742 0.000204032 -0.002154892 18 16 0.003386838 0.000508457 -0.002785551 19 8 0.000290620 -0.001365592 -0.000308401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386838 RMS 0.000894412 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 = 0.006716970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42331 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763060 -1.149516 -0.453481 2 6 0 -1.620832 -1.557195 0.135818 3 6 0 -0.653438 -0.604785 0.701819 4 6 0 -0.971091 0.836890 0.574107 5 6 0 -2.218381 1.198374 -0.114067 6 6 0 -3.068845 0.267355 -0.590266 7 1 0 -3.490055 -1.858342 -0.849127 8 1 0 -1.379178 -2.614865 0.237505 9 1 0 -2.424478 2.264553 -0.217732 10 1 0 -3.997446 0.535461 -1.090138 11 6 0 -0.141766 1.805968 1.010704 12 1 0 0.775784 1.625537 1.553617 13 1 0 -0.326613 2.859098 0.845117 14 6 0 0.486382 -1.054367 1.269178 15 1 0 1.166956 -0.435804 1.838906 16 1 0 0.742845 -2.103112 1.326941 17 8 0 1.527563 1.184220 -0.657365 18 16 0 2.014842 -0.152108 -0.656044 19 8 0 3.223682 -0.704325 -0.161912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865815 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439861 2.874771 2.465910 1.347906 7 H 1.089722 2.134198 3.467454 3.954119 3.391310 8 H 2.130689 1.089680 2.186940 3.492055 3.920287 9 H 3.438907 3.921301 3.495033 2.185764 1.090853 10 H 2.183619 3.395655 3.961523 3.466900 2.134769 11 C 4.213063 3.776761 2.483737 1.348150 2.438567 12 H 4.924711 4.228913 2.782548 2.152435 3.453790 13 H 4.867403 4.656366 3.482217 2.139655 2.693849 14 C 3.679059 2.444932 1.350263 2.486806 3.782056 15 H 4.605371 3.453953 2.152987 2.791184 4.236171 16 H 4.046062 2.702549 2.141347 3.485391 4.663172 17 O 4.888490 4.249340 3.131244 2.807212 3.785165 18 S 4.885100 3.977366 3.027942 3.377453 4.476351 19 O 6.010348 4.928017 3.973412 4.529149 5.765293 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010849 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 C 3.673994 5.300677 4.655404 2.632514 4.570994 12 H 4.606742 6.008992 4.935283 3.713179 5.564300 13 H 4.036991 5.927231 5.607259 2.425731 4.755997 14 C 4.224231 4.576641 2.641934 4.658244 5.310239 15 H 4.933287 5.562094 3.714241 4.941668 6.016120 16 H 4.880962 4.765777 2.439619 5.611992 5.939251 17 O 4.687443 5.871155 4.866516 4.120561 5.579777 18 S 5.101388 5.766491 4.287537 5.073453 6.067026 19 O 6.381501 6.846772 4.999602 6.381149 7.385348 11 12 13 14 15 11 C 0.000000 12 H 1.081299 0.000000 13 H 1.081975 1.799701 0.000000 14 C 2.939880 2.710451 4.019452 0.000000 15 H 2.724741 2.117435 3.751632 1.081846 0.000000 16 H 4.020379 3.735678 5.098963 1.081192 1.794964 17 O 2.440427 2.376631 2.915586 3.131597 2.997646 18 S 3.356050 3.094817 4.099178 2.618539 2.650316 19 O 4.359224 3.789921 5.129979 3.108595 2.881927 16 17 18 19 16 H 0.000000 17 O 3.919159 0.000000 18 S 3.058860 1.422397 0.000000 19 O 3.213696 2.586289 1.417887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736383 0.6589916 0.5751390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180024746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827114901870E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101668 -0.000144632 -0.000465752 2 6 -0.000069934 0.000030365 -0.000003694 3 6 -0.000549168 0.000161362 0.000629809 4 6 -0.000817766 0.000165973 0.000691689 5 6 -0.000732166 -0.000053562 0.000378998 6 6 -0.000219838 -0.000181062 -0.000245729 7 1 0.000044977 -0.000016064 -0.000082263 8 1 0.000014168 0.000007306 -0.000012759 9 1 -0.000086253 -0.000009514 0.000047531 10 1 -0.000003223 -0.000028223 -0.000049871 11 6 -0.001519158 0.000354385 0.001580227 12 1 -0.000104137 0.000039145 0.000077748 13 1 -0.000193091 0.000000697 0.000238927 14 6 -0.001126529 0.000249008 0.001735820 15 1 -0.000083052 0.000044119 0.000089481 16 1 -0.000107732 0.000027288 0.000204130 17 8 0.002025904 0.000211955 -0.001942399 18 16 0.003174670 0.000461394 -0.002567877 19 8 0.000250658 -0.001319941 -0.000304016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174670 RMS 0.000828897 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 = 0.006100886 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69259 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762134 -1.150749 -0.457168 2 6 0 -1.621478 -1.556989 0.135759 3 6 0 -0.657566 -0.603583 0.706875 4 6 0 -0.977375 0.838419 0.579628 5 6 0 -2.224281 1.197971 -0.111046 6 6 0 -3.070619 0.265964 -0.592178 7 1 0 -3.486064 -1.860216 -0.857168 8 1 0 -1.377849 -2.614321 0.236393 9 1 0 -2.432675 2.263859 -0.213035 10 1 0 -3.998101 0.532774 -1.094863 11 6 0 -0.153643 1.808424 1.022773 12 1 0 0.767138 1.628351 1.560100 13 1 0 -0.344104 2.861753 0.865743 14 6 0 0.477591 -1.052257 1.282486 15 1 0 1.160107 -0.430799 1.846291 16 1 0 0.733743 -2.100721 1.344769 17 8 0 1.539501 1.185306 -0.668450 18 16 0 2.023953 -0.150640 -0.663494 19 8 0 3.225272 -0.712219 -0.163651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866548 2.519894 1.482512 0.000000 5 C 2.434250 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347744 7 H 1.089688 2.134135 3.467818 3.954811 3.391357 8 H 2.130567 1.089694 2.187059 3.492793 3.920552 9 H 3.439140 3.921552 3.495636 2.185884 1.090846 10 H 2.183693 3.395567 3.961911 3.467293 2.134671 11 C 4.213211 3.777213 2.484252 1.347524 2.438388 12 H 4.924279 4.228549 2.781961 2.151429 3.453482 13 H 4.867970 4.657236 3.483110 2.139340 2.693948 14 C 3.678575 2.444551 1.349525 2.487085 3.782270 15 H 4.605239 3.454192 2.152222 2.790015 4.235344 16 H 4.046057 2.702669 2.141044 3.485960 4.663762 17 O 4.899576 4.261305 3.149404 2.830670 3.804854 18 S 4.893814 3.988206 3.045260 3.395815 4.491263 19 O 6.010615 4.928922 3.980709 4.540836 5.774878 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442098 2.491811 0.000000 9 H 2.131268 4.304942 5.011115 0.000000 10 H 1.088165 2.458674 4.306062 2.494962 0.000000 11 C 3.673689 5.300766 4.655936 2.632228 4.570724 12 H 4.606167 6.008578 4.934920 3.713041 5.563867 13 H 4.037021 5.927675 5.608217 2.425565 4.756029 14 C 4.223963 4.576186 2.641403 4.658632 5.309984 15 H 4.932611 5.562269 3.714937 4.940656 6.015477 16 H 4.881202 4.765831 2.439488 5.612710 5.939482 17 O 4.701512 5.879381 4.875124 4.141118 5.592196 18 S 5.112075 5.772387 4.295553 5.088639 6.076040 19 O 6.385822 6.844041 4.996674 6.393109 7.388794 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.081867 1.799520 0.000000 14 C 2.940987 2.710455 4.020987 0.000000 15 H 2.723645 2.115758 3.750337 1.081626 0.000000 16 H 4.021511 3.735433 5.100723 1.081097 1.794979 17 O 2.472902 2.399848 2.951642 3.152854 3.013246 18 S 3.379845 3.112678 4.125624 2.644047 2.669032 19 O 4.379305 3.806838 5.154937 3.123570 2.895508 16 17 18 19 16 H 0.000000 17 O 3.937038 0.000000 18 S 3.082301 1.421080 0.000000 19 O 3.226606 2.587904 1.417174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612352 0.6554799 0.5732637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297513297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866852358337E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113716 -0.000138800 -0.000455166 2 6 -0.000062913 0.000035442 0.000008090 3 6 -0.000534098 0.000163418 0.000606017 4 6 -0.000793577 0.000153679 0.000662553 5 6 -0.000718286 -0.000058660 0.000382814 6 6 -0.000212763 -0.000177495 -0.000224614 7 1 0.000046939 -0.000014836 -0.000080502 8 1 0.000014340 0.000007931 -0.000010102 9 1 -0.000085665 -0.000010475 0.000049927 10 1 -0.000003827 -0.000027457 -0.000045430 11 6 -0.001385059 0.000313505 0.001403328 12 1 -0.000098100 0.000035026 0.000078707 13 1 -0.000170429 0.000001823 0.000203915 14 6 -0.001012572 0.000278242 0.001545125 15 1 -0.000078447 0.000044689 0.000086484 16 1 -0.000093416 0.000029579 0.000178931 17 8 0.001910070 0.000216018 -0.001740806 18 16 0.002952416 0.000409601 -0.002352533 19 8 0.000211670 -0.001261231 -0.000296737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952416 RMS 0.000764571 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 = 0.005658975 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96187 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761060 -1.152018 -0.461064 2 6 0 -1.622089 -1.556728 0.135796 3 6 0 -0.661926 -0.602240 0.712128 4 6 0 -0.984007 0.839945 0.585351 5 6 0 -2.230520 1.197512 -0.107737 6 6 0 -3.072502 0.264459 -0.594077 7 1 0 -3.481657 -1.862196 -0.865708 8 1 0 -1.376391 -2.613690 0.235422 9 1 0 -2.441481 2.263073 -0.207749 10 1 0 -3.998881 0.529922 -1.099550 11 6 0 -0.165416 1.810834 1.034437 12 1 0 0.758029 1.631211 1.567156 13 1 0 -0.360959 2.864232 0.884981 14 6 0 0.469027 -1.049762 1.295364 15 1 0 1.152973 -0.425536 1.853984 16 1 0 0.725164 -2.097887 1.361749 17 8 0 1.551751 1.186540 -0.679247 18 16 0 2.033139 -0.149226 -0.670915 19 8 0 3.226770 -0.720413 -0.165479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520573 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 1.089655 2.134084 3.468132 3.955425 3.391412 8 H 2.130466 1.089706 2.187153 3.493423 3.920785 9 H 3.439352 3.921773 3.496142 2.185985 1.090838 10 H 2.183755 3.395487 3.962226 3.467632 2.134589 11 C 4.213358 3.777556 2.484619 1.346995 2.438315 12 H 4.923822 4.228086 2.781303 2.150519 3.453229 13 H 4.868530 4.657962 3.483803 2.139090 2.694198 14 C 3.678173 2.444254 1.348886 2.487251 3.782392 15 H 4.605092 3.454379 2.151491 2.788826 4.234460 16 H 4.046118 2.702852 2.140790 3.486390 4.664237 17 O 4.910885 4.273532 3.167969 2.854716 3.825221 18 S 4.902446 3.999067 3.062908 3.414650 4.506625 19 O 6.010637 4.929667 3.988247 4.552922 5.784789 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491861 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458543 4.306030 2.494917 0.000000 11 C 3.673485 5.300864 4.656318 2.632113 4.570568 12 H 4.605640 6.008132 4.934414 3.713005 5.563484 13 H 4.037190 5.928135 5.608980 2.425701 4.756242 14 C 4.223695 4.575826 2.641007 4.658893 5.309728 15 H 4.931910 5.562419 3.715567 4.939581 6.014803 16 H 4.881414 4.765968 2.439507 5.613282 5.939694 17 O 4.716059 5.887678 4.883890 4.162588 5.605115 18 S 5.122950 5.777991 4.303478 5.104502 6.085248 19 O 6.390188 6.840832 4.993427 6.405626 7.392283 11 12 13 14 15 11 C 0.000000 12 H 1.081113 0.000000 13 H 1.081767 1.799400 0.000000 14 C 2.941702 2.710167 4.022019 0.000000 15 H 2.722344 2.113872 3.748803 1.081432 0.000000 16 H 4.022234 3.734895 5.101920 1.081008 1.795014 17 O 2.505018 2.423644 2.986623 3.173708 3.029038 18 S 3.403485 3.131265 4.151319 2.669020 2.688151 19 O 4.399310 3.824504 5.179280 3.138101 2.909608 16 17 18 19 16 H 0.000000 17 O 3.954285 0.000000 18 S 3.104803 1.419886 0.000000 19 O 3.238502 2.589617 1.416500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491229 0.6519559 0.5713569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445099808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903358409761E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121303 -0.000132265 -0.000436680 2 6 -0.000055060 0.000039166 0.000015652 3 6 -0.000512353 0.000162946 0.000574988 4 6 -0.000762838 0.000142738 0.000628522 5 6 -0.000698266 -0.000062651 0.000379160 6 6 -0.000204981 -0.000172391 -0.000202109 7 1 0.000047849 -0.000013444 -0.000077178 8 1 0.000014452 0.000008385 -0.000008043 9 1 -0.000084100 -0.000011406 0.000050853 10 1 -0.000004379 -0.000026560 -0.000040925 11 6 -0.001265795 0.000283050 0.001244991 12 1 -0.000092317 0.000032154 0.000077526 13 1 -0.000151388 0.000003195 0.000173965 14 6 -0.000906654 0.000293713 0.001369650 15 1 -0.000073495 0.000044098 0.000082549 16 1 -0.000080488 0.000030499 0.000155755 17 8 0.001803087 0.000217108 -0.001554721 18 16 0.002730538 0.000356531 -0.002146827 19 8 0.000174884 -0.001194867 -0.000287128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730538 RMS 0.000703284 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 = 0.005379932 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23116 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759856 -1.153322 -0.465112 2 6 0 -1.622649 -1.556417 0.135903 3 6 0 -0.666470 -0.600766 0.717525 4 6 0 -0.990946 0.841475 0.591240 5 6 0 -2.237074 1.196995 -0.104177 6 6 0 -3.074498 0.262844 -0.595940 7 1 0 -3.476889 -1.864271 -0.874619 8 1 0 -1.374790 -2.612976 0.234554 9 1 0 -2.450852 2.262191 -0.201957 10 1 0 -3.999799 0.526910 -1.104155 11 6 0 -0.177139 1.813250 1.045725 12 1 0 0.748499 1.634185 1.574680 13 1 0 -0.377335 2.866607 0.902962 14 6 0 0.460695 -1.046941 1.307801 15 1 0 1.145608 -0.420071 1.861928 16 1 0 0.717105 -2.094678 1.377844 17 8 0 1.564354 1.187917 -0.689749 18 16 0 2.042368 -0.147884 -0.678296 19 8 0 3.228164 -0.728864 -0.167387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 1.089625 2.134042 3.468404 3.955973 3.391470 8 H 2.130382 1.089717 2.187229 3.493966 3.920988 9 H 3.439544 3.921968 3.496568 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467926 2.134518 11 C 4.213503 3.777821 2.484881 1.346546 2.438315 12 H 4.923362 4.227571 2.780621 2.149700 3.453019 13 H 4.869072 4.658575 3.484345 2.138889 2.694543 14 C 3.677837 2.444020 1.348332 2.487336 3.782445 15 H 4.604935 3.454518 2.150799 2.787653 4.233557 16 H 4.046220 2.703071 2.140578 3.486715 4.664619 17 O 4.922464 4.286030 3.186908 2.879324 3.846275 18 S 4.910979 4.009892 3.080783 3.433882 4.522381 19 O 6.010423 4.930235 3.995954 4.565344 5.794977 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304987 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494875 0.000000 11 C 3.673352 5.300966 4.656592 2.632115 4.570491 12 H 4.605157 6.007675 4.933829 3.713041 5.563141 13 H 4.037447 5.928595 5.609591 2.426033 4.756569 14 C 4.223429 4.575539 2.640706 4.659059 5.309477 15 H 4.931205 5.562543 3.716126 4.938489 6.014120 16 H 4.881597 4.766159 2.439626 5.613735 5.939884 17 O 4.731121 5.896114 4.892820 4.184959 5.618581 18 S 5.133985 5.783315 4.311258 5.120975 6.094627 19 O 6.394583 6.837183 4.989852 6.418631 7.395806 11 12 13 14 15 11 C 0.000000 12 H 1.081047 0.000000 13 H 1.081675 1.799325 0.000000 14 C 2.942144 2.709703 4.022691 0.000000 15 H 2.720950 2.111912 3.747161 1.081263 0.000000 16 H 4.022670 3.734186 5.102710 1.080927 1.795066 17 O 2.536870 2.447941 3.020742 3.194191 3.045000 18 S 3.427025 3.150518 4.176421 2.693431 2.707582 19 O 4.419284 3.842856 5.203141 3.152179 2.924126 16 17 18 19 16 H 0.000000 17 O 3.970919 0.000000 18 S 3.126346 1.418799 0.000000 19 O 3.249400 2.591366 1.415867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372960 0.6484282 0.5694189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623183457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936858921818E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124625 -0.000125332 -0.000412061 2 6 -0.000046427 0.000041881 0.000019228 3 6 -0.000485752 0.000160646 0.000538758 4 6 -0.000727638 0.000133121 0.000591192 5 6 -0.000673500 -0.000065647 0.000369096 6 6 -0.000197275 -0.000166360 -0.000178897 7 1 0.000047784 -0.000012018 -0.000072658 8 1 0.000014579 0.000008719 -0.000006613 9 1 -0.000081718 -0.000012263 0.000050481 10 1 -0.000004929 -0.000025592 -0.000036456 11 6 -0.001160984 0.000260025 0.001106209 12 1 -0.000086927 0.000030157 0.000075055 13 1 -0.000135561 0.000004463 0.000148894 14 6 -0.000810348 0.000299198 0.001211593 15 1 -0.000068511 0.000042725 0.000078107 16 1 -0.000069120 0.000030486 0.000135055 17 8 0.001704536 0.000215897 -0.001386302 18 16 0.002516265 0.000305030 -0.001954935 19 8 0.000140904 -0.001125136 -0.000275746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516265 RMS 0.000646079 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 = 0.005244941 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50045 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758545 -1.154658 -0.469250 2 6 0 -1.623145 -1.556055 0.136051 3 6 0 -0.671149 -0.599170 0.723007 4 6 0 -0.998151 0.843018 0.597250 5 6 0 -2.243912 1.196419 -0.100413 6 6 0 -3.076611 0.261125 -0.597737 7 1 0 -3.471828 -1.866433 -0.883764 8 1 0 -1.373028 -2.612182 0.233742 9 1 0 -2.460726 2.261212 -0.195759 10 1 0 -4.000870 0.523740 -1.108634 11 6 0 -0.188862 1.815708 1.056678 12 1 0 0.738571 1.637324 1.582602 13 1 0 -0.393374 2.868934 0.919839 14 6 0 0.452595 -1.043845 1.319795 15 1 0 1.138059 -0.414448 1.870078 16 1 0 0.709552 -2.091151 1.393058 17 8 0 1.577337 1.189430 -0.699956 18 16 0 2.051612 -0.146624 -0.685625 19 8 0 3.229444 -0.737540 -0.169364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 1.089595 2.134007 3.468641 3.956463 3.391531 8 H 2.130313 1.089728 2.187289 3.494435 3.921166 9 H 3.439717 3.922137 3.496927 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134458 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 4.922914 4.227042 2.779950 2.148964 3.452846 13 H 4.869588 4.659097 3.484773 2.138728 2.694941 14 C 3.677551 2.443830 1.347847 2.487365 3.782449 15 H 4.604768 3.454615 2.150146 2.786522 4.232665 16 H 4.046345 2.703307 2.140400 3.486962 4.664925 17 O 4.934354 4.298800 3.206181 2.904459 3.868002 18 S 4.919407 4.020632 3.098785 3.453435 4.538475 19 O 6.009986 4.930605 4.003760 4.578036 5.805392 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491971 0.000000 9 H 2.131020 4.305012 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 C 3.673270 5.301070 4.656789 2.632193 4.570466 12 H 4.604717 6.007224 4.933212 3.713126 5.562834 13 H 4.037755 5.929044 5.610087 2.426485 4.756959 14 C 4.223171 4.575305 2.640472 4.659156 5.309231 15 H 4.930513 5.562640 3.716610 4.937417 6.013444 16 H 4.881752 4.766378 2.439801 5.614095 5.940050 17 O 4.746728 5.904756 4.901908 4.208192 5.632633 18 S 5.145158 5.788384 4.318839 5.137979 6.104168 19 O 6.398997 6.833140 4.985933 6.432048 7.399358 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.081589 1.799283 0.000000 14 C 2.942403 2.709154 4.023116 0.000000 15 H 2.719546 2.109977 3.745509 1.081117 0.000000 16 H 4.022915 3.733402 5.103217 1.080854 1.795132 17 O 2.568548 2.472693 3.054205 3.214336 3.061122 18 S 3.450519 3.170395 4.201078 2.717273 2.727257 19 O 4.439264 3.861840 5.226646 3.165803 2.938980 16 17 18 19 16 H 0.000000 17 O 3.986975 0.000000 18 S 3.146940 1.417809 0.000000 19 O 3.259337 2.593106 1.415272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257503 0.6449041 0.5674508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832128656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967602365074E-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 0.000124176 -0.000118252 -0.000383192 2 6 -0.000037219 0.000043785 0.000019461 3 6 -0.000456074 0.000157060 0.000499408 4 6 -0.000689778 0.000124669 0.000552041 5 6 -0.000645211 -0.000067697 0.000353846 6 6 -0.000190099 -0.000159886 -0.000155631 7 1 0.000046878 -0.000010652 -0.000067341 8 1 0.000014755 0.000008974 -0.000005766 9 1 -0.000078682 -0.000012998 0.000049025 10 1 -0.000005507 -0.000024598 -0.000032105 11 6 -0.001069267 0.000241859 0.000986361 12 1 -0.000081997 0.000028691 0.000071945 13 1 -0.000122425 0.000005452 0.000128208 14 6 -0.000724127 0.000297885 0.001071323 15 1 -0.000063702 0.000040895 0.000073504 16 1 -0.000059293 0.000029903 0.000116948 17 8 0.001613505 0.000212810 -0.001236033 18 16 0.002314237 0.000257237 -0.001778840 19 8 0.000109829 -0.001055138 -0.000263160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314237 RMS 0.000593442 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 = 0.005230964 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76975 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757154 -1.156023 -0.473419 2 6 0 -1.623560 -1.555643 0.136211 3 6 0 -0.675918 -0.597460 0.728516 4 6 0 -1.005584 0.844576 0.603338 5 6 0 -2.250999 1.195787 -0.096495 6 6 0 -3.078847 0.259309 -0.599442 7 1 0 -3.466541 -1.868672 -0.893012 8 1 0 -1.371084 -2.611308 0.232933 9 1 0 -2.471036 2.260134 -0.189264 10 1 0 -4.002113 0.520417 -1.112938 11 6 0 -0.200626 1.818230 1.067341 12 1 0 0.728262 1.640658 1.590882 13 1 0 -0.409200 2.871250 0.935769 14 6 0 0.444722 -1.040512 1.331357 15 1 0 1.130357 -0.408701 1.878400 16 1 0 0.702481 -2.087353 1.407418 17 8 0 1.590716 1.191075 -0.709873 18 16 0 2.060849 -0.145453 -0.692897 19 8 0 3.230598 -0.746410 -0.171398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 1.089567 2.133978 3.468848 3.956904 3.391591 8 H 2.130253 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922283 3.497229 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 4.922488 4.226521 2.779311 2.148304 3.452702 13 H 4.870075 4.659544 3.485118 2.138596 2.695361 14 C 3.677305 2.443671 1.347422 2.487359 3.782421 15 H 4.604594 3.454673 2.149533 2.785450 4.231804 16 H 4.046480 2.703544 2.140251 3.487153 4.665170 17 O 4.946590 4.311832 3.225748 2.930078 3.890376 18 S 4.927735 4.031244 3.116828 3.473240 4.554849 19 O 6.009341 4.930754 4.011596 4.590936 5.815982 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 C 3.673222 5.301173 4.656933 2.632318 4.570476 12 H 4.604316 6.006788 4.932595 3.713244 5.562557 13 H 4.038084 5.929472 5.610495 2.427000 4.757378 14 C 4.222921 4.575111 2.640282 4.659205 5.308995 15 H 4.929842 5.562707 3.717022 4.936390 6.012788 16 H 4.881881 4.766607 2.440003 5.614379 5.940191 17 O 4.762899 5.913666 4.911136 4.232228 5.647299 18 S 5.156457 5.793235 4.326172 5.155432 6.113864 19 O 6.403421 6.828754 4.981647 6.445794 7.402937 11 12 13 14 15 11 C 0.000000 12 H 1.080953 0.000000 13 H 1.081511 1.799265 0.000000 14 C 2.942547 2.708582 4.023376 0.000000 15 H 2.718189 2.108131 3.743911 1.080989 0.000000 16 H 4.023038 3.732611 5.103532 1.080787 1.795209 17 O 2.600139 2.497884 3.087198 3.234177 3.077397 18 S 3.474012 3.190866 4.225423 2.740548 2.747123 19 O 4.459278 3.881419 5.249898 3.178974 2.954104 16 17 18 19 16 H 0.000000 17 O 4.002496 0.000000 18 S 3.166617 1.416905 0.000000 19 O 3.268358 2.594806 1.414718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144814 0.6413893 0.5654541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072479224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995839450417E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120655 -0.000111214 -0.000351897 2 6 -0.000027729 0.000045021 0.000017225 3 6 -0.000424919 0.000152558 0.000458867 4 6 -0.000650735 0.000117192 0.000512437 5 6 -0.000614456 -0.000068848 0.000334727 6 6 -0.000183598 -0.000153327 -0.000132966 7 1 0.000045290 -0.000009407 -0.000061597 8 1 0.000014974 0.000009177 -0.000005393 9 1 -0.000075153 -0.000013563 0.000046729 10 1 -0.000006108 -0.000023608 -0.000027952 11 6 -0.000988917 0.000226619 0.000883828 12 1 -0.000077534 0.000027495 0.000068626 13 1 -0.000111452 0.000006106 0.000111266 14 6 -0.000647729 0.000292193 0.000948133 15 1 -0.000059201 0.000038835 0.000068924 16 1 -0.000050892 0.000029004 0.000101330 17 8 0.001528970 0.000208203 -0.001103309 18 16 0.002127003 0.000214513 -0.001619095 19 8 0.000081531 -0.000986948 -0.000249885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127003 RMS 0.000545479 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 = 0.005308681 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03904 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755708 -1.157416 -0.477564 2 6 0 -1.623882 -1.555184 0.136355 3 6 0 -0.680738 -0.595645 0.734004 4 6 0 -1.013206 0.846152 0.609464 5 6 0 -2.258297 1.195098 -0.092475 6 6 0 -3.081212 0.257401 -0.601030 7 1 0 -3.461096 -1.870982 -0.902240 8 1 0 -1.368936 -2.610357 0.232077 9 1 0 -2.481709 2.258958 -0.182582 10 1 0 -4.003544 0.516946 -1.117028 11 6 0 -0.212463 1.820828 1.077766 12 1 0 0.717581 1.644196 1.599503 13 1 0 -0.424912 2.873578 0.950908 14 6 0 0.437070 -1.036975 1.342502 15 1 0 1.122528 -0.402851 1.886869 16 1 0 0.695865 -2.083321 1.420971 17 8 0 1.604498 1.192844 -0.719511 18 16 0 2.070064 -0.144373 -0.700109 19 8 0 3.231617 -0.755451 -0.173476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957301 3.391650 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922406 3.497483 2.186289 1.090794 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 4.922090 4.226024 2.778717 2.147714 3.452583 13 H 4.870529 4.659932 3.485399 2.138488 2.695783 14 C 3.677089 2.443534 1.347047 2.487330 3.782369 15 H 4.604414 3.454698 2.148961 2.784444 4.230983 16 H 4.046615 2.703774 2.140126 3.487303 4.665364 17 O 4.959199 4.325113 3.245566 2.956136 3.913357 18 S 4.935976 4.041695 3.134842 3.493233 4.571446 19 O 6.008503 4.930663 4.019400 4.603982 5.826694 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492083 0.000000 9 H 2.130901 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 C 3.673198 5.301274 4.657040 2.632473 4.570506 12 H 4.603952 6.006374 4.932000 3.713383 5.562307 13 H 4.038419 5.929875 5.610833 2.427544 4.757802 14 C 4.222681 4.574946 2.640120 4.659219 5.308767 15 H 4.929199 5.562746 3.717366 4.935420 6.012157 16 H 4.881985 4.766835 2.440213 5.614601 5.940309 17 O 4.779641 5.922893 4.920485 4.256991 5.662596 18 S 5.167870 5.797910 4.333217 5.173246 6.123715 19 O 6.407846 6.824068 4.976971 6.459786 7.406541 11 12 13 14 15 11 C 0.000000 12 H 1.080921 0.000000 13 H 1.081439 1.799263 0.000000 14 C 2.942621 2.708027 4.023529 0.000000 15 H 2.716909 2.106409 3.742403 1.080879 0.000000 16 H 4.023087 3.731853 5.103719 1.080728 1.795294 17 O 2.631713 2.523522 3.119882 3.253748 3.093825 18 S 3.497540 3.211916 4.249564 2.763271 2.767144 19 O 4.479343 3.901556 5.272978 3.191698 2.969445 16 17 18 19 16 H 0.000000 17 O 4.017529 0.000000 18 S 3.185424 1.416079 0.000000 19 O 3.276513 2.596445 1.414201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034849 0.6378887 0.5634310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345027820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181098403E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114876 -0.000104384 -0.000319782 2 6 -0.000018386 0.000045675 0.000013491 3 6 -0.000393559 0.000147418 0.000418774 4 6 -0.000611636 0.000110492 0.000473526 5 6 -0.000582187 -0.000069176 0.000313092 6 6 -0.000177667 -0.000146877 -0.000111589 7 1 0.000043197 -0.000008313 -0.000055738 8 1 0.000015203 0.000009343 -0.000005352 9 1 -0.000071294 -0.000013933 0.000043851 10 1 -0.000006713 -0.000022639 -0.000024066 11 6 -0.000918149 0.000213006 0.000796483 12 1 -0.000073497 0.000026394 0.000065331 13 1 -0.000102185 0.000006439 0.000097416 14 6 -0.000580498 0.000283794 0.000840697 15 1 -0.000055067 0.000036683 0.000064479 16 1 -0.000043755 0.000027955 0.000087983 17 8 0.001449965 0.000202377 -0.000986845 18 16 0.001955615 0.000177518 -0.001475391 19 8 0.000055736 -0.000921774 -0.000236360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955615 RMS 0.000502057 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 = 0.005448695 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30834 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754233 -1.158834 -0.481639 2 6 0 -1.624101 -1.554679 0.136462 3 6 0 -0.685575 -0.593733 0.739429 4 6 0 -1.020984 0.847747 0.615592 5 6 0 -2.265770 1.194356 -0.088400 6 6 0 -3.083707 0.255404 -0.602485 7 1 0 -3.455553 -1.873357 -0.911347 8 1 0 -1.366572 -2.609329 0.231133 9 1 0 -2.492669 2.257690 -0.175816 10 1 0 -4.005174 0.513332 -1.120870 11 6 0 -0.224396 1.823503 1.088001 12 1 0 0.706535 1.647932 1.608461 13 1 0 -0.440583 2.875927 0.965393 14 6 0 0.429629 -1.033259 1.353252 15 1 0 1.114588 -0.396914 1.895463 16 1 0 0.689674 -2.079084 1.433772 17 8 0 1.618675 1.194732 -0.728883 18 16 0 2.079247 -0.143380 -0.707259 19 8 0 3.232488 -0.764641 -0.175588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957660 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921565 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963084 3.468793 2.134318 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 4.921724 4.225560 2.778174 2.147185 3.452487 13 H 4.870952 4.660269 3.485631 2.138397 2.696195 14 C 3.676897 2.443412 1.346716 2.487288 3.782302 15 H 4.604227 3.454695 2.148427 2.783508 4.230210 16 H 4.046746 2.703991 2.140021 3.487421 4.665519 17 O 4.972196 4.338626 3.265596 2.982585 3.936894 18 S 4.944146 4.051964 3.152771 3.513360 4.588212 19 O 6.007486 4.930313 4.027119 4.617119 5.837475 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492138 0.000000 9 H 2.130849 4.305078 5.012142 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 C 3.673192 5.301371 4.657122 2.632644 4.570551 12 H 4.603624 6.005987 4.931438 3.713537 5.562082 13 H 4.038748 5.930252 5.611117 2.428092 4.758220 14 C 4.222451 4.574802 2.639979 4.659208 5.308550 15 H 4.928585 5.562755 3.717651 4.934513 6.011553 16 H 4.882068 4.767054 2.440419 5.614774 5.940405 17 O 4.796948 5.932475 4.929931 4.282396 5.678524 18 S 5.179392 5.802455 4.339949 5.191337 6.133720 19 O 6.412259 6.819126 4.971886 6.473941 7.410163 11 12 13 14 15 11 C 0.000000 12 H 1.080896 0.000000 13 H 1.081373 1.799274 0.000000 14 C 2.942651 2.707507 4.023610 0.000000 15 H 2.715718 2.104822 3.741000 1.080784 0.000000 16 H 4.023092 3.731146 5.103822 1.080675 1.795385 17 O 2.663330 2.549620 3.152385 3.273081 3.110407 18 S 3.521130 3.233527 4.273584 2.785467 2.787293 19 O 4.499466 3.922216 5.295945 3.203986 2.984958 16 17 18 19 16 H 0.000000 17 O 4.032121 0.000000 18 S 3.203417 1.415323 0.000000 19 O 3.283855 2.598013 1.413720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927546 0.6344063 0.5613840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650803954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574099926E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107612 -0.000097842 -0.000288160 2 6 -0.000009570 0.000045832 0.000009152 3 6 -0.000363028 0.000141815 0.000380441 4 6 -0.000573324 0.000104389 0.000436255 5 6 -0.000549207 -0.000068792 0.000290148 6 6 -0.000172050 -0.000140652 -0.000092042 7 1 0.000040776 -0.000007373 -0.000050019 8 1 0.000015390 0.000009479 -0.000005495 9 1 -0.000067244 -0.000014102 0.000040620 10 1 -0.000007266 -0.000021697 -0.000020532 11 6 -0.000855299 0.000200230 0.000722012 12 1 -0.000069838 0.000025297 0.000062164 13 1 -0.000094235 0.000006498 0.000086049 14 6 -0.000521555 0.000273748 0.000747396 15 1 -0.000051311 0.000034521 0.000060232 16 1 -0.000037717 0.000026851 0.000076637 17 8 0.001375710 0.000195603 -0.000884989 18 16 0.001799985 0.000146372 -0.001346917 19 8 0.000032170 -0.000860177 -0.000222950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799985 RMS 0.000462890 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 = 0.005632722 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57764 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752749 -1.160277 -0.485606 2 6 0 -1.624211 -1.554130 0.136519 3 6 0 -0.690405 -0.591734 0.744763 4 6 0 -1.028887 0.849357 0.621696 5 6 0 -2.273379 1.193562 -0.084315 6 6 0 -3.086331 0.253326 -0.603796 7 1 0 -3.449965 -1.875790 -0.920251 8 1 0 -1.363986 -2.608227 0.230076 9 1 0 -2.503847 2.256332 -0.169058 10 1 0 -4.007004 0.509583 -1.124449 11 6 0 -0.236438 1.826248 1.098087 12 1 0 0.695132 1.651851 1.617757 13 1 0 -0.456264 2.878299 0.979343 14 6 0 0.422389 -1.029387 1.363631 15 1 0 1.106553 -0.390904 1.904166 16 1 0 0.683877 -2.074669 1.445881 17 8 0 1.633236 1.196732 -0.738005 18 16 0 2.088390 -0.142467 -0.714350 19 8 0 3.233200 -0.773962 -0.177722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 1.089489 2.133918 3.469329 3.957985 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921662 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134282 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 4.921390 4.225131 2.777680 2.146712 3.452410 13 H 4.871346 4.660567 3.485825 2.138320 2.696594 14 C 3.676725 2.443303 1.346421 2.487237 3.782223 15 H 4.604037 3.454670 2.147931 2.782639 4.229484 16 H 4.046869 2.704193 2.139934 3.487516 4.665640 17 O 4.985585 4.352355 3.285806 3.009378 3.960930 18 S 4.952261 4.062042 3.170577 3.533575 4.605101 19 O 6.006297 4.929690 4.034707 4.630293 5.848272 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492192 0.000000 9 H 2.130803 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 C 3.673198 5.301465 4.657185 2.632826 4.570606 12 H 4.603329 6.005628 4.930912 3.713700 5.561883 13 H 4.039068 5.930604 5.611357 2.428634 4.758625 14 C 4.222231 4.574674 2.639852 4.659177 5.308341 15 H 4.928000 5.562740 3.717884 4.933670 6.010977 16 H 4.882131 4.767262 2.440617 5.614907 5.940481 17 O 4.814805 5.942435 4.939457 4.308353 5.695070 18 S 5.191013 5.806908 4.346357 5.209628 6.143873 19 O 6.416645 6.813961 4.966381 6.488178 7.413793 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 H 1.081312 1.799294 0.000000 14 C 2.942654 2.707029 4.023644 0.000000 15 H 2.714618 2.103365 3.739703 1.080703 0.000000 16 H 4.023070 3.730499 5.103868 1.080628 1.795479 17 O 2.695033 2.576196 3.184801 3.292207 3.127147 18 S 3.544798 3.255683 4.297544 2.807168 2.807553 19 O 4.519642 3.943362 5.318829 3.215847 3.000603 16 17 18 19 16 H 0.000000 17 O 4.046320 0.000000 18 S 3.220662 1.414630 0.000000 19 O 3.290437 2.599507 1.413274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822820 0.6309456 0.5593162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990968040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783321932E-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 0.000099600 -0.000091645 -0.000258016 2 6 -0.000001655 0.000045557 0.000004970 3 6 -0.000334024 0.000135865 0.000344767 4 6 -0.000536371 0.000098711 0.000401288 5 6 -0.000516196 -0.000067827 0.000266912 6 6 -0.000166427 -0.000134660 -0.000074764 7 1 0.000038182 -0.000006573 -0.000044611 8 1 0.000015485 0.000009590 -0.000005691 9 1 -0.000063126 -0.000014084 0.000037241 10 1 -0.000007720 -0.000020779 -0.000017398 11 6 -0.000798900 0.000187873 0.000658166 12 1 -0.000066486 0.000024154 0.000059132 13 1 -0.000087301 0.000006339 0.000076642 14 6 -0.000469995 0.000262691 0.000666593 15 1 -0.000047914 0.000032391 0.000056214 16 1 -0.000032622 0.000025732 0.000067021 17 8 0.001305541 0.000188138 -0.000795918 18 16 0.001659369 0.000120807 -0.001232600 19 8 0.000010559 -0.000802281 -0.000209947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659369 RMS 0.000427613 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 = 0.005848684 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84694 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751272 -1.161741 -0.489439 2 6 0 -1.624215 -1.553540 0.136521 3 6 0 -0.695211 -0.589657 0.749989 4 6 0 -1.036889 0.850980 0.627755 5 6 0 -2.281090 1.192719 -0.080255 6 6 0 -3.089076 0.251170 -0.604964 7 1 0 -3.444373 -1.878276 -0.928897 8 1 0 -1.361182 -2.607054 0.228896 9 1 0 -2.515177 2.254891 -0.162380 10 1 0 -4.009027 0.505707 -1.127762 11 6 0 -0.248593 1.829053 1.108060 12 1 0 0.683386 1.655930 1.627392 13 1 0 -0.471983 2.880688 0.992855 14 6 0 0.415334 -1.025379 1.373667 15 1 0 1.098434 -0.384832 1.912966 16 1 0 0.678442 -2.070097 1.457362 17 8 0 1.648161 1.198837 -0.746891 18 16 0 2.097491 -0.141623 -0.721389 19 8 0 3.233738 -0.783395 -0.179869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089775 2.187452 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090757 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 4.921089 4.224738 2.777233 2.146290 3.452353 13 H 4.871713 4.660829 3.485988 2.138254 2.696975 14 C 3.676569 2.443204 1.346157 2.487180 3.782137 15 H 4.603843 3.454627 2.147471 2.781834 4.228804 16 H 4.046985 2.704382 2.139860 3.487593 4.665734 17 O 4.999363 4.366285 3.306169 3.036470 3.985406 18 S 4.960338 4.071930 3.188240 3.553842 4.622067 19 O 6.004942 4.928786 4.042129 4.643457 5.859035 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492245 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457999 4.305913 2.494633 0.000000 11 C 3.673215 5.301556 4.657234 2.633014 4.570669 12 H 4.603067 6.005298 4.930424 3.713871 5.561710 13 H 4.039377 5.930933 5.611562 2.429162 4.759016 14 C 4.222020 4.574557 2.639736 4.659132 5.308140 15 H 4.927444 5.562702 3.718074 4.932888 6.010428 16 H 4.882178 4.767456 2.440803 5.615006 5.940539 17 O 4.833181 5.952786 4.949052 4.334776 5.712204 18 S 5.202723 5.811306 4.352449 5.228047 6.154165 19 O 6.420982 6.808596 4.960455 6.502423 7.417408 11 12 13 14 15 11 C 0.000000 12 H 1.080861 0.000000 13 H 1.081255 1.799319 0.000000 14 C 2.942640 2.706593 4.023645 0.000000 15 H 2.713603 2.102029 3.738507 1.080633 0.000000 16 H 4.023031 3.729908 5.103873 1.080586 1.795574 17 O 2.726846 2.603256 3.217197 3.311158 3.144049 18 S 3.568551 3.278363 4.321481 2.828417 2.827913 19 O 4.539854 3.964946 5.341644 3.227295 3.016344 16 17 18 19 16 H 0.000000 17 O 4.060175 0.000000 18 S 3.237232 1.413995 0.000000 19 O 3.296312 2.600925 1.412860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720561 0.6275095 0.5572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366725822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826962236E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091429 -0.000085820 -0.000230003 2 6 0.000005070 0.000044903 0.000001488 3 6 -0.000307023 0.000129646 0.000312337 4 6 -0.000501126 0.000093326 0.000368992 5 6 -0.000483701 -0.000066431 0.000244164 6 6 -0.000160500 -0.000128850 -0.000060001 7 1 0.000035553 -0.000005890 -0.000039623 8 1 0.000015452 0.000009665 -0.000005839 9 1 -0.000059036 -0.000013909 0.000033870 10 1 -0.000008026 -0.000019880 -0.000014697 11 6 -0.000747680 0.000175737 0.000602907 12 1 -0.000063375 0.000022954 0.000056200 13 1 -0.000081147 0.000006021 0.000068759 14 6 -0.000424924 0.000251000 0.000596743 15 1 -0.000044845 0.000030306 0.000052436 16 1 -0.000028332 0.000024617 0.000058881 17 8 0.001238915 0.000180218 -0.000717802 18 16 0.001532612 0.000100335 -0.001131242 19 8 -0.000009316 -0.000747948 -0.000197570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532612 RMS 0.000395823 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 = 0.006096286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11624 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749815 -1.163226 -0.493122 2 6 0 -1.624117 -1.552914 0.136473 3 6 0 -0.699980 -0.587514 0.755102 4 6 0 -1.044967 0.852611 0.633758 5 6 0 -2.288871 1.191831 -0.076248 6 6 0 -3.091929 0.248944 -0.605994 7 1 0 -3.438807 -1.880807 -0.937250 8 1 0 -1.358175 -2.605816 0.227602 9 1 0 -2.526601 2.253373 -0.155840 10 1 0 -4.011227 0.501716 -1.130826 11 6 0 -0.260857 1.831904 1.117947 12 1 0 0.671316 1.660140 1.637354 13 1 0 -0.487755 2.883087 1.006003 14 6 0 0.408451 -1.021258 1.383393 15 1 0 1.090242 -0.378712 1.921851 16 1 0 0.673335 -2.065392 1.468279 17 8 0 1.663428 1.201042 -0.755554 18 16 0 2.106549 -0.140836 -0.728386 19 8 0 3.234092 -0.792923 -0.182024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958549 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469233 2.134221 11 C 4.214411 3.778726 2.485572 1.344724 2.438983 12 H 4.920819 4.224379 2.776828 2.145912 3.452312 13 H 4.872056 4.661063 3.486124 2.138196 2.697338 14 C 3.676426 2.443112 1.345921 2.487119 3.782045 15 H 4.603650 3.454572 2.147044 2.781089 4.228169 16 H 4.047092 2.704556 2.139799 3.487654 4.665805 17 O 5.013516 4.380404 3.326666 3.063821 4.010263 18 S 4.968389 4.081643 3.205754 3.574133 4.639073 19 O 6.003419 4.927598 4.049360 4.656569 5.869716 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130721 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 C 3.673242 5.301644 4.657272 2.633205 4.570739 12 H 4.602837 6.004999 4.929971 3.714047 5.561563 13 H 4.039674 5.931242 5.611737 2.429673 4.759393 14 C 4.221817 4.574451 2.639629 4.659075 5.307947 15 H 4.926917 5.562646 3.718227 4.932163 6.009906 16 H 4.882210 4.767636 2.440977 5.615077 5.940582 17 O 4.852039 5.963523 4.958714 4.361582 5.729886 18 S 5.214507 5.815677 4.358251 5.246534 6.164577 19 O 6.425246 6.803046 4.954118 6.516609 7.420981 11 12 13 14 15 11 C 0.000000 12 H 1.080849 0.000000 13 H 1.081202 1.799347 0.000000 14 C 2.942613 2.706195 4.023620 0.000000 15 H 2.712666 2.100799 3.737404 1.080574 0.000000 16 H 4.022980 3.729368 5.103849 1.080549 1.795669 17 O 2.758780 2.630792 3.249607 3.329966 3.161117 18 S 3.592389 3.301535 4.345415 2.849261 2.848372 19 O 4.560078 3.986913 5.364383 3.238350 3.032154 16 17 18 19 16 H 0.000000 17 O 4.073734 0.000000 18 S 3.253207 1.413411 0.000000 19 O 3.301538 2.602272 1.412474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620628 0.6241005 0.5551323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779173240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721042618E-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 0.000083529 -0.000080363 -0.000204483 2 6 0.000010463 0.000043917 -0.000000966 3 6 -0.000282272 0.000123204 0.000283402 4 6 -0.000467775 0.000088108 0.000339515 5 6 -0.000452102 -0.000064737 0.000222425 6 6 -0.000154067 -0.000123167 -0.000047812 7 1 0.000032990 -0.000005299 -0.000035112 8 1 0.000015265 0.000009698 -0.000005871 9 1 -0.000055046 -0.000013612 0.000030622 10 1 -0.000008157 -0.000018991 -0.000012429 11 6 -0.000700587 0.000163770 0.000554458 12 1 -0.000060437 0.000021699 0.000053323 13 1 -0.000075587 0.000005593 0.000062049 14 6 -0.000385556 0.000238887 0.000536456 15 1 -0.000042070 0.000028273 0.000048909 16 1 -0.000024732 0.000023508 0.000051994 17 8 0.001175382 0.000172048 -0.000648881 18 16 0.001418411 0.000084362 -0.001041609 19 8 -0.000027653 -0.000696899 -0.000185991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418411 RMS 0.000367116 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 = 0.006377561 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38555 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748382 -1.164729 -0.496649 2 6 0 -1.623928 -1.552257 0.136388 3 6 0 -0.704710 -0.585316 0.760108 4 6 0 -1.053103 0.854243 0.639700 5 6 0 -2.296693 1.190899 -0.072315 6 6 0 -3.094874 0.246654 -0.606903 7 1 0 -3.433287 -1.883379 -0.945295 8 1 0 -1.354989 -2.604517 0.226216 9 1 0 -2.538070 2.251785 -0.149478 10 1 0 -4.013577 0.497621 -1.133668 11 6 0 -0.273220 1.834787 1.127764 12 1 0 0.658951 1.664455 1.647626 13 1 0 -0.503577 2.885484 1.018838 14 6 0 0.401721 -1.017043 1.392842 15 1 0 1.081982 -0.372560 1.930819 16 1 0 0.668520 -2.060577 1.478696 17 8 0 1.679011 1.203340 -0.764002 18 16 0 2.115564 -0.140092 -0.735353 19 8 0 3.234248 -0.802531 -0.184180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921876 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 C 4.214527 3.778797 2.485610 1.344578 2.439103 12 H 4.920581 4.224052 2.776460 2.145574 3.452287 13 H 4.872378 4.661271 3.486237 2.138145 2.697684 14 C 3.676294 2.443028 1.345708 2.487056 3.781949 15 H 4.603457 3.454507 2.146648 2.780399 4.227575 16 H 4.047191 2.704718 2.139748 3.487703 4.665857 17 O 5.028025 4.394703 3.347286 3.091390 4.035444 18 S 4.976428 4.091203 3.223131 3.594430 4.656090 19 O 6.001723 4.926127 4.056384 4.669588 5.880271 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012434 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 C 3.673277 5.301731 4.657299 2.633397 4.570816 12 H 4.602637 6.004730 4.929552 3.714228 5.561440 13 H 4.039960 5.931532 5.611886 2.430165 4.759756 14 C 4.221621 4.574353 2.639531 4.659009 5.307760 15 H 4.926416 5.562576 3.718351 4.931490 6.009410 16 H 4.882230 4.767804 2.441140 5.615126 5.940610 17 O 4.871335 5.974637 4.968447 4.388695 5.748065 18 S 5.226350 5.820040 4.363799 5.265040 6.175087 19 O 6.429406 6.797319 4.947390 6.530674 7.424479 11 12 13 14 15 11 C 0.000000 12 H 1.080839 0.000000 13 H 1.081153 1.799377 0.000000 14 C 2.942575 2.705830 4.023576 0.000000 15 H 2.711798 2.099662 3.736382 1.080524 0.000000 16 H 4.022920 3.728873 5.103802 1.080516 1.795764 17 O 2.790825 2.658778 3.282045 3.348663 3.178358 18 S 3.616303 3.325162 4.369348 2.869759 2.868938 19 O 4.580281 4.009200 5.387025 3.249034 3.048006 16 17 18 19 16 H 0.000000 17 O 4.087045 0.000000 18 S 3.268672 1.412873 0.000000 19 O 3.306175 2.603550 1.412116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522854 0.6207205 0.5530234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229204452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479512586E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076193 -0.000075268 -0.000181584 2 6 0.000014462 0.000042634 -0.000002265 3 6 -0.000259829 0.000116559 0.000257986 4 6 -0.000436365 0.000082985 0.000312790 5 6 -0.000421678 -0.000062870 0.000202018 6 6 -0.000147009 -0.000117544 -0.000038094 7 1 0.000030561 -0.000004773 -0.000031084 8 1 0.000014917 0.000009677 -0.000005754 9 1 -0.000051202 -0.000013227 0.000027564 10 1 -0.000008103 -0.000018105 -0.000010576 11 6 -0.000656760 0.000151980 0.000511328 12 1 -0.000057611 0.000020401 0.000050452 13 1 -0.000070481 0.000005102 0.000056232 14 6 -0.000351208 0.000226484 0.000484522 15 1 -0.000039558 0.000026291 0.000045638 16 1 -0.000021724 0.000022407 0.000046182 17 8 0.001114566 0.000163791 -0.000587546 18 16 0.001315440 0.000072297 -0.000962472 19 8 -0.000044610 -0.000648822 -0.000175336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315440 RMS 0.000341107 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 = 0.006703356 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65485 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746977 -1.166248 -0.500019 2 6 0 -1.623662 -1.551573 0.136281 3 6 0 -0.709402 -0.583077 0.765020 4 6 0 -1.061281 0.855869 0.645581 5 6 0 -2.304531 1.189926 -0.068469 6 6 0 -3.097889 0.244306 -0.607709 7 1 0 -3.427822 -1.885983 -0.953033 8 1 0 -1.351652 -2.603167 0.224770 9 1 0 -2.549544 2.250131 -0.143319 10 1 0 -4.016046 0.493434 -1.136325 11 6 0 -0.285666 1.837686 1.137518 12 1 0 0.646324 1.668845 1.658176 13 1 0 -0.519436 2.887868 1.031394 14 6 0 0.395123 -1.012756 1.402056 15 1 0 1.073658 -0.366390 1.939868 16 1 0 0.663957 -2.055673 1.488685 17 8 0 1.694882 1.205729 -0.772239 18 16 0 2.124542 -0.139375 -0.742309 19 8 0 3.234193 -0.812202 -0.186336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959019 3.391969 8 H 2.130020 1.089802 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 4.920371 4.223753 2.776125 2.145272 3.452276 13 H 4.872681 4.661457 3.486331 2.138099 2.698012 14 C 3.676172 2.442950 1.345516 2.486991 3.781849 15 H 4.603268 3.454435 2.146281 2.779759 4.227020 16 H 4.047281 2.704868 2.139706 3.487742 4.665893 17 O 5.042866 4.409179 3.368023 3.119143 4.060893 18 S 4.984463 4.100641 3.240393 3.614722 4.673092 19 O 5.999845 4.924379 4.063190 4.682482 5.890659 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494529 0.000000 11 C 3.673320 5.301816 4.657318 2.633590 4.570898 12 H 4.602464 6.004488 4.929163 3.714411 5.561342 13 H 4.040235 5.931805 5.612013 2.430637 4.760105 14 C 4.221433 4.574263 2.639439 4.658935 5.307579 15 H 4.925942 5.562496 3.718449 4.930866 6.008939 16 H 4.882239 4.767959 2.441293 5.615155 5.940627 17 O 4.891019 5.986106 4.978262 4.416047 5.766682 18 S 5.238236 5.824413 4.369146 5.283522 6.185670 19 O 6.433431 6.791412 4.940298 6.544566 7.427862 11 12 13 14 15 11 C 0.000000 12 H 1.080831 0.000000 13 H 1.081108 1.799408 0.000000 14 C 2.942528 2.705491 4.023515 0.000000 15 H 2.710992 2.098606 3.735434 1.080482 0.000000 16 H 4.022852 3.728414 5.103737 1.080487 1.795856 17 O 2.822961 2.687167 3.314497 3.367285 3.195779 18 S 3.640277 3.349196 4.393273 2.889980 2.889631 19 O 4.600423 4.031734 5.409539 3.259376 3.063887 16 17 18 19 16 H 0.000000 17 O 4.100162 0.000000 18 S 3.283723 1.412377 0.000000 19 O 3.310291 2.604766 1.411781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427054 0.6173709 0.5509078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717424540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114429600E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069565 -0.000070520 -0.000161257 2 6 0.000017120 0.000041081 -0.000002428 3 6 -0.000239658 0.000109742 0.000235929 4 6 -0.000406854 0.000077878 0.000288621 5 6 -0.000392575 -0.000060926 0.000183086 6 6 -0.000139330 -0.000111934 -0.000030630 7 1 0.000028312 -0.000004293 -0.000027523 8 1 0.000014421 0.000009594 -0.000005483 9 1 -0.000047531 -0.000012789 0.000024737 10 1 -0.000007874 -0.000017218 -0.000009094 11 6 -0.000615511 0.000140426 0.000472305 12 1 -0.000054847 0.000019083 0.000047550 13 1 -0.000065728 0.000004579 0.000051102 14 6 -0.000321305 0.000213876 0.000439893 15 1 -0.000037282 0.000024365 0.000042628 16 1 -0.000019229 0.000021302 0.000041288 17 8 0.001056154 0.000155632 -0.000532390 18 16 0.001222485 0.000063522 -0.000892624 19 8 -0.000060334 -0.000603402 -0.000165711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222485 RMS 0.000317449 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 = 0.007083494 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92416 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745598 -1.167783 -0.503239 2 6 0 -1.623335 -1.550871 0.136174 3 6 0 -0.714061 -0.580810 0.769859 4 6 0 -1.069487 0.857481 0.651403 5 6 0 -2.312363 1.188913 -0.064720 6 6 0 -3.100954 0.241907 -0.608435 7 1 0 -3.422415 -1.888614 -0.960478 8 1 0 -1.348201 -2.601775 0.223302 9 1 0 -2.560987 2.248417 -0.137376 10 1 0 -4.018599 0.489168 -1.138841 11 6 0 -0.298173 1.840584 1.147207 12 1 0 0.633474 1.673282 1.668960 13 1 0 -0.535310 2.890227 1.043686 14 6 0 0.388632 -1.008418 1.411079 15 1 0 1.065267 -0.360222 1.949010 16 1 0 0.659601 -2.050705 1.498317 17 8 0 1.711017 1.208206 -0.780264 18 16 0 2.133488 -0.138669 -0.749271 19 8 0 3.233915 -0.821920 -0.188493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921973 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394807 3.963327 3.469566 2.134155 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 4.920186 4.223480 2.775818 2.145001 3.452277 13 H 4.872967 4.661623 3.486407 2.138057 2.698324 14 C 3.676059 2.442877 1.345341 2.486925 3.781748 15 H 4.603083 3.454359 2.145941 2.779165 4.226501 16 H 4.047365 2.705007 2.139671 3.487772 4.665917 17 O 5.058012 4.423830 3.388874 3.147044 4.086559 18 S 4.992503 4.109993 3.257573 3.635003 4.690061 19 O 5.997771 4.922362 4.069777 4.695219 5.900844 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 C 3.673368 5.301900 4.657328 2.633782 4.570986 12 H 4.602317 6.004272 4.928800 3.714595 5.561264 13 H 4.040500 5.932063 5.612121 2.431090 4.760443 14 C 4.221251 4.574178 2.639353 4.658856 5.307404 15 H 4.925493 5.562408 3.718528 4.930286 6.008492 16 H 4.882238 4.768103 2.441436 5.615170 5.940632 17 O 4.911041 5.997908 4.988177 4.443576 5.785680 18 S 5.250148 5.828805 4.374351 5.301952 6.196298 19 O 6.437285 6.785317 4.932873 6.558237 7.431088 11 12 13 14 15 11 C 0.000000 12 H 1.080825 0.000000 13 H 1.081065 1.799439 0.000000 14 C 2.942472 2.705174 4.023441 0.000000 15 H 2.710240 2.097620 3.734551 1.080446 0.000000 16 H 4.022778 3.727986 5.103657 1.080461 1.795946 17 O 2.855152 2.715897 3.346935 3.385870 3.213393 18 S 3.664293 3.373581 4.417170 2.910000 2.910481 19 O 4.620462 4.054437 5.431883 3.269411 3.079792 16 17 18 19 16 H 0.000000 17 O 4.113139 0.000000 18 S 3.298466 1.411919 0.000000 19 O 3.313960 2.605921 1.411469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333025 0.6140529 0.5487890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244110183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636195540E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063689 -0.000066090 -0.000143356 2 6 0.000018560 0.000039282 -0.000001567 3 6 -0.000221618 0.000102770 0.000216943 4 6 -0.000379145 0.000072753 0.000266727 5 6 -0.000364874 -0.000058969 0.000165647 6 6 -0.000131112 -0.000106336 -0.000025099 7 1 0.000026256 -0.000003841 -0.000024390 8 1 0.000013795 0.000009442 -0.000005070 9 1 -0.000044044 -0.000012322 0.000022151 10 1 -0.000007491 -0.000016329 -0.000007933 11 6 -0.000576309 0.000129179 0.000436425 12 1 -0.000052110 0.000017761 0.000044610 13 1 -0.000061245 0.000004053 0.000046490 14 6 -0.000295368 0.000201128 0.000401674 15 1 -0.000035223 0.000022495 0.000039891 16 1 -0.000017182 0.000020189 0.000037190 17 8 0.000999931 0.000147677 -0.000482225 18 16 0.001138410 0.000057557 -0.000830939 19 8 -0.000074919 -0.000560398 -0.000157169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138410 RMS 0.000295835 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 = 0.007537537 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19346 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744243 -1.169332 -0.506318 2 6 0 -1.622964 -1.550157 0.136089 3 6 0 -0.718699 -0.578529 0.774649 4 6 0 -1.077709 0.859070 0.657170 5 6 0 -2.320170 1.187860 -0.061073 6 6 0 -3.104046 0.239462 -0.609105 7 1 0 -3.417065 -1.891265 -0.967648 8 1 0 -1.344669 -2.600349 0.221855 9 1 0 -2.572372 2.246646 -0.131656 10 1 0 -4.021200 0.484836 -1.141259 11 6 0 -0.310716 1.843468 1.156821 12 1 0 0.620447 1.677740 1.679927 13 1 0 -0.551167 2.892550 1.055714 14 6 0 0.382218 -1.004052 1.419961 15 1 0 1.056800 -0.354075 1.958260 16 1 0 0.655406 -2.045697 1.507670 17 8 0 1.727389 1.210772 -0.788069 18 16 0 2.142409 -0.137955 -0.756263 19 8 0 3.233400 -0.831673 -0.190655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187504 3.496905 3.922012 9 H 3.440759 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 4.920023 4.223227 2.775535 2.144758 3.452288 13 H 4.873235 4.661771 3.486468 2.138019 2.698621 14 C 3.675953 2.442808 1.345182 2.486858 3.781646 15 H 4.602904 3.454281 2.145626 2.778612 4.226015 16 H 4.047441 2.705136 2.139641 3.487794 4.665929 17 O 5.073438 4.438655 3.409843 3.175057 4.112394 18 S 5.000559 4.119301 3.274712 3.655272 4.706983 19 O 5.995488 4.920087 4.076148 4.707769 5.910791 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 C 3.673421 5.301981 4.657331 2.633973 4.571077 12 H 4.602191 6.004078 4.928459 3.714779 5.561205 13 H 4.040754 5.932306 5.612211 2.431524 4.760768 14 C 4.221075 4.574098 2.639273 4.658772 5.307233 15 H 4.925068 5.562316 3.718589 4.929746 6.008068 16 H 4.882229 4.768235 2.441569 5.615171 5.940628 17 O 4.931352 6.010016 4.998213 4.471226 5.804998 18 S 5.262071 5.833227 4.379477 5.320302 6.206945 19 O 6.440936 6.779022 4.925150 6.571645 7.434115 11 12 13 14 15 11 C 0.000000 12 H 1.080819 0.000000 13 H 1.081024 1.799468 0.000000 14 C 2.942409 2.704875 4.023356 0.000000 15 H 2.709539 2.096699 3.733728 1.080416 0.000000 16 H 4.022697 3.727583 5.103564 1.080439 1.796033 17 O 2.887347 2.744883 3.379310 3.404457 3.231216 18 S 3.688326 3.398255 4.441011 2.929906 2.931534 19 O 4.640348 4.077224 5.454010 3.279183 3.095727 16 17 18 19 16 H 0.000000 17 O 4.126034 0.000000 18 S 3.313013 1.411494 0.000000 19 O 3.317261 2.607020 1.411177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240556 0.6107670 0.5466699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809198103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053824801E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058528 -0.000061971 -0.000127641 2 6 0.000018952 0.000037268 0.000000132 3 6 -0.000205543 0.000095654 0.000200723 4 6 -0.000353122 0.000067581 0.000246767 5 6 -0.000338603 -0.000057058 0.000149670 6 6 -0.000122492 -0.000100747 -0.000021173 7 1 0.000024398 -0.000003409 -0.000021645 8 1 0.000013063 0.000009222 -0.000004545 9 1 -0.000040748 -0.000011841 0.000019803 10 1 -0.000006983 -0.000015441 -0.000007037 11 6 -0.000538763 0.000118320 0.000402952 12 1 -0.000049368 0.000016452 0.000041629 13 1 -0.000056980 0.000003549 0.000042280 14 6 -0.000272989 0.000188302 0.000369100 15 1 -0.000033369 0.000020680 0.000037418 16 1 -0.000015532 0.000019065 0.000033781 17 8 0.000945737 0.000140066 -0.000436097 18 16 0.001062311 0.000053901 -0.000776346 19 8 -0.000088498 -0.000519593 -0.000149770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062311 RMS 0.000276016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.008069983 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46277 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742909 -1.170895 -0.509266 2 6 0 -1.622567 -1.549440 0.136047 3 6 0 -0.723326 -0.576249 0.779417 4 6 0 -1.085936 0.860628 0.662885 5 6 0 -2.327935 1.186768 -0.057531 6 6 0 -3.107143 0.236976 -0.609741 7 1 0 -3.411765 -1.893932 -0.974570 8 1 0 -1.341095 -2.598903 0.220468 9 1 0 -2.583674 2.244822 -0.126161 10 1 0 -4.023815 0.480451 -1.143620 11 6 0 -0.323265 1.846323 1.166340 12 1 0 0.607294 1.682196 1.691014 13 1 0 -0.566971 2.894827 1.067464 14 6 0 0.375849 -0.999682 1.428757 15 1 0 1.048243 -0.347970 1.967647 16 1 0 0.651316 -2.040674 1.516829 17 8 0 1.743975 1.213427 -0.795638 18 16 0 2.151317 -0.137214 -0.763308 19 8 0 3.232637 -0.841449 -0.192830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963322 3.469745 2.134123 11 C 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 4.919879 4.222993 2.775271 2.144540 3.452307 13 H 4.873487 4.661902 3.486515 2.137984 2.698902 14 C 3.675853 2.442744 1.345036 2.486791 3.781543 15 H 4.602731 3.454202 2.145334 2.778099 4.225559 16 H 4.047510 2.705256 2.139616 3.487810 4.665933 17 O 5.089118 4.453658 3.430934 3.203147 4.138353 18 S 5.008640 4.128609 3.291856 3.675529 4.723849 19 O 5.992980 4.917562 4.082307 4.720104 5.920467 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 C 3.673478 5.302060 4.657326 2.634162 4.571170 12 H 4.602083 6.003904 4.928136 3.714962 5.561161 13 H 4.040998 5.932535 5.612284 2.431941 4.761079 14 C 4.220904 4.574023 2.639198 4.658685 5.307067 15 H 4.924665 5.562221 3.718637 4.929241 6.007665 16 H 4.882213 4.768357 2.441694 5.615162 5.940615 17 O 4.951904 6.022404 5.008391 4.498946 5.824581 18 S 5.273993 5.837685 4.384593 5.338556 6.217588 19 O 6.444348 6.772512 4.917161 6.584754 7.436902 11 12 13 14 15 11 C 0.000000 12 H 1.080814 0.000000 13 H 1.080986 1.799496 0.000000 14 C 2.942340 2.704591 4.023263 0.000000 15 H 2.708883 2.095838 3.732959 1.080390 0.000000 16 H 4.022610 3.727202 5.103462 1.080418 1.796116 17 O 2.919485 2.774027 3.411558 3.423091 3.249269 18 S 3.712346 3.423150 4.464761 2.949794 2.952847 19 O 4.660032 4.100009 5.475867 3.288741 3.111713 16 17 18 19 16 H 0.000000 17 O 4.138910 0.000000 18 S 3.327489 1.411100 0.000000 19 O 3.320284 2.608066 1.410902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149437 0.6075136 0.5445530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412347165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375221366E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054005 -0.000058149 -0.000113857 2 6 0.000018481 0.000035065 0.000002444 3 6 -0.000191231 0.000088413 0.000186916 4 6 -0.000328657 0.000062370 0.000228438 5 6 -0.000313749 -0.000055219 0.000135053 6 6 -0.000113649 -0.000095207 -0.000018489 7 1 0.000022727 -0.000002990 -0.000019240 8 1 0.000012255 0.000008937 -0.000003938 9 1 -0.000037641 -0.000011360 0.000017681 10 1 -0.000006385 -0.000014557 -0.000006350 11 6 -0.000502611 0.000107925 0.000371352 12 1 -0.000046611 0.000015171 0.000038626 13 1 -0.000052893 0.000003083 0.000038381 14 6 -0.000253829 0.000175464 0.000341484 15 1 -0.000031719 0.000018920 0.000035222 16 1 -0.000014229 0.000017926 0.000030971 17 8 0.000893525 0.000132898 -0.000393274 18 16 0.000993353 0.000052146 -0.000727892 19 8 -0.000101142 -0.000480834 -0.000143528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993353 RMS 0.000257787 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 = 0.008693648 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73208 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741590 -1.172470 -0.512094 2 6 0 -1.622161 -1.548729 0.136070 3 6 0 -0.727956 -0.573985 0.784191 4 6 0 -1.094156 0.862145 0.668548 5 6 0 -2.335644 1.185637 -0.054094 6 6 0 -3.110227 0.234456 -0.610362 7 1 0 -3.406511 -1.896608 -0.981268 8 1 0 -1.337511 -2.597447 0.219178 9 1 0 -2.594871 2.242946 -0.120887 10 1 0 -4.026413 0.476024 -1.145962 11 6 0 -0.335787 1.849136 1.175738 12 1 0 0.594067 1.686627 1.702152 13 1 0 -0.582678 2.897048 1.078909 14 6 0 0.369488 -0.995330 1.437527 15 1 0 1.039572 -0.341931 1.977207 16 1 0 0.647275 -2.035663 1.525879 17 8 0 1.760750 1.216176 -0.802953 18 16 0 2.160220 -0.136427 -0.770429 19 8 0 3.231611 -0.851236 -0.195027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 4.919749 4.222772 2.775025 2.144342 3.452332 13 H 4.873723 4.662017 3.486551 2.137951 2.699170 14 C 3.675759 2.442684 1.344902 2.486724 3.781439 15 H 4.602564 3.454123 2.145062 2.777621 4.225130 16 H 4.047573 2.705368 2.139595 3.487820 4.665929 17 O 5.105027 4.468842 3.452153 3.231276 4.164393 18 S 5.016759 4.137963 3.309057 3.695776 4.740652 19 O 5.990230 4.914796 4.088264 4.732197 5.929843 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 C 3.673536 5.302134 4.657313 2.634347 4.571264 12 H 4.601990 6.003744 4.927829 3.715143 5.561129 13 H 4.041230 5.932748 5.612343 2.432341 4.761378 14 C 4.220738 4.573951 2.639127 4.658595 5.306905 15 H 4.924283 5.562126 3.718674 4.928769 6.007282 16 H 4.882190 4.768469 2.441811 5.615144 5.940594 17 O 4.972654 6.035048 5.018735 4.526688 5.844377 18 S 5.285904 5.842190 4.389768 5.356698 6.228206 19 O 6.447490 6.765769 4.908939 6.597526 7.439409 11 12 13 14 15 11 C 0.000000 12 H 1.080809 0.000000 13 H 1.080949 1.799522 0.000000 14 C 2.942267 2.704322 4.023163 0.000000 15 H 2.708272 2.095036 3.732241 1.080369 0.000000 16 H 4.022521 3.726841 5.103352 1.080400 1.796196 17 O 2.951495 2.803217 3.443601 3.441820 3.267581 18 S 3.736319 3.448190 4.488375 2.969765 2.974489 19 O 4.679458 4.122702 5.497394 3.298142 3.127783 16 17 18 19 16 H 0.000000 17 O 4.151836 0.000000 18 S 3.342024 1.410734 0.000000 19 O 3.323127 2.609061 1.410644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059462 0.6042927 0.5424407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052987492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607445689E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050033 -0.000054618 -0.000101771 2 6 0.000017327 0.000032698 0.000005188 3 6 -0.000178482 0.000081087 0.000175181 4 6 -0.000305655 0.000057117 0.000211483 5 6 -0.000290303 -0.000053472 0.000121708 6 6 -0.000104763 -0.000089755 -0.000016750 7 1 0.000021224 -0.000002583 -0.000017125 8 1 0.000011400 0.000008595 -0.000003278 9 1 -0.000034718 -0.000010885 0.000015769 10 1 -0.000005731 -0.000013685 -0.000005820 11 6 -0.000467682 0.000098061 0.000341247 12 1 -0.000043830 0.000013936 0.000035619 13 1 -0.000048966 0.000002667 0.000034739 14 6 -0.000237599 0.000162681 0.000318240 15 1 -0.000030259 0.000017219 0.000033286 16 1 -0.000013236 0.000016770 0.000028686 17 8 0.000843307 0.000126231 -0.000353247 18 16 0.000930880 0.000051961 -0.000684706 19 8 -0.000112945 -0.000444026 -0.000138448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930880 RMS 0.000240993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.009416668 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00139 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740285 -1.174059 -0.514813 2 6 0 -1.621763 -1.548033 0.136176 3 6 0 -0.732604 -0.571752 0.788998 4 6 0 -1.102355 0.863612 0.674160 5 6 0 -2.343281 1.184464 -0.050765 6 6 0 -3.113279 0.231904 -0.610985 7 1 0 -3.401294 -1.899289 -0.987769 8 1 0 -1.333950 -2.595996 0.218019 9 1 0 -2.605944 2.241020 -0.115831 10 1 0 -4.028968 0.471566 -1.148313 11 6 0 -0.348244 1.851895 1.184982 12 1 0 0.580826 1.691013 1.713267 13 1 0 -0.598237 2.899206 1.090011 14 6 0 0.363093 -0.991024 1.446332 15 1 0 1.030758 -0.335983 1.986984 16 1 0 0.643219 -2.030693 1.534913 17 8 0 1.777695 1.219026 -0.809988 18 16 0 2.169132 -0.135573 -0.777649 19 8 0 3.230308 -0.861026 -0.197258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440929 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134098 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 4.919630 4.222563 2.774793 2.144163 3.452362 13 H 4.873942 4.662117 3.486576 2.137921 2.699423 14 C 3.675670 2.442627 1.344779 2.486657 3.781336 15 H 4.602404 3.454045 2.144809 2.777176 4.224727 16 H 4.047629 2.705470 2.139576 3.487825 4.665917 17 O 5.121145 4.484212 3.473506 3.259402 4.190471 18 S 5.024929 4.147410 3.326366 3.716013 4.757387 19 O 5.987221 4.911797 4.094027 4.744019 5.938887 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 C 3.673594 5.302202 4.657292 2.634530 4.571357 12 H 4.601909 6.003595 4.927533 3.715322 5.561105 13 H 4.041451 5.932946 5.612386 2.432725 4.761664 14 C 4.220577 4.573883 2.639061 4.658502 5.306745 15 H 4.923920 5.562029 3.718701 4.928324 6.006916 16 H 4.882161 4.768572 2.441920 5.615117 5.940566 17 O 4.993560 6.047927 5.029267 4.554406 5.864341 18 S 5.297800 5.846751 4.395068 5.374714 6.238786 19 O 6.450331 6.758775 4.900513 6.609929 7.441599 11 12 13 14 15 11 C 0.000000 12 H 1.080805 0.000000 13 H 1.080914 1.799547 0.000000 14 C 2.942191 2.704068 4.023059 0.000000 15 H 2.707704 2.094295 3.731572 1.080352 0.000000 16 H 4.022429 3.726499 5.103239 1.080383 1.796273 17 O 2.983294 2.832328 3.475349 3.460693 3.286186 18 S 3.760204 3.473298 4.511803 2.989927 2.996541 19 O 4.698570 4.145210 5.518528 3.307447 3.143979 16 17 18 19 16 H 0.000000 17 O 4.164885 0.000000 18 S 3.356759 1.410393 0.000000 19 O 3.325893 2.610007 1.410401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970437 0.6011045 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730447030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756953348E-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 0.000046514 -0.000051373 -0.000091141 2 6 0.000015658 0.000030208 0.000008177 3 6 -0.000167117 0.000073703 0.000165224 4 6 -0.000284021 0.000051842 0.000195663 5 6 -0.000268240 -0.000051826 0.000109530 6 6 -0.000096021 -0.000084449 -0.000015664 7 1 0.000019875 -0.000002190 -0.000015267 8 1 0.000010521 0.000008206 -0.000002601 9 1 -0.000031977 -0.000010421 0.000014049 10 1 -0.000005050 -0.000012831 -0.000005405 11 6 -0.000433898 0.000088788 0.000312425 12 1 -0.000041039 0.000012757 0.000032642 13 1 -0.000045181 0.000002315 0.000031304 14 6 -0.000224030 0.000150035 0.000298828 15 1 -0.000028993 0.000015577 0.000031602 16 1 -0.000012518 0.000015600 0.000026859 17 8 0.000795174 0.000120112 -0.000315682 18 16 0.000874335 0.000053030 -0.000646028 19 8 -0.000123991 -0.000409083 -0.000134514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874335 RMS 0.000225519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.010251389 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27069 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738991 -1.175662 -0.517432 2 6 0 -1.621390 -1.547363 0.136381 3 6 0 -0.737286 -0.569567 0.793865 4 6 0 -1.110521 0.865019 0.679714 5 6 0 -2.350832 1.183249 -0.047544 6 6 0 -3.116286 0.229324 -0.611624 7 1 0 -3.396111 -1.901971 -0.994097 8 1 0 -1.330444 -2.594562 0.217018 9 1 0 -2.616874 2.239045 -0.110990 10 1 0 -4.031456 0.467087 -1.150696 11 6 0 -0.360594 1.854588 1.194031 12 1 0 0.567631 1.695336 1.724280 13 1 0 -0.613593 2.901291 1.100721 14 6 0 0.356622 -0.986788 1.455238 15 1 0 1.021766 -0.330153 1.997032 16 1 0 0.639080 -2.025793 1.544026 17 8 0 1.794787 1.221984 -0.816713 18 16 0 2.178064 -0.134631 -0.784993 19 8 0 3.228715 -0.870808 -0.199538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470081 3.960026 3.392219 8 H 2.129953 1.089852 2.187508 3.497307 3.922121 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 4.919518 4.222361 2.774575 2.144000 3.452394 13 H 4.874145 4.662202 3.486592 2.137893 2.699663 14 C 3.675585 2.442573 1.344664 2.486591 3.781233 15 H 4.602251 3.453969 2.144573 2.776762 4.224345 16 H 4.047678 2.705565 2.139559 3.487826 4.665899 17 O 5.137453 4.499771 3.494998 3.287481 4.216548 18 S 5.033167 4.156994 3.343834 3.736236 4.774048 19 O 5.983937 4.908573 4.099604 4.755539 5.947570 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 C 3.673651 5.302264 4.657263 2.634708 4.571447 12 H 4.601835 6.003453 4.927246 3.715496 5.561087 13 H 4.041659 5.933127 5.612416 2.433095 4.761935 14 C 4.220419 4.573817 2.638999 4.658407 5.306588 15 H 4.923574 5.561933 3.718722 4.927904 6.006567 16 H 4.882126 4.768664 2.442022 5.615083 5.940529 17 O 5.014586 6.061021 5.040009 4.582053 5.884431 18 S 5.309676 5.851380 4.400558 5.392592 6.249316 19 O 6.452840 6.751513 4.891909 6.621929 7.443437 11 12 13 14 15 11 C 0.000000 12 H 1.080800 0.000000 13 H 1.080880 1.799568 0.000000 14 C 2.942117 2.703830 4.022955 0.000000 15 H 2.707180 2.093618 3.730952 1.080337 0.000000 16 H 4.022338 3.726177 5.103123 1.080368 1.796346 17 O 3.014788 2.861227 3.506697 3.479764 3.305125 18 S 3.783955 3.498389 4.534985 3.010392 3.019091 19 O 4.717304 4.167438 5.539200 3.316723 3.160356 16 17 18 19 16 H 0.000000 17 O 4.178134 0.000000 18 S 3.371838 1.410075 0.000000 19 O 3.328696 2.610907 1.410171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882181 0.5979490 0.5382375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444068221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829793964E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043369 -0.000048412 -0.000081772 2 6 0.000013623 0.000027621 0.000011258 3 6 -0.000156952 0.000066304 0.000156798 4 6 -0.000263707 0.000046581 0.000180837 5 6 -0.000247545 -0.000050279 0.000098438 6 6 -0.000087567 -0.000079343 -0.000015026 7 1 0.000018661 -0.000001813 -0.000013626 8 1 0.000009639 0.000007778 -0.000001929 9 1 -0.000029412 -0.000009966 0.000012502 10 1 -0.000004373 -0.000012004 -0.000005067 11 6 -0.000401246 0.000080145 0.000284755 12 1 -0.000038249 0.000011645 0.000029727 13 1 -0.000041541 0.000002030 0.000028056 14 6 -0.000212886 0.000137618 0.000282754 15 1 -0.000027916 0.000013994 0.000030154 16 1 -0.000012040 0.000014417 0.000025426 17 8 0.000749260 0.000114557 -0.000280407 18 16 0.000823238 0.000055091 -0.000611181 19 8 -0.000134354 -0.000375963 -0.000131695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823238 RMS 0.000211282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.011207442 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.54000 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737707 -1.177281 -0.519959 2 6 0 -1.621057 -1.546729 0.136701 3 6 0 -0.742014 -0.567448 0.798817 4 6 0 -1.118636 0.866357 0.685205 5 6 0 -2.358283 1.181989 -0.044433 6 6 0 -3.119234 0.226720 -0.612289 7 1 0 -3.390957 -1.904651 -1.000271 8 1 0 -1.327019 -2.593159 0.216197 9 1 0 -2.627641 2.237022 -0.106361 10 1 0 -4.033861 0.462597 -1.153128 11 6 0 -0.372793 1.857205 1.202838 12 1 0 0.554547 1.699578 1.735109 13 1 0 -0.628684 2.903300 1.110984 14 6 0 0.350029 -0.982652 1.464311 15 1 0 1.012558 -0.324470 2.007406 16 1 0 0.634788 -2.020995 1.553312 17 8 0 1.812006 1.225059 -0.823100 18 16 0 2.187028 -0.133577 -0.792478 19 8 0 3.226817 -0.880574 -0.201884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498570 2.186869 1.090635 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 4.919410 4.222164 2.774369 2.143851 3.452427 13 H 4.874330 4.662273 3.486601 2.137867 2.699891 14 C 3.675503 2.442521 1.344558 2.486527 3.781129 15 H 4.602103 3.453894 2.144353 2.776377 4.223983 16 H 4.047719 2.705652 2.139544 3.487823 4.665874 17 O 5.153933 4.515523 3.516634 3.315466 4.242580 18 S 5.041488 4.166759 3.361510 3.756439 4.790630 19 O 5.980364 4.905129 4.105006 4.766724 5.955863 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 C 3.673705 5.302317 4.657226 2.634882 4.571534 12 H 4.601767 6.003314 4.926965 3.715667 5.561072 13 H 4.041854 5.933291 5.612431 2.433451 4.762191 14 C 4.220265 4.573753 2.638941 4.658308 5.306432 15 H 4.923243 5.561837 3.718737 4.927504 6.006230 16 H 4.882083 4.768747 2.442117 5.615040 5.940483 17 O 5.035698 6.074315 5.050981 4.609582 5.904611 18 S 5.321531 5.856090 4.406301 5.410317 6.259788 19 O 6.454990 6.743967 4.883151 6.633492 7.444892 11 12 13 14 15 11 C 0.000000 12 H 1.080795 0.000000 13 H 1.080848 1.799587 0.000000 14 C 2.942045 2.703612 4.022853 0.000000 15 H 2.706701 2.093010 3.730381 1.080325 0.000000 16 H 4.022249 3.725877 5.103009 1.080354 1.796416 17 O 3.045879 2.889776 3.537533 3.499088 3.324443 18 S 3.807517 3.523372 4.557853 3.031269 3.042231 19 O 4.735596 4.189291 5.559335 3.326040 3.176973 16 17 18 19 16 H 0.000000 17 O 4.191664 0.000000 18 S 3.387407 1.409778 0.000000 19 O 3.331649 2.611760 1.409953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794537 0.5948267 0.5361502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193349276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831759681E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040535 -0.000045742 -0.000073479 2 6 0.000011338 0.000024971 0.000014301 3 6 -0.000147829 0.000058944 0.000149691 4 6 -0.000244653 0.000041367 0.000166878 5 6 -0.000228202 -0.000048831 0.000088344 6 6 -0.000079531 -0.000074479 -0.000014656 7 1 0.000017566 -0.000001454 -0.000012175 8 1 0.000008775 0.000007324 -0.000001285 9 1 -0.000027020 -0.000009524 0.000011119 10 1 -0.000003723 -0.000011211 -0.000004776 11 6 -0.000369776 0.000072159 0.000258222 12 1 -0.000035484 0.000010606 0.000026906 13 1 -0.000038046 0.000001814 0.000024980 14 6 -0.000203940 0.000125515 0.000269554 15 1 -0.000027019 0.000012475 0.000028912 16 1 -0.000011773 0.000013232 0.000024335 17 8 0.000705733 0.000109552 -0.000247360 18 16 0.000777146 0.000057911 -0.000579570 19 8 -0.000144097 -0.000344629 -0.000129940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777146 RMS 0.000198220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.012297296 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80930 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736433 -1.178917 -0.522400 2 6 0 -1.620778 -1.546143 0.137147 3 6 0 -0.746805 -0.565412 0.803876 4 6 0 -1.126684 0.867615 0.690622 5 6 0 -2.365620 1.180683 -0.041434 6 6 0 -3.122113 0.224094 -0.612986 7 1 0 -3.385831 -1.907324 -1.006310 8 1 0 -1.323700 -2.591803 0.215575 9 1 0 -2.638224 2.234952 -0.101941 10 1 0 -4.036168 0.458105 -1.155616 11 6 0 -0.384791 1.859735 1.211356 12 1 0 0.541640 1.703724 1.745672 13 1 0 -0.643443 2.905225 1.120735 14 6 0 0.343267 -0.978644 1.473615 15 1 0 1.003090 -0.318965 2.018167 16 1 0 0.630273 -2.016334 1.562865 17 8 0 1.829332 1.228262 -0.829116 18 16 0 2.196033 -0.132391 -0.800120 19 8 0 3.224601 -0.890313 -0.204314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960254 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 4.919302 4.221971 2.774175 2.143715 3.452460 13 H 4.874497 4.662328 3.486603 2.137844 2.700106 14 C 3.675424 2.442473 1.344458 2.486465 3.781024 15 H 4.601960 3.453822 2.144148 2.776020 4.223637 16 H 4.047754 2.705732 2.139529 3.487817 4.665841 17 O 5.170570 4.531472 3.538419 3.343306 4.268527 18 S 5.049908 4.176745 3.379438 3.776608 4.807124 19 O 5.976487 4.901469 4.110239 4.777541 5.963734 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 C 3.673755 5.302359 4.657179 2.635052 4.571616 12 H 4.601701 6.003174 4.926687 3.715833 5.561058 13 H 4.042036 5.933434 5.612431 2.433794 4.762432 14 C 4.220112 4.573691 2.638887 4.658205 5.306276 15 H 4.922924 5.561742 3.718748 4.927121 6.005902 16 H 4.882033 4.768819 2.442206 5.614988 5.940427 17 O 5.056863 6.087793 5.062202 4.636946 5.924849 18 S 5.333364 5.860896 4.412353 5.427874 6.270199 19 O 6.456755 6.736120 4.874260 6.644583 7.445937 11 12 13 14 15 11 C 0.000000 12 H 1.080790 0.000000 13 H 1.080816 1.799603 0.000000 14 C 2.941979 2.703418 4.022756 0.000000 15 H 2.706269 2.092477 3.729860 1.080315 0.000000 16 H 4.022166 3.725601 5.102899 1.080341 1.796483 17 O 3.076463 2.917833 3.567736 3.518721 3.344190 18 S 3.830830 3.548154 4.580330 3.052664 3.066050 19 O 4.753377 4.210671 5.578855 3.335465 3.193895 16 17 18 19 16 H 0.000000 17 O 4.205558 0.000000 18 S 3.403607 1.409499 0.000000 19 O 3.334873 2.612569 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707374 0.5917383 0.5340748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978098282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768478140E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037954 -0.000043345 -0.000066125 2 6 0.000008925 0.000022299 0.000017239 3 6 -0.000139618 0.000051672 0.000143707 4 6 -0.000226840 0.000036227 0.000153736 5 6 -0.000210193 -0.000047470 0.000079192 6 6 -0.000072002 -0.000069912 -0.000014433 7 1 0.000016580 -0.000001117 -0.000010895 8 1 0.000007940 0.000006853 -0.000000677 9 1 -0.000024799 -0.000009091 0.000009880 10 1 -0.000003112 -0.000010459 -0.000004521 11 6 -0.000339562 0.000064846 0.000232862 12 1 -0.000032761 0.000009645 0.000024200 13 1 -0.000034706 0.000001664 0.000022072 14 6 -0.000196950 0.000113830 0.000258790 15 1 -0.000026299 0.000011021 0.000027852 16 1 -0.000011683 0.000012053 0.000023522 17 8 0.000664755 0.000105051 -0.000216559 18 16 0.000735630 0.000061298 -0.000550662 19 8 -0.000153261 -0.000315065 -0.000129181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735630 RMS 0.000186282 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 = 0.013522582 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07860 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735171 -1.180573 -0.524758 2 6 0 -1.620565 -1.545615 0.137728 3 6 0 -0.751668 -0.563475 0.809062 4 6 0 -1.134644 0.868784 0.695951 5 6 0 -2.372828 1.179330 -0.038548 6 6 0 -3.124913 0.221448 -0.613719 7 1 0 -3.380733 -1.909988 -1.012228 8 1 0 -1.320511 -2.590507 0.215164 9 1 0 -2.648604 2.232836 -0.097728 10 1 0 -4.038368 0.453620 -1.158163 11 6 0 -0.396538 1.862167 1.219532 12 1 0 0.528977 1.707758 1.755887 13 1 0 -0.657800 2.907063 1.129910 14 6 0 0.336294 -0.974793 1.483209 15 1 0 0.993322 -0.313670 2.029370 16 1 0 0.625465 -2.011842 1.572774 17 8 0 1.846743 1.231603 -0.834734 18 16 0 2.205085 -0.131051 -0.807930 19 8 0 3.222052 -0.900015 -0.206846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960350 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 C 4.215450 3.779090 2.485628 1.343781 2.440236 12 H 4.919193 4.221777 2.773992 2.143589 3.452492 13 H 4.874645 4.662368 3.486601 2.137822 2.700310 14 C 3.675347 2.442428 1.344366 2.486405 3.780916 15 H 4.601820 3.453752 2.143956 2.775687 4.223304 16 H 4.047780 2.705804 2.139514 3.487808 4.665800 17 O 5.187351 4.547620 3.560353 3.370950 4.294347 18 S 5.058440 4.186987 3.397653 3.796725 4.823519 19 O 5.972294 4.897599 4.115311 4.787953 5.971154 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492812 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 C 3.673799 5.302390 4.657122 2.635217 4.571692 12 H 4.601637 6.003031 4.926410 3.715994 5.561043 13 H 4.042204 5.933557 5.612416 2.434128 4.762657 14 C 4.219959 4.573630 2.638839 4.658096 5.306117 15 H 4.922614 5.561646 3.718757 4.926749 6.005582 16 H 4.881974 4.768882 2.442290 5.614925 5.940359 17 O 5.078053 6.101443 5.073688 4.664096 5.945115 18 S 5.345171 5.865810 4.418764 5.445241 6.280543 19 O 6.458111 6.727961 4.865258 6.655168 7.446546 11 12 13 14 15 11 C 0.000000 12 H 1.080785 0.000000 13 H 1.080785 1.799616 0.000000 14 C 2.941923 2.703250 4.022667 0.000000 15 H 2.705885 2.092028 3.729390 1.080306 0.000000 16 H 4.022091 3.725354 5.102795 1.080329 1.796548 17 O 3.106434 2.945259 3.597183 3.538715 3.364416 18 S 3.853825 3.572635 4.602334 3.074671 3.090630 19 O 4.770577 4.231484 5.597679 3.345068 3.211184 16 17 18 19 16 H 0.000000 17 O 4.219899 0.000000 18 S 3.420573 1.409239 0.000000 19 O 3.338483 2.613335 1.409549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620593 0.5886852 0.5320133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798572195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645446920E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035599 -0.000041227 -0.000059579 2 6 0.000006467 0.000019637 0.000019989 3 6 -0.000132150 0.000044556 0.000138696 4 6 -0.000210232 0.000031219 0.000141375 5 6 -0.000193502 -0.000046196 0.000070924 6 6 -0.000065039 -0.000065664 -0.000014277 7 1 0.000015687 -0.000000807 -0.000009754 8 1 0.000007145 0.000006372 -0.000000118 9 1 -0.000022746 -0.000008671 0.000008776 10 1 -0.000002555 -0.000009750 -0.000004286 11 6 -0.000310714 0.000058188 0.000208741 12 1 -0.000030107 0.000008763 0.000021637 13 1 -0.000031529 0.000001572 0.000019330 14 6 -0.000191682 0.000102668 0.000250021 15 1 -0.000025740 0.000009639 0.000026940 16 1 -0.000011745 0.000010892 0.000022941 17 8 0.000626467 0.000100982 -0.000188050 18 16 0.000698255 0.000065073 -0.000523989 19 8 -0.000161880 -0.000287245 -0.000129317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698255 RMS 0.000175417 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 = 0.014889500 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34789 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733922 -1.182250 -0.527038 2 6 0 -1.620430 -1.545156 0.138452 3 6 0 -0.756616 -0.561655 0.814388 4 6 0 -1.142495 0.869855 0.701180 5 6 0 -2.379891 1.177927 -0.035777 6 6 0 -3.127628 0.218786 -0.614488 7 1 0 -3.375666 -1.912640 -1.018037 8 1 0 -1.317471 -2.589284 0.214974 9 1 0 -2.658759 2.230674 -0.093720 10 1 0 -4.040455 0.449150 -1.160766 11 6 0 -0.407980 1.864494 1.227315 12 1 0 0.516624 1.711666 1.765677 13 1 0 -0.671685 2.908809 1.138443 14 6 0 0.329067 -0.971127 1.493145 15 1 0 0.983214 -0.308615 2.041067 16 1 0 0.620298 -2.007552 1.583115 17 8 0 1.864219 1.235091 -0.839929 18 16 0 2.214190 -0.129538 -0.815911 19 8 0 3.219161 -0.909667 -0.209499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963150 3.470160 2.134054 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 4.919079 4.221582 2.773821 2.143473 3.452523 13 H 4.874773 4.662393 3.486595 2.137801 2.700503 14 C 3.675271 2.442385 1.344279 2.486347 3.780805 15 H 4.601684 3.453685 2.143777 2.775379 4.222980 16 H 4.047797 2.705869 2.139498 3.487796 4.665749 17 O 5.204261 4.563966 3.582435 3.398345 4.319999 18 S 5.067096 4.197511 3.416181 3.816764 4.839799 19 O 5.967774 4.893522 4.120226 4.797925 5.978094 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 C 3.673838 5.302406 4.657054 2.635380 4.571762 12 H 4.601571 6.002881 4.926130 3.716152 5.561024 13 H 4.042357 5.933657 5.612385 2.434452 4.762867 14 C 4.219805 4.573569 2.638796 4.657980 5.305955 15 H 4.922311 5.561551 3.718766 4.926385 6.005264 16 H 4.881904 4.768934 2.442370 5.614851 5.940277 17 O 5.099239 6.115253 5.085451 4.690985 5.965385 18 S 5.356951 5.870843 4.425574 5.462398 6.290818 19 O 6.459037 6.719481 4.856163 6.665214 7.446698 11 12 13 14 15 11 C 0.000000 12 H 1.080779 0.000000 13 H 1.080755 1.799626 0.000000 14 C 2.941879 2.703115 4.022589 0.000000 15 H 2.705553 2.091669 3.728972 1.080300 0.000000 16 H 4.022026 3.725139 5.102701 1.080318 1.796612 17 O 3.135688 2.971922 3.625755 3.559118 3.385165 18 S 3.876431 3.596715 4.623778 3.097370 3.116039 19 O 4.787124 4.251636 5.615727 3.354909 3.228896 16 17 18 19 16 H 0.000000 17 O 4.234762 0.000000 18 S 3.438423 1.408996 0.000000 19 O 3.342589 2.614058 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534136 0.5856692 0.5299678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655598147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468011135E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033440 -0.000039369 -0.000053735 2 6 0.000004041 0.000017021 0.000022530 3 6 -0.000125310 0.000037656 0.000134507 4 6 -0.000194795 0.000026377 0.000129805 5 6 -0.000178078 -0.000044991 0.000063456 6 6 -0.000058688 -0.000061765 -0.000014115 7 1 0.000014880 -0.000000525 -0.000008743 8 1 0.000006400 0.000005894 0.000000388 9 1 -0.000020852 -0.000008259 0.000007793 10 1 -0.000002058 -0.000009093 -0.000004065 11 6 -0.000283338 0.000052169 0.000185923 12 1 -0.000027544 0.000007959 0.000019235 13 1 -0.000028527 0.000001520 0.000016763 14 6 -0.000187871 0.000092119 0.000242794 15 1 -0.000025324 0.000008334 0.000026147 16 1 -0.000011921 0.000009771 0.000022534 17 8 0.000590993 0.000097291 -0.000161883 18 16 0.000664482 0.000069054 -0.000499079 19 8 -0.000169931 -0.000261162 -0.000130254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664482 RMS 0.000165563 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 = 0.016394329 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61718 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732689 -1.183949 -0.529239 2 6 0 -1.620383 -1.544777 0.139322 3 6 0 -0.761655 -0.559967 0.819867 4 6 0 -1.150218 0.870821 0.706294 5 6 0 -2.386796 1.176473 -0.033124 6 6 0 -3.130253 0.216108 -0.615292 7 1 0 -3.370633 -1.915277 -1.023742 8 1 0 -1.314596 -2.588148 0.215009 9 1 0 -2.668669 2.228469 -0.089917 10 1 0 -4.042425 0.444702 -1.163418 11 6 0 -0.419069 1.866708 1.234658 12 1 0 0.504645 1.715436 1.774972 13 1 0 -0.685030 2.910461 1.146274 14 6 0 0.321555 -0.967669 1.503463 15 1 0 0.972733 -0.303828 2.053298 16 1 0 0.614717 -2.003493 1.593952 17 8 0 1.881741 1.238734 -0.844683 18 16 0 2.223344 -0.127834 -0.824058 19 8 0 3.215916 -0.919256 -0.212293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470235 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394325 3.963109 3.470196 2.134048 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 4.918959 4.221384 2.773662 2.143366 3.452553 13 H 4.874879 4.662401 3.486586 2.137783 2.700686 14 C 3.675196 2.442347 1.344198 2.486291 3.780690 15 H 4.601550 3.453622 2.143609 2.775093 4.222663 16 H 4.047804 2.705927 2.139480 3.487781 4.665688 17 O 5.221290 4.580510 3.604663 3.425444 4.345448 18 S 5.075880 4.208333 3.435032 3.836693 4.855943 19 O 5.962920 4.889242 4.124986 4.807421 5.984527 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 C 3.673869 5.302406 4.656973 2.635540 4.571824 12 H 4.601503 6.002721 4.925846 3.716307 5.561002 13 H 4.042496 5.933733 5.612336 2.434771 4.763061 14 C 4.219649 4.573509 2.638760 4.657854 5.305787 15 H 4.922012 5.561454 3.718776 4.926023 6.004945 16 H 4.881823 4.768975 2.442448 5.614761 5.940179 17 O 5.120398 6.129216 5.097504 4.717572 5.985635 18 S 5.368695 5.876003 4.432812 5.479318 6.301018 19 O 6.459514 6.710673 4.846991 6.674690 7.446377 11 12 13 14 15 11 C 0.000000 12 H 1.080774 0.000000 13 H 1.080725 1.799632 0.000000 14 C 2.941849 2.703015 4.022523 0.000000 15 H 2.705275 2.091410 3.728609 1.080294 0.000000 16 H 4.021973 3.724959 5.102618 1.080307 1.796674 17 O 3.164133 2.997704 3.653341 3.579970 3.406477 18 S 3.898571 3.620293 4.644576 3.120814 3.142320 19 O 4.802955 4.271043 5.632923 3.365038 3.247078 16 17 18 19 16 H 0.000000 17 O 4.250215 0.000000 18 S 3.457246 1.408768 0.000000 19 O 3.347286 2.614739 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447987 0.5826928 0.5279409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550555092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241290631E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031468 -0.000037756 -0.000048502 2 6 0.000001718 0.000014484 0.000024839 3 6 -0.000118958 0.000031040 0.000130991 4 6 -0.000180465 0.000021762 0.000119002 5 6 -0.000163903 -0.000043848 0.000056763 6 6 -0.000052941 -0.000058229 -0.000013933 7 1 0.000014145 -0.000000276 -0.000007843 8 1 0.000005708 0.000005422 0.000000842 9 1 -0.000019118 -0.000007858 0.000006923 10 1 -0.000001624 -0.000008487 -0.000003853 11 6 -0.000257540 0.000046747 0.000164496 12 1 -0.000025095 0.000007226 0.000016999 13 1 -0.000025707 0.000001498 0.000014369 14 6 -0.000185209 0.000082291 0.000236683 15 1 -0.000025030 0.000007108 0.000025407 16 1 -0.000012191 0.000008703 0.000022248 17 8 0.000558382 0.000093794 -0.000138089 18 16 0.000633805 0.000073140 -0.000475452 19 8 -0.000177444 -0.000236762 -0.000131891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633805 RMS 0.000156643 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 = 0.018041666 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88647 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731474 -1.185674 -0.531363 2 6 0 -1.620429 -1.544485 0.140342 3 6 0 -0.766788 -0.558423 0.825501 4 6 0 -1.157792 0.871676 0.711277 5 6 0 -2.393530 1.174968 -0.030590 6 6 0 -3.132784 0.213417 -0.616128 7 1 0 -3.365639 -1.917898 -1.029349 8 1 0 -1.311897 -2.587110 0.215271 9 1 0 -2.678318 2.226222 -0.086316 10 1 0 -4.044278 0.440281 -1.166107 11 6 0 -0.429760 1.868802 1.241517 12 1 0 0.493096 1.719057 1.783709 13 1 0 -0.697776 2.912018 1.153353 14 6 0 0.313733 -0.964441 1.514188 15 1 0 0.961858 -0.299330 2.066083 16 1 0 0.608679 -1.999691 1.605330 17 8 0 1.899295 1.242538 -0.848986 18 16 0 2.232542 -0.125928 -0.832357 19 8 0 3.212310 -0.928770 -0.215245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963062 3.470227 2.134041 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 4.918828 4.221179 2.773515 2.143268 3.452582 13 H 4.874964 4.662392 3.486576 2.137766 2.700860 14 C 3.675121 2.442312 1.344123 2.486238 3.780567 15 H 4.601417 3.453563 2.143453 2.774828 4.222348 16 H 4.047802 2.705980 2.139461 3.487764 4.665614 17 O 5.238427 4.597252 3.627033 3.452208 4.370662 18 S 5.084793 4.219459 3.454204 3.856472 4.871930 19 O 5.957726 4.884763 4.129592 4.816413 5.990430 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 C 3.673892 5.302388 4.656877 2.635698 4.571878 12 H 4.601431 6.002547 4.925553 3.716460 5.560975 13 H 4.042619 5.933782 5.612268 2.435086 4.763239 14 C 4.219488 4.573449 2.638734 4.657716 5.305610 15 H 4.921712 5.561357 3.718791 4.925659 6.004621 16 H 4.881728 4.769006 2.442527 5.614656 5.940062 17 O 5.141510 6.143323 5.109854 4.743822 6.005850 18 S 5.380393 5.881292 4.440495 5.495974 6.311137 19 O 6.459528 6.701533 4.837756 6.683569 7.445569 11 12 13 14 15 11 C 0.000000 12 H 1.080767 0.000000 13 H 1.080697 1.799634 0.000000 14 C 2.941836 2.702957 4.022473 0.000000 15 H 2.705051 2.091257 3.728299 1.080290 0.000000 16 H 4.021934 3.724818 5.102548 1.080297 1.796736 17 O 3.191693 3.022508 3.679851 3.601299 3.428377 18 S 3.920172 3.643274 4.664646 3.145028 3.169488 19 O 4.818012 4.289631 5.649202 3.375493 3.265759 16 17 18 19 16 H 0.000000 17 O 4.266311 0.000000 18 S 3.477102 1.408555 0.000000 19 O 3.352649 2.615381 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362179 0.5797589 0.5259349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485406527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970069692E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029666 -0.000036370 -0.000043780 2 6 -0.000000456 0.000012055 0.000026893 3 6 -0.000112959 0.000024791 0.000127988 4 6 -0.000167175 0.000017429 0.000108966 5 6 -0.000150919 -0.000042757 0.000050774 6 6 -0.000047788 -0.000055059 -0.000013697 7 1 0.000013472 -0.000000060 -0.000007035 8 1 0.000005073 0.000004964 0.000001244 9 1 -0.000017534 -0.000007470 0.000006151 10 1 -0.000001251 -0.000007935 -0.000003650 11 6 -0.000233413 0.000041872 0.000144507 12 1 -0.000022778 0.000006563 0.000014935 13 1 -0.000023075 0.000001483 0.000012155 14 6 -0.000183376 0.000073259 0.000231227 15 1 -0.000024825 0.000005968 0.000024693 16 1 -0.000012514 0.000007711 0.000022027 17 8 0.000528615 0.000090412 -0.000116644 18 16 0.000605599 0.000077155 -0.000452660 19 8 -0.000184364 -0.000214012 -0.000134094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605599 RMS 0.000148555 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 = 0.019814080 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15575 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730280 -1.187426 -0.533408 2 6 0 -1.620572 -1.544287 0.141510 3 6 0 -0.772015 -0.557032 0.831290 4 6 0 -1.165200 0.872415 0.716116 5 6 0 -2.400084 1.173412 -0.028175 6 6 0 -3.135219 0.210713 -0.616990 7 1 0 -3.360688 -1.920504 -1.034855 8 1 0 -1.309383 -2.586178 0.215759 9 1 0 -2.687695 2.223935 -0.082913 10 1 0 -4.046016 0.435891 -1.168823 11 6 0 -0.440015 1.870773 1.247861 12 1 0 0.482020 1.722523 1.791843 13 1 0 -0.709877 2.913479 1.159641 14 6 0 0.305589 -0.961455 1.525328 15 1 0 0.950580 -0.295134 2.079424 16 1 0 0.602156 -1.996162 1.617271 17 8 0 1.916871 1.246507 -0.852836 18 16 0 2.241771 -0.123809 -0.840785 19 8 0 3.208338 -0.938199 -0.218375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498482 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134035 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 4.918686 4.220965 2.773380 2.143177 3.452610 13 H 4.875025 4.662364 3.486563 2.137750 2.701026 14 C 3.675046 2.442282 1.344052 2.486187 3.780436 15 H 4.601283 3.453508 2.143306 2.774582 4.222032 16 H 4.047790 2.706027 2.139440 3.487745 4.665526 17 O 5.255671 4.614191 3.649539 3.478608 4.395624 18 S 5.093825 4.230881 3.473675 3.876062 4.887733 19 O 5.952188 4.880085 4.134040 4.824876 5.995788 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 C 3.673907 5.302349 4.656763 2.635858 4.571925 12 H 4.601354 6.002356 4.925248 3.716614 5.560943 13 H 4.042728 5.933802 5.612179 2.435401 4.763404 14 C 4.219320 4.573390 2.638718 4.657564 5.305421 15 H 4.921410 5.561258 3.718812 4.925287 6.004289 16 H 4.881617 4.769028 2.442609 5.614531 5.939925 17 O 5.162567 6.157574 5.122507 4.769714 6.026024 18 S 5.392031 5.886707 4.448622 5.512341 6.321166 19 O 6.459071 6.692059 4.828468 6.691833 7.444268 11 12 13 14 15 11 C 0.000000 12 H 1.080761 0.000000 13 H 1.080669 1.799632 0.000000 14 C 2.941841 2.702942 4.022439 0.000000 15 H 2.704885 2.091217 3.728044 1.080287 0.000000 16 H 4.021911 3.724718 5.102493 1.080288 1.796798 17 O 3.218314 3.046262 3.705221 3.623118 3.450873 18 S 3.941164 3.665569 4.683914 3.170006 3.197522 19 O 4.832251 4.307345 5.664518 3.386294 3.284948 16 17 18 19 16 H 0.000000 17 O 4.283083 0.000000 18 S 3.498011 1.408358 0.000000 19 O 3.358729 2.615983 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276792 0.5768707 0.5239521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462527510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658669239E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028019 -0.000035191 -0.000039481 2 6 -0.000002426 0.000009757 0.000028694 3 6 -0.000107191 0.000018980 0.000125311 4 6 -0.000154848 0.000013430 0.000099681 5 6 -0.000139049 -0.000041710 0.000045421 6 6 -0.000043203 -0.000052234 -0.000013392 7 1 0.000012852 0.000000120 -0.000006306 8 1 0.000004497 0.000004527 0.000001594 9 1 -0.000016093 -0.000007098 0.000005469 10 1 -0.000000939 -0.000007437 -0.000003450 11 6 -0.000211019 0.000037488 0.000125974 12 1 -0.000020605 0.000005964 0.000013039 13 1 -0.000020642 0.000001456 0.000010124 14 6 -0.000182008 0.000065090 0.000225991 15 1 -0.000024668 0.000004923 0.000023959 16 1 -0.000012858 0.000006812 0.000021820 17 8 0.000501599 0.000087033 -0.000097482 18 16 0.000579217 0.000080957 -0.000430231 19 8 -0.000190636 -0.000192866 -0.000136735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579217 RMS 0.000141178 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 = 0.021696038 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42504 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729110 -1.189208 -0.535370 2 6 0 -1.620813 -1.544189 0.142825 3 6 0 -0.777330 -0.555798 0.837225 4 6 0 -1.172429 0.873039 0.720800 5 6 0 -2.406454 1.171804 -0.025878 6 6 0 -3.137559 0.207994 -0.617871 7 1 0 -3.355785 -1.923098 -1.040257 8 1 0 -1.307053 -2.585358 0.216469 9 1 0 -2.696792 2.221609 -0.079705 10 1 0 -4.047646 0.431529 -1.171550 11 6 0 -0.449810 1.872620 1.253667 12 1 0 0.471453 1.725832 1.799339 13 1 0 -0.721302 2.914847 1.165119 14 6 0 0.297124 -0.958716 1.536871 15 1 0 0.938902 -0.291243 2.093302 16 1 0 0.595141 -1.992911 1.629773 17 8 0 1.934469 1.250641 -0.856238 18 16 0 2.251013 -0.121476 -0.849313 19 8 0 3.203996 -0.947536 -0.221699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498440 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 4.918528 4.220740 2.773257 2.143093 3.452638 13 H 4.875062 4.662318 3.486550 2.137736 2.701187 14 C 3.674970 2.442258 1.343987 2.486139 3.780295 15 H 4.601149 3.453459 2.143169 2.774353 4.221711 16 H 4.047768 2.706070 2.139417 3.487722 4.665423 17 O 5.273024 4.631332 3.672178 3.504632 4.420331 18 S 5.102963 4.242580 3.493409 3.895416 4.903327 19 O 5.946304 4.875208 4.138325 4.832794 6.000591 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 C 3.673912 5.302288 4.656631 2.636020 4.571963 12 H 4.601271 6.002144 4.924928 3.716769 5.560904 13 H 4.042822 5.933793 5.612067 2.435719 4.763555 14 C 4.219144 4.573332 2.638714 4.657394 5.305220 15 H 4.921101 5.561158 3.718842 4.924902 6.003943 16 H 4.881489 4.769040 2.442696 5.614385 5.939764 17 O 5.183570 6.171975 5.135470 4.795244 6.046162 18 S 5.403594 5.892239 4.457178 5.528392 6.331095 19 O 6.458136 6.682251 4.819131 6.699473 7.442470 11 12 13 14 15 11 C 0.000000 12 H 1.080754 0.000000 13 H 1.080642 1.799627 0.000000 14 C 2.941866 2.702975 4.022423 0.000000 15 H 2.704776 2.091294 3.727844 1.080285 0.000000 16 H 4.021904 3.724661 5.102452 1.080280 1.796860 17 O 3.243970 3.068926 3.729422 3.645425 3.473952 18 S 3.961488 3.687104 4.702324 3.195704 3.226366 19 O 4.845646 4.324151 5.678841 3.397440 3.304633 16 17 18 19 16 H 0.000000 17 O 4.300545 0.000000 18 S 3.519950 1.408174 0.000000 19 O 3.365544 2.616547 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191950 0.5740316 0.5219945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484497821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310826558E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026502 -0.000034198 -0.000035515 2 6 -0.000004153 0.000007615 0.000030228 3 6 -0.000101552 0.000013683 0.000122773 4 6 -0.000143387 0.000009817 0.000091103 5 6 -0.000128223 -0.000040700 0.000040633 6 6 -0.000039143 -0.000049741 -0.000013005 7 1 0.000012273 0.000000263 -0.000005637 8 1 0.000003980 0.000004115 0.000001898 9 1 -0.000014786 -0.000006745 0.000004866 10 1 -0.000000684 -0.000006992 -0.000003253 11 6 -0.000190387 0.000033540 0.000108898 12 1 -0.000018587 0.000005424 0.000011306 13 1 -0.000018406 0.000001401 0.000008274 14 6 -0.000180724 0.000057825 0.000220559 15 1 -0.000024519 0.000003977 0.000023171 16 1 -0.000013183 0.000006022 0.000021576 17 8 0.000477197 0.000083521 -0.000080464 18 16 0.000553990 0.000084403 -0.000407719 19 8 -0.000196210 -0.000173231 -0.000139693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553990 RMS 0.000134374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675129 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69432 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727963 -1.191025 -0.537247 2 6 0 -1.621148 -1.544192 0.144284 3 6 0 -0.782726 -0.554719 0.843290 4 6 0 -1.179471 0.873550 0.725319 5 6 0 -2.412638 1.170144 -0.023698 6 6 0 -3.139809 0.205258 -0.618766 7 1 0 -3.350934 -1.925686 -1.045545 8 1 0 -1.304903 -2.584653 0.217396 9 1 0 -2.705613 2.219244 -0.076687 10 1 0 -4.049177 0.427192 -1.174274 11 6 0 -0.459131 1.874346 1.258923 12 1 0 0.461410 1.728986 1.806178 13 1 0 -0.732041 2.916126 1.169783 14 6 0 0.288353 -0.956217 1.548788 15 1 0 0.926846 -0.287648 2.107673 16 1 0 0.587645 -1.989936 1.642809 17 8 0 1.952102 1.254942 -0.859204 18 16 0 2.260246 -0.118929 -0.857900 19 8 0 3.199283 -0.956778 -0.225238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129972 1.089915 2.187474 3.497554 3.922206 9 H 3.441300 3.922797 3.498389 2.187056 1.090529 10 H 2.184042 3.394154 3.962881 3.470289 2.134025 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 4.918353 4.220501 2.773145 2.143016 3.452666 13 H 4.875074 4.662252 3.486536 2.137723 2.701344 14 C 3.674893 2.442240 1.343926 2.486092 3.780142 15 H 4.601013 3.453415 2.143042 2.774140 4.221381 16 H 4.047735 2.706110 2.139391 3.487698 4.665303 17 O 5.290503 4.648683 3.694949 3.530286 4.444796 18 S 5.112185 4.254522 3.513351 3.914491 4.918683 19 O 5.940073 4.870129 4.142439 4.840159 6.004838 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494256 0.000000 11 C 3.673909 5.302202 4.656477 2.636188 4.571995 12 H 4.601182 6.001909 4.924588 3.716929 5.560860 13 H 4.042902 5.933753 5.611931 2.436045 4.763695 14 C 4.218958 4.573274 2.638725 4.657204 5.305003 15 H 4.920783 5.561057 3.718882 4.924499 6.003581 16 H 4.881343 4.769044 2.442792 5.614214 5.939578 17 O 5.204537 6.186543 5.148752 4.820427 6.066284 18 S 5.415060 5.897874 4.466133 5.544104 6.340912 19 O 6.456724 6.672109 4.809740 6.706488 7.440176 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 H 1.080616 1.799618 0.000000 14 C 2.941912 2.703057 4.022423 0.000000 15 H 2.704724 2.091493 3.727695 1.080283 0.000000 16 H 4.021913 3.724648 5.102427 1.080273 1.796925 17 O 3.268665 3.090492 3.752458 3.668203 3.497584 18 S 3.981093 3.707818 4.719834 3.222043 3.255925 19 O 4.858189 4.340038 5.692168 3.408913 3.324783 16 17 18 19 16 H 0.000000 17 O 4.318686 0.000000 18 S 3.542853 1.408004 0.000000 19 O 3.373080 2.617075 1.408561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107815 0.5712448 0.5200634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553893218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929609734E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025097 -0.000033363 -0.000031797 2 6 -0.000005615 0.000005641 0.000031477 3 6 -0.000095950 0.000008964 0.000120181 4 6 -0.000132697 0.000006631 0.000083165 5 6 -0.000118345 -0.000039712 0.000036335 6 6 -0.000035577 -0.000047560 -0.000012511 7 1 0.000011724 0.000000369 -0.000005016 8 1 0.000003520 0.000003731 0.000002159 9 1 -0.000013598 -0.000006414 0.000004327 10 1 -0.000000479 -0.000006599 -0.000003052 11 6 -0.000171516 0.000029985 0.000093255 12 1 -0.000016732 0.000004938 0.000009728 13 1 -0.000016369 0.000001309 0.000006605 14 6 -0.000179141 0.000051480 0.000214564 15 1 -0.000024335 0.000003136 0.000022300 16 1 -0.000013453 0.000005350 0.000021254 17 8 0.000455206 0.000079771 -0.000065407 18 16 0.000529290 0.000087354 -0.000384720 19 8 -0.000201030 -0.000155013 -0.000142847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529290 RMS 0.000128004 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 = 0.025741521 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96360 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726842 -1.192882 -0.539031 2 6 0 -1.621569 -1.544297 0.145880 3 6 0 -0.788188 -0.553792 0.849467 4 6 0 -1.186322 0.873950 0.729665 5 6 0 -2.418642 1.168431 -0.021633 6 6 0 -3.141975 0.202499 -0.619664 7 1 0 -3.346140 -1.928277 -1.050705 8 1 0 -1.302922 -2.584062 0.218535 9 1 0 -2.714165 2.216839 -0.073853 10 1 0 -4.050622 0.422869 -1.176979 11 6 0 -0.467981 1.875958 1.263630 12 1 0 0.451895 1.731994 1.812357 13 1 0 -0.742102 2.917320 1.173644 14 6 0 0.279302 -0.953946 1.561032 15 1 0 0.914446 -0.284329 2.122472 16 1 0 0.579701 -1.987220 1.656332 17 8 0 1.969795 1.259409 -0.861751 18 16 0 2.269443 -0.116172 -0.866505 19 8 0 3.194197 -0.965933 -0.229010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 1.089103 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187470 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 C 4.215426 3.778660 2.485507 1.343559 2.440815 12 H 4.918159 4.220246 2.773045 2.142945 3.452695 13 H 4.875060 4.662165 3.486521 2.137711 2.701497 14 C 3.674814 2.442229 1.343869 2.486047 3.779975 15 H 4.600874 3.453376 2.142922 2.773941 4.221039 16 H 4.047693 2.706148 2.139362 3.487670 4.665164 17 O 5.308133 4.666260 3.717854 3.555595 4.469055 18 S 5.121465 4.266666 3.533437 3.933244 4.933776 19 O 5.933491 4.864838 4.146368 4.846976 6.008533 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 C 3.673895 5.302089 4.656300 2.636363 4.572019 12 H 4.601085 6.001648 4.924225 3.717095 5.560809 13 H 4.042969 5.933680 5.611770 2.436382 4.763824 14 C 4.218760 4.573218 2.638752 4.656992 5.304768 15 H 4.920453 5.560954 3.718934 4.924074 6.003200 16 H 4.881178 4.769041 2.442898 5.614019 5.939366 17 O 5.225501 6.201308 5.162361 4.845301 6.086427 18 S 5.426410 5.903594 4.475442 5.559459 6.350604 19 O 6.454837 6.661629 4.800284 6.712887 7.437393 11 12 13 14 15 11 C 0.000000 12 H 1.080739 0.000000 13 H 1.080591 1.799605 0.000000 14 C 2.941978 2.703188 4.022442 0.000000 15 H 2.704728 2.091814 3.727598 1.080282 0.000000 16 H 4.021939 3.724679 5.102418 1.080267 1.796991 17 O 3.292435 3.110982 3.774372 3.691420 3.521715 18 S 3.999943 3.727667 4.736421 3.248917 3.286074 19 O 4.869893 4.355022 5.704520 3.420674 3.345343 16 17 18 19 16 H 0.000000 17 O 4.337477 0.000000 18 S 3.566617 1.407848 0.000000 19 O 3.381292 2.617569 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024578 0.5685132 0.5181597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673113891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517387598E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023766 -0.000032660 -0.000028254 2 6 -0.000006783 0.000003846 0.000032444 3 6 -0.000090324 0.000004870 0.000117335 4 6 -0.000122693 0.000003898 0.000075800 5 6 -0.000109325 -0.000038738 0.000032454 6 6 -0.000032458 -0.000045664 -0.000011902 7 1 0.000011191 0.000000438 -0.000004427 8 1 0.000003116 0.000003380 0.000002376 9 1 -0.000012519 -0.000006105 0.000003841 10 1 -0.000000320 -0.000006255 -0.000002847 11 6 -0.000154362 0.000026787 0.000078990 12 1 -0.000015040 0.000004504 0.000008293 13 1 -0.000014530 0.000001177 0.000005115 14 6 -0.000176911 0.000046046 0.000207726 15 1 -0.000024071 0.000002404 0.000021326 16 1 -0.000013634 0.000004800 0.000020820 17 8 0.000435395 0.000075636 -0.000052085 18 16 0.000504569 0.000089708 -0.000360901 19 8 -0.000205066 -0.000138073 -0.000146106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504569 RMS 0.000121933 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 = 0.027902158 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23289 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725747 -1.194786 -0.540715 2 6 0 -1.622068 -1.544502 0.147609 3 6 0 -0.793702 -0.553004 0.855731 4 6 0 -1.192984 0.874249 0.733833 5 6 0 -2.424475 1.166663 -0.019681 6 6 0 -3.144066 0.199708 -0.620557 7 1 0 -3.341407 -1.930884 -1.055718 8 1 0 -1.301094 -2.583585 0.219878 9 1 0 -2.722467 2.214391 -0.071200 10 1 0 -4.051996 0.418545 -1.179649 11 6 0 -0.476371 1.877463 1.267796 12 1 0 0.442895 1.734870 1.817883 13 1 0 -0.751513 2.918438 1.176729 14 6 0 0.270011 -0.951878 1.573544 15 1 0 0.901748 -0.281256 2.137619 16 1 0 0.571356 -1.984739 1.670275 17 8 0 1.987587 1.264041 -0.863893 18 16 0 2.278573 -0.113215 -0.875080 19 8 0 3.188735 -0.975011 -0.233038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 1.089085 2.133873 3.470302 3.960681 3.392483 8 H 2.130000 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498259 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134017 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 4.917944 4.219973 2.772955 2.142880 3.452726 13 H 4.875021 4.662058 3.486506 2.137700 2.701650 14 C 3.674734 2.442225 1.343816 2.486003 3.779794 15 H 4.600732 3.453344 2.142810 2.773753 4.220684 16 H 4.047641 2.706184 2.139330 3.487640 4.665007 17 O 5.325955 4.684086 3.740899 3.580600 4.493158 18 S 5.130772 4.278958 3.553589 3.951632 4.948581 19 O 5.926556 4.859325 4.150097 4.853252 6.011690 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493199 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 C 3.673873 5.301949 4.656098 2.636547 4.572037 12 H 4.600979 6.001357 4.923837 3.717270 5.560752 13 H 4.043024 5.933574 5.611582 2.436733 4.763945 14 C 4.218549 4.573163 2.638797 4.656756 5.304515 15 H 4.920109 5.560849 3.719000 4.923624 6.002796 16 H 4.880992 4.769031 2.443018 5.613796 5.939126 17 O 5.246512 6.216312 5.176312 4.869922 6.106646 18 S 5.437621 5.909377 4.485051 5.574439 6.360160 19 O 6.452481 6.650809 4.790742 6.718689 7.434127 11 12 13 14 15 11 C 0.000000 12 H 1.080731 0.000000 13 H 1.080567 1.799589 0.000000 14 C 2.942064 2.703369 4.022477 0.000000 15 H 2.704787 2.092257 3.727548 1.080281 0.000000 16 H 4.021981 3.724753 5.102422 1.080263 1.797060 17 O 3.315339 3.130443 3.795238 3.715032 3.546274 18 S 4.018014 3.746623 4.752079 3.276192 3.316662 19 O 4.880790 4.369138 5.715937 3.432669 3.366247 16 17 18 19 16 H 0.000000 17 O 4.356867 0.000000 18 S 3.591104 1.407704 0.000000 19 O 3.390107 2.618031 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942452 0.5658397 0.5162833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844317979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075865868E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022481 -0.000032067 -0.000024829 2 6 -0.000007648 0.000002237 0.000033118 3 6 -0.000084634 0.000001436 0.000114079 4 6 -0.000113294 0.000001627 0.000068925 5 6 -0.000101075 -0.000037772 0.000028916 6 6 -0.000029747 -0.000044021 -0.000011168 7 1 0.000010664 0.000000470 -0.000003859 8 1 0.000002764 0.000003063 0.000002557 9 1 -0.000011537 -0.000005819 0.000003400 10 1 -0.000000204 -0.000005958 -0.000002631 11 6 -0.000138854 0.000023923 0.000066045 12 1 -0.000013508 0.000004117 0.000006991 13 1 -0.000012881 0.000001008 0.000003795 14 6 -0.000173742 0.000041489 0.000199846 15 1 -0.000023696 0.000001785 0.000020241 16 1 -0.000013697 0.000004367 0.000020252 17 8 0.000417508 0.000070973 -0.000040247 18 16 0.000479405 0.000091404 -0.000336050 19 8 -0.000208303 -0.000122262 -0.000149382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479405 RMS 0.000116053 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 = 0.030174740 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50217 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724681 -1.196747 -0.542289 2 6 0 -1.622633 -1.544806 0.149463 3 6 0 -0.799247 -0.552342 0.862053 4 6 0 -1.199462 0.874455 0.737816 5 6 0 -2.430152 1.164838 -0.017839 6 6 0 -3.146095 0.196874 -0.621435 7 1 0 -3.336740 -1.933525 -1.060562 8 1 0 -1.299398 -2.583215 0.221421 9 1 0 -2.730539 2.211897 -0.068726 10 1 0 -4.053318 0.414200 -1.182266 11 6 0 -0.484326 1.878875 1.271435 12 1 0 0.434390 1.737633 1.822772 13 1 0 -0.760316 2.919487 1.179072 14 6 0 0.260529 -0.949984 1.586253 15 1 0 0.888810 -0.278387 2.153020 16 1 0 0.562674 -1.982460 1.684559 17 8 0 2.005529 1.268838 -0.865641 18 16 0 2.287604 -0.110066 -0.883577 19 8 0 3.182892 -0.984029 -0.237344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089933 2.187466 3.497447 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394030 3.962628 3.470309 2.134015 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 4.917705 4.219681 2.772874 2.142821 3.452759 13 H 4.874956 4.661931 3.486491 2.137689 2.701803 14 C 3.674651 2.442228 1.343767 2.485960 3.779596 15 H 4.600586 3.453317 2.142705 2.773576 4.220312 16 H 4.047579 2.706220 2.139295 3.487607 4.664831 17 O 5.344020 4.702190 3.764093 3.605355 4.517173 18 S 5.140073 4.291340 3.573721 3.969613 4.963074 19 O 5.919262 4.853572 4.153608 4.859005 6.014322 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 C 3.673840 5.301780 4.655870 2.636742 4.572048 12 H 4.600865 6.001037 4.923421 3.717455 5.560688 13 H 4.043067 5.933435 5.611367 2.437101 4.764058 14 C 4.218324 4.573109 2.638860 4.656494 5.304241 15 H 4.919749 5.560743 3.719081 4.923145 6.002369 16 H 4.880786 4.769016 2.443152 5.613545 5.938859 17 O 5.267635 6.231610 5.190622 4.894362 6.127013 18 S 5.448671 5.915199 4.494894 5.589030 6.369565 19 O 6.449662 6.639641 4.781086 6.723916 7.430388 11 12 13 14 15 11 C 0.000000 12 H 1.080723 0.000000 13 H 1.080544 1.799570 0.000000 14 C 2.942170 2.703600 4.022528 0.000000 15 H 2.704898 2.092820 3.727545 1.080280 0.000000 16 H 4.022038 3.724869 5.102441 1.080260 1.797132 17 O 3.337457 3.148938 3.815153 3.738982 3.571174 18 S 4.035289 3.764667 4.766815 3.303719 3.347518 19 O 4.890923 4.382440 5.726479 3.444833 3.387415 16 17 18 19 16 H 0.000000 17 O 4.376789 0.000000 18 S 3.616153 1.407573 0.000000 19 O 3.399429 2.618463 1.408179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861667 0.5632266 0.5144336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069498485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.130606185988E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021212 -0.000031561 -0.000021475 2 6 -0.000008205 0.000000813 0.000033495 3 6 -0.000078867 -0.000001335 0.000110293 4 6 -0.000104440 -0.000000182 0.000062458 5 6 -0.000093507 -0.000036797 0.000025664 6 6 -0.000027410 -0.000042603 -0.000010303 7 1 0.000010132 0.000000464 -0.000003305 8 1 0.000002463 0.000002781 0.000002698 9 1 -0.000010639 -0.000005557 0.000002993 10 1 -0.000000126 -0.000005702 -0.000002405 11 6 -0.000124901 0.000021380 0.000054342 12 1 -0.000012131 0.000003776 0.000005810 13 1 -0.000011415 0.000000810 0.000002639 14 6 -0.000169427 0.000037754 0.000190842 15 1 -0.000023180 0.000001278 0.000019046 16 1 -0.000013621 0.000004043 0.000019540 17 8 0.000401280 0.000065622 -0.000029634 18 16 0.000453523 0.000092437 -0.000310100 19 8 -0.000210743 -0.000107422 -0.000152598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453523 RMS 0.000110284 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 = 0.032588916 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77146 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723644 -1.198774 -0.543741 2 6 0 -1.623249 -1.545204 0.151437 3 6 0 -0.804803 -0.551789 0.868401 4 6 0 -1.205765 0.874578 0.741608 5 6 0 -2.435687 1.162953 -0.016107 6 6 0 -3.148076 0.193985 -0.622288 7 1 0 -3.332144 -1.936219 -1.065209 8 1 0 -1.297810 -2.582947 0.223156 9 1 0 -2.738408 2.209351 -0.066431 10 1 0 -4.054610 0.409810 -1.184814 11 6 0 -0.491876 1.880209 1.274563 12 1 0 0.426349 1.740305 1.827043 13 1 0 -0.768564 2.920480 1.180711 14 6 0 0.250910 -0.948228 1.599083 15 1 0 0.875698 -0.275677 2.168570 16 1 0 0.553729 -1.980341 1.699094 17 8 0 2.023683 1.273797 -0.867003 18 16 0 2.296500 -0.106738 -0.891946 19 8 0 3.176663 -0.993011 -0.241955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 1.089049 2.133880 3.470295 3.960638 3.392509 8 H 2.130040 1.089939 2.187465 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 4.917444 4.219369 2.772801 2.142767 3.452795 13 H 4.874866 4.661783 3.486475 2.137679 2.701958 14 C 3.674566 2.442238 1.343722 2.485917 3.779382 15 H 4.600435 3.453297 2.142606 2.773408 4.219922 16 H 4.047510 2.706256 2.139257 3.487572 4.664636 17 O 5.362389 4.720604 3.787443 3.629923 4.541178 18 S 5.149333 4.303750 3.593741 3.987146 4.977228 19 O 5.911602 4.847559 4.156878 4.864253 6.016449 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 C 3.673798 5.301583 4.655615 2.636950 4.572054 12 H 4.600743 6.000685 4.922976 3.717651 5.560619 13 H 4.043100 5.933264 5.611125 2.437489 4.764165 14 C 4.218085 4.573057 2.638942 4.656207 5.303946 15 H 4.919372 5.560635 3.719176 4.922637 6.001917 16 H 4.880560 4.768997 2.443302 5.613267 5.938564 17 O 5.288948 6.247269 5.205309 4.918708 6.147611 18 S 5.459538 5.921034 4.504900 5.603217 6.378807 19 O 6.446389 6.628118 4.771282 6.728595 7.426183 11 12 13 14 15 11 C 0.000000 12 H 1.080715 0.000000 13 H 1.080522 1.799549 0.000000 14 C 2.942295 2.703877 4.022594 0.000000 15 H 2.705060 2.093499 3.727584 1.080278 0.000000 16 H 4.022110 3.725024 5.102473 1.080259 1.797207 17 O 3.358881 3.166542 3.834233 3.763203 3.596309 18 S 4.051760 3.781789 4.780645 3.331331 3.378457 19 O 4.900346 4.394996 5.736218 3.457088 3.408759 16 17 18 19 16 H 0.000000 17 O 4.397162 0.000000 18 S 3.641583 1.407454 0.000000 19 O 3.409145 2.618867 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782464 0.5606768 0.5126097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350656595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109069869E-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 0.000019935 -0.000031116 -0.000018175 2 6 -0.000008450 -0.000000428 0.000033580 3 6 -0.000073036 -0.000003448 0.000105911 4 6 -0.000096079 -0.000001554 0.000056326 5 6 -0.000086542 -0.000035805 0.000022650 6 6 -0.000025414 -0.000041384 -0.000009310 7 1 0.000009589 0.000000422 -0.000002765 8 1 0.000002208 0.000002535 0.000002803 9 1 -0.000009818 -0.000005317 0.000002615 10 1 -0.000000083 -0.000005486 -0.000002169 11 6 -0.000112394 0.000019151 0.000043801 12 1 -0.000010900 0.000003479 0.000004744 13 1 -0.000010122 0.000000597 0.000001636 14 6 -0.000163848 0.000034772 0.000180730 15 1 -0.000022509 0.000000878 0.000017753 16 1 -0.000013395 0.000003818 0.000018687 17 8 0.000386451 0.000059411 -0.000019992 18 16 0.000426815 0.000092867 -0.000283135 19 8 -0.000212406 -0.000093392 -0.000155692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426815 RMS 0.000104584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188876 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04075 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722639 -1.200879 -0.545057 2 6 0 -1.623900 -1.545692 0.153524 3 6 0 -0.810345 -0.551326 0.874743 4 6 0 -1.211901 0.874630 0.745202 5 6 0 -2.441101 1.161004 -0.014486 6 6 0 -3.150023 0.191025 -0.623103 7 1 0 -3.327625 -1.938988 -1.069628 8 1 0 -1.296303 -2.582774 0.225077 9 1 0 -2.746101 2.206747 -0.064315 10 1 0 -4.055894 0.405349 -1.187272 11 6 0 -0.499056 1.881481 1.277199 12 1 0 0.418737 1.742914 1.830716 13 1 0 -0.776318 2.921427 1.181688 14 6 0 0.241216 -0.946570 1.611951 15 1 0 0.862486 -0.273073 2.184162 16 1 0 0.544605 -1.978339 1.713786 17 8 0 2.042113 1.278918 -0.867973 18 16 0 2.305222 -0.103242 -0.900139 19 8 0 3.170037 -1.001981 -0.246899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 1.089031 2.133884 3.470286 3.960598 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922221 9 H 3.441449 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134010 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 4.917159 4.219036 2.772736 2.142718 3.452834 13 H 4.874753 4.661616 3.486458 2.137670 2.702115 14 C 3.674479 2.442256 1.343680 2.485875 3.779152 15 H 4.600280 3.453283 2.142514 2.773249 4.219515 16 H 4.047432 2.706292 2.139217 3.487535 4.664422 17 O 5.381128 4.739360 3.810955 3.654367 4.565255 18 S 5.158515 4.316117 3.613550 4.004190 4.991020 19 O 5.903566 4.841260 4.159881 4.869016 6.018088 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 C 3.673747 5.301357 4.655334 2.637171 4.572055 12 H 4.600613 6.000302 4.922501 3.717860 5.560545 13 H 4.043123 5.933062 5.610857 2.437896 4.764267 14 C 4.217831 4.573006 2.639043 4.655894 5.303631 15 H 4.918978 5.560526 3.719287 4.922099 6.001441 16 H 4.880315 4.768974 2.443469 5.612962 5.938241 17 O 5.310533 6.263360 5.220388 4.943049 6.168531 18 S 5.470196 5.926859 4.514994 5.616984 6.387872 19 O 6.442667 6.616229 4.761288 6.732753 7.421520 11 12 13 14 15 11 C 0.000000 12 H 1.080706 0.000000 13 H 1.080501 1.799524 0.000000 14 C 2.942438 2.704200 4.022674 0.000000 15 H 2.705270 2.094288 3.727662 1.080277 0.000000 16 H 4.022195 3.725216 5.102516 1.080260 1.797284 17 O 3.379703 3.183326 3.852597 3.787618 3.621564 18 S 4.067420 3.797984 4.793591 3.358857 3.409287 19 O 4.909121 4.406879 5.745233 3.469349 3.430182 16 17 18 19 16 H 0.000000 17 O 4.417888 0.000000 18 S 3.667201 1.407347 0.000000 19 O 3.419130 2.619245 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705101 0.5581929 0.5108106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690074707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584988412E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018635 -0.000030709 -0.000014928 2 6 -0.000008400 -0.000001494 0.000033376 3 6 -0.000067168 -0.000004930 0.000100918 4 6 -0.000088181 -0.000002511 0.000050494 5 6 -0.000080123 -0.000034791 0.000019842 6 6 -0.000023726 -0.000040336 -0.000008205 7 1 0.000009030 0.000000345 -0.000002237 8 1 0.000001996 0.000002323 0.000002874 9 1 -0.000009064 -0.000005098 0.000002262 10 1 -0.000000070 -0.000005304 -0.000001920 11 6 -0.000101216 0.000017231 0.000034330 12 1 -0.000009805 0.000003226 0.000003778 13 1 -0.000008991 0.000000377 0.000000775 14 6 -0.000156999 0.000032461 0.000169634 15 1 -0.000021680 0.000000585 0.000016384 16 1 -0.000013016 0.000003675 0.000017701 17 8 0.000372773 0.000052129 -0.000011091 18 16 0.000399346 0.000092838 -0.000255371 19 8 -0.000213342 -0.000080015 -0.000158616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000098951 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 = 0.038037434 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31004 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721668 -1.203074 -0.546222 2 6 0 -1.624570 -1.546264 0.155717 3 6 0 -0.815847 -0.550933 0.881043 4 6 0 -1.217880 0.874623 0.748589 5 6 0 -2.446410 1.158985 -0.012975 6 6 0 -3.151955 0.187978 -0.623868 7 1 0 -3.323193 -1.941856 -1.073783 8 1 0 -1.294848 -2.582686 0.227178 9 1 0 -2.753649 2.204076 -0.062383 10 1 0 -4.057198 0.400788 -1.189620 11 6 0 -0.505903 1.882711 1.279358 12 1 0 0.411519 1.745489 1.833809 13 1 0 -0.783641 2.922341 1.182041 14 6 0 0.231516 -0.944970 1.624773 15 1 0 0.849252 -0.270523 2.199681 16 1 0 0.535393 -1.976406 1.728536 17 8 0 2.060887 1.284196 -0.868537 18 16 0 2.313731 -0.099589 -0.908110 19 8 0 3.163004 -1.010967 -0.252205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 1.089013 2.133888 3.470273 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497886 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470289 2.134009 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 4.916852 4.218684 2.772678 2.142674 3.452876 13 H 4.874618 4.661431 3.486441 2.137661 2.702275 14 C 3.674389 2.442281 1.343640 2.485833 3.778906 15 H 4.600121 3.453274 2.142426 2.773097 4.219091 16 H 4.047346 2.706330 2.139174 3.487496 4.664191 17 O 5.400299 4.758487 3.834622 3.678744 4.589487 18 S 5.167580 4.328373 3.633047 4.020698 5.004420 19 O 5.895144 4.834647 4.162588 4.873314 6.019257 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457674 4.305695 2.494344 0.000000 11 C 3.673687 5.301104 4.655028 2.637405 4.572051 12 H 4.600474 5.999890 4.921997 3.718082 5.560466 13 H 4.043138 5.932831 5.610564 2.438325 4.764366 14 C 4.217562 4.572957 2.639162 4.655556 5.303295 15 H 4.918568 5.560415 3.719413 4.921532 6.000940 16 H 4.880050 4.768948 2.443652 5.612630 5.937893 17 O 5.332474 6.279956 5.235869 4.967477 6.189868 18 S 5.480621 5.932647 4.525096 5.630317 6.396746 19 O 6.438502 6.603960 4.751059 6.736418 7.416409 11 12 13 14 15 11 C 0.000000 12 H 1.080698 0.000000 13 H 1.080482 1.799497 0.000000 14 C 2.942597 2.704564 4.022767 0.000000 15 H 2.705524 2.095180 3.727777 1.080275 0.000000 16 H 4.022292 3.725443 5.102571 1.080263 1.797365 17 O 3.400012 3.199356 3.870366 3.812135 3.646803 18 S 4.082262 3.813246 4.805675 3.386116 3.439808 19 O 4.917310 4.418165 5.753607 3.481526 3.451587 16 17 18 19 16 H 0.000000 17 O 4.438856 0.000000 18 S 3.692807 1.407251 0.000000 19 O 3.429249 2.619599 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629850 0.5557786 0.5090354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090609967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034328395E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017310 -0.000030322 -0.000011756 2 6 -0.000008075 -0.000002394 0.000032895 3 6 -0.000061310 -0.000005817 0.000095361 4 6 -0.000080724 -0.000003085 0.000044912 5 6 -0.000074201 -0.000033750 0.000017223 6 6 -0.000022313 -0.000039435 -0.000006999 7 1 0.000008455 0.000000236 -0.000001725 8 1 0.000001826 0.000002145 0.000002907 9 1 -0.000008367 -0.000004900 0.000001931 10 1 -0.000000086 -0.000005154 -0.000001660 11 6 -0.000091252 0.000015615 0.000025842 12 1 -0.000008835 0.000003013 0.000002904 13 1 -0.000008010 0.000000162 0.000000044 14 6 -0.000148950 0.000030730 0.000157750 15 1 -0.000020698 0.000000388 0.000014961 16 1 -0.000012495 0.000003600 0.000016611 17 8 0.000359993 0.000043597 -0.000002732 18 16 0.000371346 0.000092523 -0.000227127 19 8 -0.000213614 -0.000067152 -0.000161341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371346 RMS 0.000093418 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 = 0.041205990 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57932 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720733 -1.205373 -0.547222 2 6 0 -1.625239 -1.546916 0.158007 3 6 0 -0.821278 -0.550586 0.887262 4 6 0 -1.223708 0.874572 0.751756 5 6 0 -2.451633 1.156893 -0.011577 6 6 0 -3.153886 0.184826 -0.624571 7 1 0 -3.318854 -1.944848 -1.077638 8 1 0 -1.293413 -2.582675 0.229451 9 1 0 -2.761080 2.201332 -0.060639 10 1 0 -4.058547 0.396096 -1.191835 11 6 0 -0.512451 1.883918 1.281049 12 1 0 0.404661 1.748064 1.836333 13 1 0 -0.790597 2.923238 1.181804 14 6 0 0.221880 -0.943382 1.637463 15 1 0 0.836081 -0.267970 2.215015 16 1 0 0.526188 -1.974491 1.743242 17 8 0 2.080066 1.289621 -0.868668 18 16 0 2.321985 -0.095792 -0.915814 19 8 0 3.155553 -1.019997 -0.257906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470257 3.960486 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 H 3.441516 3.922666 3.497772 2.187188 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 4.916525 4.218314 2.772627 2.142634 3.452923 13 H 4.874462 4.661230 3.486424 2.137652 2.702438 14 C 3.674297 2.442313 1.343603 2.485791 3.778645 15 H 4.599957 3.453271 2.142345 2.772951 4.218651 16 H 4.047254 2.706368 2.139129 3.487455 4.663944 17 O 5.419963 4.778001 3.858426 3.703102 4.613948 18 S 5.176489 4.340441 3.652126 4.036624 5.017400 19 O 5.886324 4.827691 4.164966 4.877165 6.019972 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 C 3.673620 5.300826 4.654698 2.637653 4.572043 12 H 4.600329 5.999450 4.921466 3.718316 5.560383 13 H 4.043145 5.932573 5.610247 2.438773 4.764463 14 C 4.217280 4.572910 2.639298 4.655194 5.302941 15 H 4.918141 5.560303 3.719552 4.920938 6.000417 16 H 4.879768 4.768919 2.443850 5.612274 5.937521 17 O 5.354849 6.297126 5.251752 4.992076 6.211715 18 S 5.490787 5.938372 4.535121 5.643196 6.405415 19 O 6.433900 6.591302 4.740546 6.739616 7.410856 11 12 13 14 15 11 C 0.000000 12 H 1.080690 0.000000 13 H 1.080464 1.799468 0.000000 14 C 2.942770 2.704966 4.022870 0.000000 15 H 2.705818 2.096168 3.727924 1.080274 0.000000 16 H 4.022401 3.725702 5.102635 1.080268 1.797447 17 O 3.419885 3.214682 3.887653 3.836645 3.671878 18 S 4.096277 3.827565 4.816919 3.412927 3.469819 19 O 4.924973 4.428928 5.761420 3.493527 3.472871 16 17 18 19 16 H 0.000000 17 O 4.459937 0.000000 18 S 3.718196 1.407167 0.000000 19 O 3.439363 2.619931 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556997 0.5534378 0.5072840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2555961227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457536392E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015975 -0.000029933 -0.000008684 2 6 -0.000007492 -0.000003134 0.000032159 3 6 -0.000055532 -0.000006162 0.000089298 4 6 -0.000073703 -0.000003315 0.000039582 5 6 -0.000068739 -0.000032680 0.000014788 6 6 -0.000021152 -0.000038652 -0.000005713 7 1 0.000007866 0.000000099 -0.000001239 8 1 0.000001691 0.000001998 0.000002912 9 1 -0.000007727 -0.000004721 0.000001620 10 1 -0.000000123 -0.000005031 -0.000001394 11 6 -0.000082390 0.000014288 0.000018244 12 1 -0.000007980 0.000002840 0.000002112 13 1 -0.000007162 -0.000000039 -0.000000576 14 6 -0.000139849 0.000029496 0.000145334 15 1 -0.000019582 0.000000279 0.000013521 16 1 -0.000011847 0.000003577 0.000015442 17 8 0.000347878 0.000033630 0.000005247 18 16 0.000343128 0.000092189 -0.000198844 19 8 -0.000213261 -0.000054729 -0.000163809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 RMS 0.000088042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 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 = 0.044765523 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84861 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719836 -1.207787 -0.548038 2 6 0 -1.625885 -1.547641 0.160385 3 6 0 -0.826609 -0.550265 0.893363 4 6 0 -1.229391 0.874490 0.754692 5 6 0 -2.456788 1.154723 -0.010295 6 6 0 -3.155835 0.181554 -0.625197 7 1 0 -3.314619 -1.947988 -1.081155 8 1 0 -1.291965 -2.582729 0.231885 9 1 0 -2.768423 2.198507 -0.059089 10 1 0 -4.059970 0.391242 -1.193890 11 6 0 -0.518734 1.885124 1.282281 12 1 0 0.398135 1.750674 1.838294 13 1 0 -0.797248 2.924132 1.181004 14 6 0 0.212382 -0.941764 1.649935 15 1 0 0.823060 -0.265358 2.230051 16 1 0 0.517090 -1.972546 1.757806 17 8 0 2.099700 1.295179 -0.868323 18 16 0 2.329945 -0.091862 -0.923209 19 8 0 3.147671 -1.029094 -0.264030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184027 3.393833 3.962031 3.470256 2.134009 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 4.916179 4.217928 2.772582 2.142599 3.452973 13 H 4.874288 4.661015 3.486406 2.137643 2.702605 14 C 3.674202 2.442350 1.343568 2.485750 3.778372 15 H 4.599789 3.453273 2.142268 2.772813 4.218196 16 H 4.047156 2.706407 2.139082 3.487413 4.663683 17 O 5.440161 4.797901 3.882329 3.727466 4.638698 18 S 5.185203 4.352248 3.670681 4.051921 5.029931 19 O 5.877094 4.820359 4.166981 4.880584 6.020249 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 C 3.673545 5.300524 4.654346 2.637914 4.572031 12 H 4.600177 5.998985 4.920911 3.718563 5.560297 13 H 4.043146 5.932291 5.609910 2.439240 4.764558 14 C 4.216985 4.572863 2.639449 4.654812 5.302570 15 H 4.917700 5.560190 3.719705 4.920319 5.999873 16 H 4.879470 4.768888 2.444061 5.611897 5.937128 17 O 5.377725 6.314925 5.268018 5.016919 6.234150 18 S 5.500669 5.944010 4.544985 5.655604 6.413866 19 O 6.428865 6.578240 4.729701 6.742372 7.404869 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.080446 1.799437 0.000000 14 C 2.942957 2.705403 4.022984 0.000000 15 H 2.706150 2.097241 3.728102 1.080271 0.000000 16 H 4.022521 3.725989 5.102709 1.080275 1.797532 17 O 3.439379 3.229330 3.904553 3.861024 3.696620 18 S 4.109457 3.840929 4.827346 3.439110 3.499122 19 O 4.932167 4.439238 5.768753 3.505254 3.493930 16 17 18 19 16 H 0.000000 17 O 4.480986 0.000000 18 S 3.743162 1.407092 0.000000 19 O 3.449331 2.620240 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486848 0.5511756 0.5055567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0090948688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855225726E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014647 -0.000029522 -0.000005761 2 6 -0.000006677 -0.000003719 0.000031196 3 6 -0.000049896 -0.000006036 0.000082867 4 6 -0.000067109 -0.000003243 0.000034498 5 6 -0.000063714 -0.000031589 0.000012543 6 6 -0.000020202 -0.000037971 -0.000004377 7 1 0.000007267 -0.000000060 -0.000000784 8 1 0.000001590 0.000001886 0.000002883 9 1 -0.000007142 -0.000004561 0.000001337 10 1 -0.000000180 -0.000004932 -0.000001120 11 6 -0.000074523 0.000013241 0.000011440 12 1 -0.000007228 0.000002702 0.000001395 13 1 -0.000006437 -0.000000217 -0.000001097 14 6 -0.000129924 0.000028682 0.000132674 15 1 -0.000018354 0.000000244 0.000012084 16 1 -0.000011087 0.000003599 0.000014221 17 8 0.000336208 0.000022090 0.000012968 18 16 0.000315164 0.000092013 -0.000170930 19 8 -0.000212403 -0.000042608 -0.000166039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336208 RMS 0.000082907 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 = 0.048836521 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11789 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766643 -1.137190 -0.432178 2 6 0 -1.612239 -1.553235 0.144116 3 6 0 -0.632350 -0.604050 0.661486 4 6 0 -0.931628 0.813380 0.528729 5 6 0 -2.175112 1.198094 -0.124474 6 6 0 -3.057732 0.272239 -0.573665 7 1 0 -3.505226 -1.847510 -0.804349 8 1 0 -1.384359 -2.612418 0.255841 9 1 0 -2.372618 2.265557 -0.228733 10 1 0 -3.994814 0.555498 -1.047493 11 6 0 0.011769 1.761250 0.853765 12 1 0 0.818508 1.591679 1.558849 13 1 0 -0.093420 2.798968 0.557712 14 6 0 0.594652 -1.039286 1.109595 15 1 0 1.197606 -0.470819 1.810914 16 1 0 0.849648 -2.091423 1.129951 17 8 0 1.399293 1.190536 -0.523164 18 16 0 1.930268 -0.169359 -0.579489 19 8 0 3.206408 -0.647280 -0.148238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 C 2.456734 1.459043 0.000000 4 C 2.845231 2.492393 1.454751 0.000000 5 C 2.428608 2.821131 2.499114 1.456342 0.000000 6 C 1.446113 2.436600 2.859364 2.455285 1.355727 7 H 1.090216 2.137658 3.456629 3.934570 3.392217 8 H 2.135504 1.089164 2.182569 3.466341 3.910234 9 H 3.431520 3.911568 3.472127 2.181518 1.090576 10 H 2.179956 3.397551 3.946052 3.454575 2.139207 11 C 4.215942 3.758565 2.458964 1.376264 2.461005 12 H 4.925872 4.219062 2.780553 2.174827 3.456913 13 H 4.859973 4.628125 3.446991 2.155457 2.713231 14 C 3.699317 2.463059 1.376868 2.469677 3.768340 15 H 4.603344 3.441667 2.165104 2.797643 4.231576 16 H 4.053192 2.705994 2.151292 3.460100 4.641517 17 O 4.773008 4.128301 2.958295 2.584941 3.596580 18 S 4.797850 3.871443 2.880275 3.222479 4.350990 19 O 5.999831 4.911781 3.923466 4.440175 5.689177 6 7 8 9 10 6 C 0.000000 7 H 2.178716 0.000000 8 H 3.436496 2.491417 0.000000 9 H 2.135808 4.304818 5.000611 0.000000 10 H 1.087599 2.464399 4.306837 2.495234 0.000000 11 C 3.698181 5.304879 4.629866 2.666726 4.595795 12 H 4.616684 6.008943 4.921878 3.719253 5.570885 13 H 4.056047 5.923292 5.571422 2.469365 4.778150 14 C 4.230056 4.596238 2.668356 4.638728 5.315973 15 H 4.934193 5.554413 3.697464 4.939070 6.015401 16 H 4.874098 4.771366 2.454850 5.586797 5.934330 17 O 4.550922 5.776080 4.776822 3.933150 5.456610 18 S 5.007513 5.693096 4.201555 4.956477 5.987574 19 O 6.345547 6.849603 5.010009 6.294174 7.356150 11 12 13 14 15 11 C 0.000000 12 H 1.084769 0.000000 13 H 1.084238 1.814230 0.000000 14 C 2.871968 2.678417 3.938300 0.000000 15 H 2.702680 2.112144 3.732127 1.085613 0.000000 16 H 3.952393 3.708122 5.013258 1.082788 1.791966 17 O 2.036387 2.198409 2.446126 2.878447 2.872055 18 S 3.076054 2.984921 3.768222 2.322423 2.518273 19 O 4.124409 3.691768 4.823262 2.925249 2.811530 16 17 18 19 16 H 0.000000 17 O 3.715664 0.000000 18 S 2.790028 1.460966 0.000000 19 O 3.045265 2.604574 1.429308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253782 0.6935004 0.5933541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699066509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.021079 -0.003764 -0.017997 Rot= 0.999996 -0.000245 -0.001394 0.002336 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) = -0.392567306278E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161782 0.000283257 0.000021844 2 6 0.000268807 0.000151215 0.000261580 3 6 -0.000450352 0.000344622 -0.000531619 4 6 -0.000247128 -0.000762133 -0.000500899 5 6 0.000484430 -0.000001083 0.000214688 6 6 -0.000015748 -0.000256160 0.000087431 7 1 0.000005230 0.000003318 0.000008742 8 1 0.000003927 0.000009006 0.000009908 9 1 0.000025641 -0.000005852 0.000005982 10 1 0.000006016 0.000011828 0.000018389 11 6 0.002627554 -0.000547029 -0.001931023 12 1 -0.000188275 0.000057420 0.000056833 13 1 0.000151266 -0.000073090 -0.000171191 14 6 0.001708521 0.000537045 -0.001638824 15 1 -0.000117666 -0.000117422 0.000042037 16 1 0.000047036 0.000020862 -0.000087560 17 8 -0.002300148 0.001053714 0.002086548 18 16 -0.001718121 -0.001087735 0.001863091 19 8 -0.000129209 0.000378218 0.000184045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627554 RMS 0.000812645 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 = 0.000004478 at pt 37 Maximum DWI gradient std dev = 0.076072789 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767229 -1.135765 -0.431780 2 6 0 -1.611179 -1.552108 0.145565 3 6 0 -0.633485 -0.602342 0.658321 4 6 0 -0.931317 0.809605 0.525530 5 6 0 -2.172451 1.197610 -0.123298 6 6 0 -3.057597 0.271247 -0.572865 7 1 0 -3.504736 -1.847470 -0.803610 8 1 0 -1.383902 -2.611335 0.257006 9 1 0 -2.370299 2.264917 -0.227633 10 1 0 -3.994391 0.556721 -1.045769 11 6 0 0.029207 1.755594 0.838086 12 1 0 0.814883 1.591027 1.568681 13 1 0 -0.075506 2.792149 0.535991 14 6 0 0.605557 -1.034735 1.096082 15 1 0 1.193221 -0.474784 1.817408 16 1 0 0.855475 -2.088263 1.119205 17 8 0 1.386404 1.195065 -0.510731 18 16 0 1.924842 -0.171661 -0.573979 19 8 0 3.205820 -0.645223 -0.147158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454735 1.456317 0.000000 4 C 2.841035 2.486820 1.449114 0.000000 5 C 2.427666 2.819266 2.493826 1.453251 0.000000 6 C 1.443573 2.435753 2.855748 2.453032 1.357845 7 H 1.090274 2.138628 3.454224 3.930540 3.392686 8 H 2.136662 1.089053 2.181796 3.461180 3.908261 9 H 3.429850 3.909632 3.467364 2.180793 1.090493 10 H 2.178857 3.397961 3.942466 3.451862 2.140364 11 C 4.218124 3.756507 2.455878 1.383905 2.466354 12 H 4.926334 4.217859 2.781616 2.178990 3.455681 13 H 4.859060 4.624208 3.442219 2.159399 2.715584 14 C 3.704087 2.466795 1.383411 2.467611 3.766640 15 H 4.602272 3.438073 2.167166 2.798618 4.229774 16 H 4.054231 2.705516 2.153457 3.455823 4.637791 17 O 4.763577 4.118639 2.945726 2.567926 3.579882 18 S 4.792207 3.863525 2.872122 3.213945 4.343480 19 O 5.999913 4.910357 3.923123 4.436771 5.685279 6 7 8 9 10 6 C 0.000000 7 H 2.177645 0.000000 8 H 3.434999 2.491251 0.000000 9 H 2.136887 4.304698 4.998569 0.000000 10 H 1.087528 2.465469 4.306792 2.494986 0.000000 11 C 3.704379 5.307163 4.626511 2.674471 4.601689 12 H 4.617807 6.009170 4.920873 3.718368 5.570839 13 H 4.059234 5.922855 5.566631 2.475312 4.780875 14 C 4.231982 4.600421 2.673512 4.636340 5.317874 15 H 4.933500 5.552008 3.693408 4.938303 6.014408 16 H 4.872630 4.771440 2.455972 5.582989 5.933317 17 O 4.539432 5.767672 4.769979 3.916318 5.444878 18 S 5.002086 5.686948 4.194083 4.950263 5.982511 19 O 6.344410 6.848933 5.009441 6.290349 7.354944 11 12 13 14 15 11 C 0.000000 12 H 1.085421 0.000000 13 H 1.084745 1.817123 0.000000 14 C 2.860888 2.676152 3.927161 0.000000 15 H 2.699739 2.114847 3.731561 1.085912 0.000000 16 H 3.941699 3.706865 5.002528 1.083012 1.790216 17 O 1.993862 2.192573 2.404888 2.857197 2.871576 18 S 3.049864 2.988322 3.744007 2.296630 2.519104 19 O 4.101890 3.696146 4.800970 2.908390 2.817645 16 17 18 19 16 H 0.000000 17 O 3.703893 0.000000 18 S 2.771964 1.470325 0.000000 19 O 3.034825 2.613258 1.430853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385369 0.6958881 0.5946072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9866019153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464855217075E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319291 0.000587861 0.000060913 2 6 0.000515340 0.000379240 0.000576185 3 6 -0.000806180 0.000664481 -0.001175519 4 6 -0.000321300 -0.001533220 -0.001147518 5 6 0.001006520 -0.000077333 0.000501883 6 6 -0.000019871 -0.000516160 0.000223113 7 1 0.000016210 0.000003546 0.000015938 8 1 0.000011954 0.000025615 0.000026078 9 1 0.000060146 -0.000016231 0.000024474 10 1 0.000012217 0.000031008 0.000040150 11 6 0.006174576 -0.001629653 -0.004927384 12 1 -0.000297999 0.000064550 0.000184875 13 1 0.000426697 -0.000160698 -0.000504005 14 6 0.003901119 0.001436936 -0.004125334 15 1 -0.000219740 -0.000199937 0.000138792 16 1 0.000134820 0.000072831 -0.000246310 17 8 -0.005706324 0.002456730 0.005301412 18 16 -0.004326955 -0.002412017 0.004571757 19 8 -0.000241937 0.000822451 0.000460500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174576 RMS 0.001974697 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038301398 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768003 -1.134185 -0.431537 2 6 0 -1.609991 -1.550936 0.147150 3 6 0 -0.635269 -0.600516 0.655031 4 6 0 -0.931651 0.805494 0.522286 5 6 0 -2.169798 1.197173 -0.121860 6 6 0 -3.057590 0.269931 -0.572162 7 1 0 -3.504110 -1.847515 -0.803176 8 1 0 -1.383392 -2.610255 0.257929 9 1 0 -2.368164 2.264243 -0.226644 10 1 0 -3.993881 0.557887 -1.044432 11 6 0 0.047224 1.750106 0.822504 12 1 0 0.809642 1.591533 1.579579 13 1 0 -0.059550 2.786011 0.516681 14 6 0 0.616688 -1.030142 1.083172 15 1 0 1.187446 -0.479571 1.825374 16 1 0 0.860315 -2.085317 1.110121 17 8 0 1.373291 1.200669 -0.498477 18 16 0 1.919844 -0.174304 -0.568816 19 8 0 3.205486 -0.643533 -0.146064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452343 1.453039 0.000000 4 C 2.836252 2.480652 1.443027 0.000000 5 C 2.426722 2.817420 2.487976 1.449601 0.000000 6 C 1.440547 2.434853 2.851547 2.450359 1.360414 7 H 1.090325 2.139806 3.451322 3.925921 3.393333 8 H 2.138059 1.088934 2.180924 3.455619 3.906301 9 H 3.427997 3.907702 3.462241 2.180003 1.090397 10 H 2.177504 3.398519 3.938318 3.448647 2.141753 11 C 4.221049 3.754908 2.453419 1.393061 2.472397 12 H 4.926832 4.216822 2.783458 2.183536 3.453618 13 H 4.858268 4.620555 3.437900 2.164033 2.717588 14 C 3.709623 2.470923 1.391143 2.466071 3.765307 15 H 4.600842 3.433643 2.169475 2.800001 4.227798 16 H 4.055373 2.704678 2.156041 3.451591 4.634016 17 O 4.754612 4.109517 2.934137 2.551642 3.563051 18 S 4.787079 3.855834 2.864972 3.206483 4.336576 19 O 6.000400 4.908989 3.923647 4.434216 5.681766 6 7 8 9 10 6 C 0.000000 7 H 2.176310 0.000000 8 H 3.433288 2.491016 0.000000 9 H 2.138217 4.304569 4.996531 0.000000 10 H 1.087474 2.466584 4.306730 2.494672 0.000000 11 C 3.711588 5.310150 4.623652 2.683123 4.608402 12 H 4.618669 6.009412 4.920487 3.716642 5.570251 13 H 4.062571 5.922549 5.562302 2.480821 4.783364 14 C 4.234458 4.605148 2.679199 4.634428 5.320327 15 H 4.932571 5.548986 3.688618 4.937778 6.013174 16 H 4.871062 4.771316 2.456830 5.579308 5.932271 17 O 4.528179 5.759627 4.763884 3.899175 5.433026 18 S 4.997220 5.681007 4.186733 4.944755 5.977831 19 O 6.343666 6.848361 5.008892 6.287068 7.354003 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.085370 1.819897 0.000000 14 C 2.849914 2.675226 3.916788 0.000000 15 H 2.697649 2.119582 3.732520 1.086165 0.000000 16 H 3.931196 3.707045 4.992810 1.083270 1.788021 17 O 1.950724 2.188331 2.365775 2.837354 2.873678 18 S 3.024207 2.994384 3.722871 2.271506 2.522249 19 O 4.079491 3.703166 4.781367 2.891775 2.825940 16 17 18 19 16 H 0.000000 17 O 3.694379 0.000000 18 S 2.755613 1.481289 0.000000 19 O 3.025982 2.623398 1.432400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508695 0.6981058 0.5957354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747772493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611382777066E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592764 0.001040667 0.000068966 2 6 0.000865824 0.000710589 0.001042656 3 6 -0.001428732 0.001085858 -0.002074608 4 6 -0.000582224 -0.002610377 -0.002018967 5 6 0.001682205 -0.000182398 0.000984695 6 6 -0.000063463 -0.000965738 0.000377370 7 1 0.000035839 0.000000385 0.000016039 8 1 0.000025247 0.000049365 0.000039385 9 1 0.000103072 -0.000033032 0.000045166 10 1 0.000024885 0.000056121 0.000055745 11 6 0.011160137 -0.003108910 -0.009059886 12 1 -0.000466706 0.000104817 0.000415087 13 1 0.000734110 -0.000278201 -0.000870199 14 6 0.006871333 0.002709913 -0.007326354 15 1 -0.000386075 -0.000324254 0.000334236 16 1 0.000222097 0.000136803 -0.000414489 17 8 -0.010471240 0.004934147 0.009620008 18 16 -0.007499410 -0.004564876 0.007902568 19 8 -0.000234136 0.001239122 0.000862579 ------------------------------------------------------------------- Cartesian Forces: Max 0.011160137 RMS 0.003560960 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016173367 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768954 -1.132480 -0.431421 2 6 0 -1.608681 -1.549744 0.148853 3 6 0 -0.637555 -0.598730 0.651625 4 6 0 -0.932516 0.801230 0.518976 5 6 0 -2.167157 1.196805 -0.120191 6 6 0 -3.057692 0.268338 -0.571534 7 1 0 -3.503377 -1.847634 -0.802987 8 1 0 -1.382869 -2.609218 0.258631 9 1 0 -2.366192 2.263562 -0.225763 10 1 0 -3.993295 0.559011 -1.043441 11 6 0 0.065695 1.744768 0.807024 12 1 0 0.803087 1.593043 1.590873 13 1 0 -0.045292 2.780511 0.499560 14 6 0 0.627933 -1.025562 1.070870 15 1 0 1.180639 -0.484964 1.834185 16 1 0 0.864476 -2.082560 1.102224 17 8 0 1.360035 1.207186 -0.486368 18 16 0 1.915206 -0.177238 -0.563959 19 8 0 3.205348 -0.642127 -0.144952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362740 0.000000 3 C 2.449640 1.449239 0.000000 4 C 2.831076 2.474120 1.436832 0.000000 5 C 2.425818 2.815637 2.481800 1.445459 0.000000 6 C 1.437112 2.433930 2.846926 2.447358 1.363384 7 H 1.090360 2.141171 3.447984 3.920892 3.394158 8 H 2.139663 1.088819 2.179908 3.449892 3.904411 9 H 3.426020 3.905824 3.456980 2.179100 1.090289 10 H 2.175942 3.399235 3.933778 3.445024 2.143351 11 C 4.224634 3.753736 2.451672 1.403446 2.479036 12 H 4.927232 4.215822 2.785948 2.188206 3.450665 13 H 4.857629 4.617174 3.434119 2.169123 2.719288 14 C 3.715797 2.475343 1.399789 2.465108 3.764315 15 H 4.599079 3.428470 2.171916 2.801695 4.225597 16 H 4.056665 2.703574 2.158908 3.447550 4.630262 17 O 4.746114 4.100908 2.923478 2.536002 3.546163 18 S 4.782406 3.848331 2.858651 3.199948 4.330197 19 O 6.001233 4.907644 3.924834 4.432381 5.678564 6 7 8 9 10 6 C 0.000000 7 H 2.174752 0.000000 8 H 3.431404 2.490702 0.000000 9 H 2.139778 4.304453 4.994552 0.000000 10 H 1.087447 2.467748 4.306669 2.494305 0.000000 11 C 3.719653 5.313734 4.621284 2.692559 4.615804 12 H 4.619141 6.009531 4.920597 3.714039 5.569032 13 H 4.066056 5.922391 5.558448 2.485942 4.785671 14 C 4.237393 4.610300 2.685335 4.632966 5.323245 15 H 4.931369 5.545409 3.683259 4.937387 6.011673 16 H 4.869454 4.771075 2.457555 5.575799 5.931249 17 O 4.517189 5.751952 4.758517 3.881831 5.421126 18 S 4.992826 5.675244 4.179531 4.939863 5.973470 19 O 6.343232 6.847865 5.008400 6.284236 7.353264 11 12 13 14 15 11 C 0.000000 12 H 1.086823 0.000000 13 H 1.086101 1.822303 0.000000 14 C 2.839094 2.675477 3.907149 0.000000 15 H 2.696268 2.125997 3.734629 1.086453 0.000000 16 H 3.920923 3.708451 4.984008 1.083596 1.785509 17 O 1.907138 2.184950 2.328594 2.818887 2.877589 18 S 2.999065 3.002333 3.704443 2.247085 2.526930 19 O 4.057210 3.712134 4.764085 2.875468 2.835689 16 17 18 19 16 H 0.000000 17 O 3.686683 0.000000 18 S 2.740520 1.493608 0.000000 19 O 3.018274 2.634711 1.433930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624160 0.7001754 0.5967485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391670912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.853458843460E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997893 0.001635582 0.000042589 2 6 0.001326219 0.001104105 0.001655784 3 6 -0.002312621 0.001482658 -0.003220097 4 6 -0.001056704 -0.003869224 -0.003125686 5 6 0.002482338 -0.000270225 0.001659841 6 6 -0.000152534 -0.001617186 0.000547725 7 1 0.000063506 -0.000006510 0.000008658 8 1 0.000040443 0.000075590 0.000046731 9 1 0.000150476 -0.000053121 0.000064041 10 1 0.000044334 0.000086362 0.000062530 11 6 0.017386253 -0.004874165 -0.014095486 12 1 -0.000709512 0.000194983 0.000708629 13 1 0.001039129 -0.000401634 -0.001225301 14 6 0.010476563 0.004230325 -0.010974219 15 1 -0.000616426 -0.000494220 0.000602841 16 1 0.000307451 0.000204149 -0.000583655 17 8 -0.016366126 0.008560351 0.014818502 18 16 -0.011000295 -0.007605967 0.011633461 19 8 -0.000104600 0.001618149 0.001373111 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386253 RMS 0.005497428 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358368 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770049 -1.130698 -0.431387 2 6 0 -1.607283 -1.548562 0.150649 3 6 0 -0.640108 -0.597154 0.648123 4 6 0 -0.933710 0.797048 0.515580 5 6 0 -2.164542 1.196514 -0.118344 6 6 0 -3.057873 0.266544 -0.570948 7 1 0 -3.502560 -1.847812 -0.802975 8 1 0 -1.382372 -2.608254 0.259150 9 1 0 -2.364348 2.262900 -0.224987 10 1 0 -3.992644 0.560118 -1.042732 11 6 0 0.084472 1.739501 0.791597 12 1 0 0.795495 1.595413 1.601964 13 1 0 -0.032422 2.775529 0.484302 14 6 0 0.639167 -1.021028 1.059088 15 1 0 1.173152 -0.490779 1.843276 16 1 0 0.868251 -2.079967 1.095019 17 8 0 1.346684 1.214470 -0.474344 18 16 0 1.910824 -0.180423 -0.559331 19 8 0 3.205361 -0.640909 -0.143819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365797 0.000000 3 C 2.446765 1.445022 0.000000 4 C 2.825790 2.467542 1.430932 0.000000 5 C 2.424985 2.813955 2.475604 1.440965 0.000000 6 C 1.433389 2.433007 2.842129 2.444186 1.366652 7 H 1.090368 2.142667 3.444338 3.915720 3.395134 8 H 2.141416 1.088717 2.178711 3.444290 3.902635 9 H 3.423989 3.904036 3.451845 2.178047 1.090171 10 H 2.174245 3.400094 3.929092 3.441155 2.145099 11 C 4.228713 3.752893 2.450623 1.414601 2.486140 12 H 4.927402 4.214764 2.788927 2.192662 3.446795 13 H 4.857128 4.614030 3.430904 2.174324 2.720736 14 C 3.722404 2.479938 1.408937 2.464699 3.763591 15 H 4.597002 3.422677 2.174309 2.803595 4.223164 16 H 4.058110 2.702313 2.161850 3.443839 4.626598 17 O 4.738054 4.092785 2.913633 2.520791 3.529273 18 S 4.778072 3.840958 2.852869 3.194097 4.324238 19 O 6.002342 4.906331 3.926412 4.431075 5.675617 6 7 8 9 10 6 C 0.000000 7 H 2.173036 0.000000 8 H 3.429407 2.490297 0.000000 9 H 2.141519 4.304364 4.992676 0.000000 10 H 1.087457 2.468966 4.306623 2.493897 0.000000 11 C 3.728333 5.317732 4.619318 2.702611 4.623698 12 H 4.619078 6.009393 4.921084 3.710511 5.567093 13 H 4.069633 5.922349 5.555014 2.490734 4.787821 14 C 4.240632 4.615707 2.691803 4.631860 5.326475 15 H 4.929867 5.541342 3.677480 4.937040 6.009898 16 H 4.867855 4.770772 2.458265 5.572486 5.930289 17 O 4.506443 5.744627 4.753838 3.864343 5.409221 18 S 4.988774 5.669592 4.172459 4.935454 5.969340 19 O 6.343028 6.847430 5.008006 6.281747 7.352672 11 12 13 14 15 11 C 0.000000 12 H 1.087662 0.000000 13 H 1.086944 1.824086 0.000000 14 C 2.828384 2.676735 3.898108 0.000000 15 H 2.695440 2.133788 3.737510 1.086856 0.000000 16 H 3.910845 3.710889 4.975944 1.084031 1.782799 17 O 1.863181 2.181738 2.292998 2.801686 2.882594 18 S 2.974336 3.011436 3.688228 2.223288 2.532390 19 O 4.035009 3.722411 4.748664 2.859515 2.846218 16 17 18 19 16 H 0.000000 17 O 3.680368 0.000000 18 S 2.726187 1.507051 0.000000 19 O 3.011260 2.646952 1.435451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732755 0.7021331 0.5976643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862354975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120428055202E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485205 0.002273757 0.000005231 2 6 0.001831799 0.001483789 0.002338137 3 6 -0.003215586 0.001655890 -0.004491123 4 6 -0.001583464 -0.004982268 -0.004383597 5 6 0.003295795 -0.000306289 0.002441393 6 6 -0.000270209 -0.002363622 0.000736046 7 1 0.000095021 -0.000016816 -0.000003574 8 1 0.000051922 0.000097683 0.000047860 9 1 0.000196195 -0.000071651 0.000079261 10 1 0.000068939 0.000119379 0.000061247 11 6 0.024075810 -0.006775454 -0.019482593 12 1 -0.000992539 0.000325678 0.000981381 13 1 0.001310281 -0.000513418 -0.001526779 14 6 0.014210567 0.005790108 -0.014628524 15 1 -0.000868708 -0.000683267 0.000869324 16 1 0.000399152 0.000269224 -0.000760292 17 8 -0.022662661 0.012902405 0.020350748 18 16 -0.014546440 -0.011189817 0.015429971 19 8 0.000089332 0.001984691 0.001935885 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075810 RMS 0.007564876 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 = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510655 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771246 -1.128897 -0.431388 2 6 0 -1.605847 -1.547420 0.152502 3 6 0 -0.642665 -0.595924 0.644544 4 6 0 -0.934994 0.793169 0.512078 5 6 0 -2.161983 1.196301 -0.116373 6 6 0 -3.058102 0.264642 -0.570366 7 1 0 -3.501682 -1.848038 -0.803074 8 1 0 -1.381936 -2.607386 0.259533 9 1 0 -2.362597 2.262276 -0.224290 10 1 0 -3.991937 0.561234 -1.042225 11 6 0 0.103412 1.734185 0.776135 12 1 0 0.787190 1.598466 1.612305 13 1 0 -0.020601 2.770911 0.470524 14 6 0 0.650269 -1.016540 1.047687 15 1 0 1.165353 -0.496821 1.852105 16 1 0 0.871941 -2.077481 1.088021 17 8 0 1.333278 1.222362 -0.462326 18 16 0 1.906580 -0.183816 -0.554833 19 8 0 3.205465 -0.639780 -0.142662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369030 0.000000 3 C 2.443879 1.440545 0.000000 4 C 2.820689 2.461239 1.425687 0.000000 5 C 2.424248 2.812398 2.469695 1.436303 0.000000 6 C 1.429528 2.432109 2.837414 2.441028 1.370083 7 H 1.090345 2.144222 3.440547 3.910689 3.396226 8 H 2.143241 1.088632 2.177323 3.439086 3.901001 9 H 3.421979 3.902362 3.447079 2.176824 1.090044 10 H 2.172499 3.401061 3.924516 3.437230 2.146915 11 C 4.233084 3.752254 2.450174 1.426017 2.493572 12 H 4.927236 4.213579 2.792202 2.196570 3.442046 13 H 4.856747 4.611088 3.428240 2.179290 2.722015 14 C 3.729216 2.484603 1.418140 2.464748 3.763039 15 H 4.594635 3.416425 2.176454 2.805567 4.220513 16 H 4.059707 2.701036 2.164651 3.440546 4.623084 17 O 4.730380 4.085115 2.904423 2.505739 3.512437 18 S 4.773937 3.833652 2.847277 3.188627 4.318585 19 O 6.003638 4.905065 3.928068 4.430060 5.672864 6 7 8 9 10 6 C 0.000000 7 H 2.171251 0.000000 8 H 3.427362 2.489792 0.000000 9 H 2.143371 4.304322 4.990931 0.000000 10 H 1.087504 2.470250 4.306603 2.493453 0.000000 11 C 3.737351 5.321929 4.617615 2.713104 4.631860 12 H 4.618378 6.008899 4.921818 3.706060 5.564389 13 H 4.073237 5.922387 5.551921 2.495280 4.789843 14 C 4.244001 4.621191 2.698488 4.630974 5.329838 15 H 4.928059 5.536875 3.671438 4.936645 6.007850 16 H 4.866316 4.770478 2.459096 5.569371 5.929424 17 O 4.495901 5.737622 4.749783 3.846762 5.397341 18 S 4.984920 5.663970 4.165480 4.931379 5.965329 19 O 6.342964 6.847033 5.007742 6.279484 7.352159 11 12 13 14 15 11 C 0.000000 12 H 1.088647 0.000000 13 H 1.087924 1.825053 0.000000 14 C 2.817672 2.678768 3.889469 0.000000 15 H 2.694961 2.142601 3.740765 1.087432 0.000000 16 H 3.900860 3.714114 4.968384 1.084602 1.780001 17 O 1.818879 2.178017 2.258584 2.785555 2.887971 18 S 2.949850 3.020935 3.673662 2.199958 2.537861 19 O 4.012809 3.733325 4.734587 2.843924 2.856850 16 17 18 19 16 H 0.000000 17 O 3.674965 0.000000 18 S 2.712087 1.521370 0.000000 19 O 3.004480 2.659858 1.436973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836118 0.7040229 0.5985070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239297661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166234370950E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001955994 0.002809369 -0.000001597 2 6 0.002267536 0.001762326 0.002966804 3 6 -0.003789010 0.001472006 -0.005705303 4 6 -0.001887345 -0.005608123 -0.005640493 5 6 0.003970555 -0.000282224 0.003189765 6 6 -0.000382895 -0.003024592 0.000946894 7 1 0.000124237 -0.000029195 -0.000015947 8 1 0.000054330 0.000109993 0.000045406 9 1 0.000233751 -0.000083870 0.000091421 10 1 0.000095330 0.000151751 0.000055947 11 6 0.030149477 -0.008648139 -0.024506160 12 1 -0.001257835 0.000469036 0.001144428 13 1 0.001519506 -0.000601603 -0.001743186 14 6 0.017431602 0.007171977 -0.017846803 15 1 -0.001084566 -0.000853082 0.001050999 16 1 0.000504182 0.000328309 -0.000948994 17 8 -0.028383425 0.017229440 0.025491076 18 16 -0.017871456 -0.014752609 0.018949412 19 8 0.000262020 0.002379229 0.002476332 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149477 RMS 0.009470628 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457316 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61542 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772499 -1.127133 -0.431380 2 6 0 -1.604424 -1.546346 0.154381 3 6 0 -0.644997 -0.595112 0.640895 4 6 0 -0.936148 0.789742 0.508453 5 6 0 -2.159509 1.196157 -0.114324 6 6 0 -3.058353 0.262720 -0.569752 7 1 0 -3.500768 -1.848307 -0.803228 8 1 0 -1.381595 -2.606628 0.259834 9 1 0 -2.360918 2.261704 -0.223630 10 1 0 -3.991178 0.562378 -1.041844 11 6 0 0.122381 1.728715 0.760567 12 1 0 0.778493 1.602017 1.621467 13 1 0 -0.009562 2.766537 0.457896 14 6 0 0.661161 -1.012084 1.036510 15 1 0 1.157561 -0.502927 1.860237 16 1 0 0.875799 -2.075039 1.080838 17 8 0 1.319866 1.230716 -0.450251 18 16 0 1.902356 -0.187379 -0.550364 19 8 0 3.205606 -0.638653 -0.141476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.441124 1.435981 0.000000 4 C 2.816005 2.455457 1.421313 0.000000 5 C 2.423624 2.810986 2.464294 1.431655 0.000000 6 C 1.425676 2.431255 2.832990 2.438038 1.373549 7 H 1.090293 2.145767 3.436775 3.906032 3.397399 8 H 2.145063 1.088563 2.175771 3.434467 3.899527 9 H 3.420055 3.900823 3.442846 2.175451 1.089911 10 H 2.170781 3.402097 3.920245 3.433413 2.148716 11 C 4.237563 3.751712 2.450176 1.437260 2.501215 12 H 4.926661 4.212223 2.795572 2.199678 3.436502 13 H 4.856470 4.608326 3.426069 2.183766 2.723197 14 C 3.736035 2.489269 1.427033 2.465120 3.762568 15 H 4.592005 3.409872 2.178189 2.807478 4.217669 16 H 4.061454 2.699879 2.167154 3.437695 4.619765 17 O 4.723056 4.077882 2.895674 2.490616 3.495724 18 S 4.769860 3.826351 2.841540 3.183232 4.313125 19 O 6.005032 4.903859 3.929522 4.429091 5.670249 6 7 8 9 10 6 C 0.000000 7 H 2.169488 0.000000 8 H 3.425330 2.489186 0.000000 9 H 2.145263 4.304345 4.989335 0.000000 10 H 1.087579 2.471606 4.306609 2.492977 0.000000 11 C 3.746460 5.326139 4.616046 2.723875 4.640087 12 H 4.616984 6.007991 4.922674 3.700739 5.560921 13 H 4.076798 5.922477 5.549108 2.499642 4.791744 14 C 4.247350 4.626614 2.705300 4.630183 5.333174 15 H 4.925951 5.532099 3.665264 4.936130 6.005536 16 H 4.864886 4.770268 2.460175 5.566446 5.928677 17 O 4.485543 5.730923 4.746295 3.829160 5.385522 18 S 4.981125 5.658301 4.158548 4.927501 5.961328 19 O 6.342955 6.846652 5.007634 6.277341 7.351656 11 12 13 14 15 11 C 0.000000 12 H 1.089809 0.000000 13 H 1.089079 1.825112 0.000000 14 C 2.806850 2.681318 3.881061 0.000000 15 H 2.694643 2.152091 3.744079 1.088200 0.000000 16 H 3.890856 3.717861 4.961127 1.085315 1.777186 17 O 1.774275 2.173238 2.225052 2.770288 2.893133 18 S 2.925452 3.030158 3.660278 2.176895 2.542693 19 O 3.990538 3.744256 4.721427 2.828658 2.867014 16 17 18 19 16 H 0.000000 17 O 3.670074 0.000000 18 S 2.697758 1.536330 0.000000 19 O 2.997542 2.673181 1.438506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936021 0.7058862 0.5993009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597195845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221092821551E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002319114 0.003133451 0.000056988 2 6 0.002539899 0.001881481 0.003437531 3 6 -0.003810475 0.000960051 -0.006723099 4 6 -0.001769549 -0.005618894 -0.006757088 5 6 0.004400827 -0.000210751 0.003783247 6 6 -0.000460646 -0.003451097 0.001181926 7 1 0.000145789 -0.000041542 -0.000023665 8 1 0.000045147 0.000109982 0.000043574 9 1 0.000258892 -0.000087505 0.000102942 10 1 0.000119567 0.000180226 0.000051906 11 6 0.034698956 -0.010306122 -0.028533399 12 1 -0.001451982 0.000594374 0.001152066 13 1 0.001647273 -0.000658904 -0.001860130 14 6 0.019695775 0.008222469 -0.020349797 15 1 -0.001219108 -0.000974181 0.001101555 16 1 0.000622174 0.000378107 -0.001144304 17 8 -0.032687180 0.020854433 0.029588690 18 16 -0.020790669 -0.017800674 0.021957883 19 8 0.000334422 0.002835095 0.002933172 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698956 RMS 0.010972227 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718000 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773776 -1.125447 -0.431322 2 6 0 -1.603053 -1.545365 0.156260 3 6 0 -0.646942 -0.594721 0.637159 4 6 0 -0.937001 0.786824 0.504675 5 6 0 -2.157135 1.196074 -0.112232 6 6 0 -3.058606 0.260851 -0.569073 7 1 0 -3.499844 -1.848612 -0.803389 8 1 0 -1.381380 -2.605990 0.260105 9 1 0 -2.359295 2.261194 -0.222962 10 1 0 -3.990373 0.563563 -1.041518 11 6 0 0.141255 1.723039 0.744866 12 1 0 0.769687 1.605902 1.629166 13 1 0 0.000848 2.762342 0.446182 14 6 0 0.671816 -1.007642 1.025401 15 1 0 1.150017 -0.508993 1.867373 16 1 0 0.880016 -2.072587 1.073188 17 8 0 1.306520 1.239413 -0.438098 18 16 0 1.898047 -0.191097 -0.545829 19 8 0 3.205733 -0.637449 -0.140257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375564 0.000000 3 C 2.438594 1.431480 0.000000 4 C 2.811870 2.450331 1.417869 0.000000 5 C 2.423123 2.809730 2.459516 1.427161 0.000000 6 C 1.421944 2.430464 2.828978 2.435321 1.376951 7 H 1.090218 2.147254 3.433142 3.901886 3.398628 8 H 2.146822 1.088507 2.174113 3.430521 3.898220 9 H 3.418266 3.899436 3.439216 2.173969 1.089775 10 H 2.169148 3.403167 3.916389 3.429816 2.150442 11 C 4.242015 3.751203 2.450483 1.448042 2.508965 12 H 4.925648 4.210680 2.798867 2.201852 3.430265 13 H 4.856280 4.605746 3.424322 2.187614 2.724320 14 C 3.742730 2.493909 1.435396 2.465676 3.762119 15 H 4.589136 3.403141 2.179413 2.809222 4.214658 16 H 4.063351 2.698953 2.169288 3.435256 4.616671 17 O 4.716081 4.071101 2.887255 2.475286 3.479220 18 S 4.765717 3.818988 2.835374 3.177639 4.307755 19 O 6.006445 4.902719 3.930560 4.427949 5.667711 6 7 8 9 10 6 C 0.000000 7 H 2.167816 0.000000 8 H 3.423360 2.488480 0.000000 9 H 2.147138 4.304445 4.987900 0.000000 10 H 1.087671 2.473036 4.306638 2.492469 0.000000 11 C 3.755467 5.330232 4.614531 2.734785 4.648214 12 H 4.614893 6.006653 4.923560 3.694633 5.556725 13 H 4.080253 5.922598 5.546545 2.503833 4.793509 14 C 4.250584 4.631895 2.712196 4.629399 5.336370 15 H 4.923559 5.527093 3.659054 4.935454 6.002968 16 H 4.863609 4.770207 2.461612 5.563703 5.928065 17 O 4.475384 5.724550 4.743355 3.811630 5.373822 18 S 4.977269 5.652515 4.151612 4.923712 5.957240 19 O 6.342930 6.846270 5.007698 6.275229 7.351098 11 12 13 14 15 11 C 0.000000 12 H 1.091163 0.000000 13 H 1.090448 1.824258 0.000000 14 C 2.795856 2.684162 3.872786 0.000000 15 H 2.694362 2.161983 3.747266 1.089148 0.000000 16 H 3.880765 3.721903 4.954049 1.086157 1.774389 17 O 1.729491 2.167045 2.192269 2.755709 2.897690 18 S 2.901056 3.038587 3.647773 2.153869 2.546399 19 O 3.968169 3.754704 4.708903 2.813633 2.876290 16 17 18 19 16 H 0.000000 17 O 3.665410 0.000000 18 S 2.682836 1.551731 0.000000 19 O 2.990155 2.686695 1.440056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034005 0.7077572 0.6000660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994598694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282306911864E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527879 0.003213942 0.000195180 2 6 0.002618521 0.001829326 0.003702270 3 6 -0.003271477 0.000271240 -0.007496428 4 6 -0.001203666 -0.005124232 -0.007656837 5 6 0.004565085 -0.000113301 0.004160988 6 6 -0.000488839 -0.003584121 0.001437912 7 1 0.000156435 -0.000051683 -0.000023454 8 1 0.000025059 0.000098357 0.000046171 9 1 0.000270353 -0.000083057 0.000116583 10 1 0.000138534 0.000202515 0.000053464 11 6 0.037218896 -0.011545449 -0.031134858 12 1 -0.001545694 0.000680451 0.001014546 13 1 0.001683356 -0.000680039 -0.001878057 14 6 0.020878976 0.008872146 -0.022051390 15 1 -0.001255586 -0.001035663 0.001022101 16 1 0.000745068 0.000414946 -0.001332099 17 8 -0.035063191 0.023344923 0.032201004 18 16 -0.023206245 -0.020074258 0.024345308 19 8 0.000262294 0.003363958 0.003277595 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218896 RMS 0.011936137 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118740 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775052 -1.123864 -0.431180 2 6 0 -1.601756 -1.544496 0.158124 3 6 0 -0.648399 -0.594715 0.633286 4 6 0 -0.937432 0.784399 0.500700 5 6 0 -2.154860 1.196046 -0.110114 6 6 0 -3.058846 0.259081 -0.568297 7 1 0 -3.498935 -1.848946 -0.803510 8 1 0 -1.381317 -2.605481 0.260398 9 1 0 -2.357720 2.260751 -0.222232 10 1 0 -3.989523 0.564801 -1.041178 11 6 0 0.159902 1.717162 0.729057 12 1 0 0.760993 1.609988 1.635263 13 1 0 0.010680 2.758319 0.435234 14 6 0 0.682269 -1.003198 1.014197 15 1 0 1.142894 -0.514967 1.873327 16 1 0 0.884737 -2.070088 1.064861 17 8 0 1.293346 1.248363 -0.425889 18 16 0 1.893554 -0.194975 -0.541137 19 8 0 3.205797 -0.636095 -0.138991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378708 0.000000 3 C 2.436337 1.427148 0.000000 4 C 2.808329 2.445902 1.415300 0.000000 5 C 2.422747 2.808638 2.455381 1.422912 0.000000 6 C 1.418406 2.429751 2.825424 2.432922 1.380226 7 H 1.090128 2.148655 3.429727 3.898302 3.399898 8 H 2.148481 1.088459 2.172416 3.427253 3.897083 9 H 3.416642 3.898212 3.436186 2.172433 1.089642 10 H 2.167632 3.404246 3.912981 3.426496 2.152055 11 C 4.246356 3.750709 2.450980 1.458196 2.516723 12 H 4.924200 4.208954 2.801974 2.203061 3.423433 13 H 4.856163 4.603364 3.422930 2.190791 2.725375 14 C 3.749233 2.498527 1.443132 2.466295 3.761655 15 H 4.586045 3.396315 2.180090 2.810732 4.211506 16 H 4.065407 2.698345 2.171056 3.433172 4.613821 17 O 4.709496 4.064818 2.879091 2.459715 3.463030 18 S 4.761387 3.811477 2.828530 3.171605 4.302368 19 O 6.007815 4.901635 3.931023 4.426437 5.665175 6 7 8 9 10 6 C 0.000000 7 H 2.166282 0.000000 8 H 3.421485 2.487680 0.000000 9 H 2.148958 4.304632 4.986633 0.000000 10 H 1.087769 2.474537 4.306685 2.491927 0.000000 11 C 3.764235 5.334133 4.613052 2.745698 4.656114 12 H 4.612136 6.004900 4.924421 3.687839 5.551861 13 H 4.083535 5.922733 5.544238 2.507819 4.795096 14 C 4.253654 4.637005 2.719175 4.628569 5.339366 15 H 4.920904 5.521914 3.652866 4.934600 6.000162 16 H 4.862518 4.770355 2.463495 5.561142 5.927601 17 O 4.465482 5.718555 4.740984 3.794296 5.362326 18 S 4.973245 5.646538 4.144608 4.919920 5.952973 19 O 6.342822 6.845876 5.007954 6.273066 7.350423 11 12 13 14 15 11 C 0.000000 12 H 1.092706 0.000000 13 H 1.092065 1.822555 0.000000 14 C 2.784696 2.687128 3.864614 0.000000 15 H 2.694073 2.172085 3.750256 1.090252 0.000000 16 H 3.870583 3.726074 4.947112 1.087113 1.771627 17 O 1.684746 2.159287 2.160261 2.741676 2.901442 18 S 2.876666 3.045866 3.635994 2.130610 2.548632 19 O 3.945732 3.764296 4.696865 2.798714 2.884383 16 17 18 19 16 H 0.000000 17 O 3.660794 0.000000 18 S 2.667019 1.567404 0.000000 19 O 2.982099 2.700178 1.441627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131320 0.7096640 0.6008186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473441861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346729634837E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577331 0.003078169 0.000409743 2 6 0.002526369 0.001629079 0.003761786 3 6 -0.002305280 -0.000424766 -0.008046472 4 6 -0.000298778 -0.004343490 -0.008319403 5 6 0.004502146 -0.000010458 0.004316221 6 6 -0.000466535 -0.003441191 0.001708051 7 1 0.000155041 -0.000057815 -0.000013553 8 1 -0.000003067 0.000077831 0.000055723 9 1 0.000269019 -0.000072608 0.000134517 10 1 0.000150301 0.000217346 0.000063303 11 6 0.037533734 -0.012162953 -0.032053968 12 1 -0.001535334 0.000718724 0.000778501 13 1 0.001625357 -0.000660674 -0.001805409 14 6 0.021076941 0.009110770 -0.022982744 15 1 -0.001200595 -0.001041938 0.000842894 16 1 0.000860344 0.000435444 -0.001495696 17 8 -0.035280588 0.024514700 0.033068012 18 16 -0.025069893 -0.021524304 0.026067931 19 8 0.000038148 0.003958134 0.003510565 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533734 RMS 0.012316242 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776316 -1.122393 -0.430913 2 6 0 -1.600539 -1.543755 0.159971 3 6 0 -0.649295 -0.595042 0.629188 4 6 0 -0.937354 0.782404 0.496456 5 6 0 -2.152664 1.196066 -0.107972 6 6 0 -3.059063 0.257442 -0.567384 7 1 0 -3.498066 -1.849297 -0.803539 8 1 0 -1.381432 -2.605113 0.260773 9 1 0 -2.356181 2.260378 -0.221379 10 1 0 -3.988632 0.566105 -1.040755 11 6 0 0.178169 1.711157 0.713230 12 1 0 0.752570 1.614180 1.639738 13 1 0 0.019906 2.754508 0.424965 14 6 0 0.692607 -0.998729 1.002706 15 1 0 1.136308 -0.520857 1.877993 16 1 0 0.890088 -2.067522 1.055665 17 8 0 1.280495 1.257501 -0.413694 18 16 0 1.888765 -0.199051 -0.536187 19 8 0 3.205751 -0.634509 -0.137657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.434365 1.423055 0.000000 4 C 2.805361 2.442141 1.413491 0.000000 5 C 2.422496 2.807714 2.451855 1.418953 0.000000 6 C 1.415103 2.429125 2.822321 2.430841 1.383341 7 H 1.090029 2.149957 3.426567 3.895265 3.401200 8 H 2.150021 1.088416 2.170746 3.424620 3.896118 9 H 3.415196 3.897160 3.433708 2.170890 1.089514 10 H 2.166251 3.405326 3.910006 3.423463 2.153535 11 C 4.250536 3.750247 2.451594 1.467639 2.524376 12 H 4.922344 4.207064 2.804835 2.203358 3.416093 13 H 4.856105 4.601210 3.421846 2.193320 2.726321 14 C 3.755528 2.503153 1.450234 2.466881 3.761157 15 H 4.582742 3.389432 2.180228 2.811976 4.208232 16 H 4.067641 2.698115 2.172505 3.431376 4.611225 17 O 4.703394 4.059124 2.871169 2.443961 3.447292 18 S 4.756745 3.803696 2.820754 3.164894 4.296844 19 O 6.009090 4.900585 3.930774 4.424371 5.662552 6 7 8 9 10 6 C 0.000000 7 H 2.164912 0.000000 8 H 3.419724 2.486797 0.000000 9 H 2.150701 4.304910 4.985540 0.000000 10 H 1.087866 2.476105 4.306750 2.491352 0.000000 11 C 3.772655 5.337802 4.611643 2.756459 4.663672 12 H 4.608760 6.002765 4.925235 3.680443 5.546395 13 H 4.086581 5.922869 5.542224 2.511517 4.796439 14 C 4.256545 4.641953 2.726274 4.627664 5.342138 15 H 4.918002 5.516592 3.646715 4.933570 5.997131 16 H 4.861640 4.770761 2.465899 5.558761 5.927300 17 O 4.455951 5.713040 4.739256 3.777322 5.351162 18 S 4.968939 5.640278 4.137446 4.916041 5.948432 19 O 6.342565 6.845457 5.008420 6.270763 7.349572 11 12 13 14 15 11 C 0.000000 12 H 1.094421 0.000000 13 H 1.093950 1.820115 0.000000 14 C 2.773432 2.690111 3.856566 0.000000 15 H 2.693805 2.182293 3.753087 1.091494 0.000000 16 H 3.860376 3.730279 4.940342 1.088174 1.768903 17 O 1.640392 2.150002 2.129193 2.728072 2.904338 18 S 2.852381 3.051785 3.624908 2.106767 2.549120 19 O 3.923316 3.772775 4.685252 2.783698 2.891082 16 17 18 19 16 H 0.000000 17 O 3.656120 0.000000 18 S 2.650006 1.583206 0.000000 19 O 2.973187 2.713394 1.443226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228991 0.7116330 0.6015718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062383033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411125289504E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484367 0.002778934 0.000689569 2 6 0.002310411 0.001319848 0.003640240 3 6 -0.001085425 -0.001003942 -0.008421707 4 6 0.000779358 -0.003488143 -0.008750070 5 6 0.004269910 0.000080979 0.004268653 6 6 -0.000399925 -0.003077463 0.001983926 7 1 0.000141670 -0.000058699 0.000007054 8 1 -0.000035428 0.000051714 0.000073535 9 1 0.000256616 -0.000058529 0.000158179 10 1 0.000153813 0.000224102 0.000082850 11 6 0.035641091 -0.011977745 -0.031137734 12 1 -0.001434608 0.000710222 0.000502657 13 1 0.001476700 -0.000598376 -0.001653174 14 6 0.020459832 0.008954262 -0.023207650 15 1 -0.001072682 -0.001005140 0.000602553 16 1 0.000954539 0.000436347 -0.001619948 17 8 -0.033266877 0.024328837 0.032041691 18 16 -0.026343673 -0.022216792 0.027088398 19 8 -0.000320955 0.004599586 0.003650980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641091 RMS 0.012113213 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= -0.0010890023 Current lowest Hessian eigenvalue = 0.0002128585 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569750 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69255 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777564 -1.121037 -0.430472 2 6 0 -1.599396 -1.543157 0.161807 3 6 0 -0.649559 -0.595652 0.624721 4 6 0 -0.936692 0.780754 0.491829 5 6 0 -2.150513 1.196128 -0.105794 6 6 0 -3.059246 0.255956 -0.566280 7 1 0 -3.497270 -1.849652 -0.803403 8 1 0 -1.381755 -2.604896 0.261306 9 1 0 -2.354667 2.260077 -0.220314 10 1 0 -3.987704 0.567494 -1.040157 11 6 0 0.195839 1.705166 0.697552 12 1 0 0.744506 1.618422 1.642673 13 1 0 0.028426 2.750997 0.415343 14 6 0 0.702973 -0.994207 0.990678 15 1 0 1.130338 -0.526732 1.881288 16 1 0 0.896203 -2.064882 1.045370 17 8 0 1.268197 1.266781 -0.401646 18 16 0 1.883540 -0.203407 -0.530853 19 8 0 3.205541 -0.632584 -0.136212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419241 0.000000 4 C 2.802902 2.438987 1.412304 0.000000 5 C 2.422367 2.806960 2.448876 1.415292 0.000000 6 C 1.412054 2.428596 2.819629 2.429041 1.386278 7 H 1.089925 2.151162 3.423670 3.892715 3.402528 8 H 2.151436 1.088373 2.169157 3.422550 3.895323 9 H 3.413933 3.896286 3.431715 2.169377 1.089395 10 H 2.165015 3.406403 3.907422 3.420692 2.154875 11 C 4.254526 3.749866 2.452298 1.476308 2.531769 12 H 4.920117 4.205048 2.807449 2.202852 3.408315 13 H 4.856092 4.599331 3.421047 2.195258 2.727082 14 C 3.761634 2.507843 1.456747 2.467355 3.760612 15 H 4.579207 3.382482 2.179850 2.812958 4.204846 16 H 4.070076 2.698313 2.173697 3.429804 4.608888 17 O 4.697945 4.054174 2.863542 2.428180 3.432215 18 S 4.751632 3.795464 2.811725 3.157240 4.291033 19 O 6.010218 4.899528 3.929653 4.421544 5.659720 6 7 8 9 10 6 C 0.000000 7 H 2.163719 0.000000 8 H 3.418091 2.485841 0.000000 9 H 2.152354 4.305278 4.984625 0.000000 10 H 1.087957 2.477736 4.306836 2.490741 0.000000 11 C 3.780617 5.341223 4.610396 2.766855 4.670757 12 H 4.604815 6.000292 4.926010 3.672508 5.540383 13 H 4.089319 5.922994 5.540571 2.514795 4.797444 14 C 4.259262 4.646779 2.733568 4.626665 5.344684 15 H 4.914855 5.511121 3.640566 4.932373 5.993875 16 H 4.860995 4.771467 2.468899 5.556562 5.927173 17 O 4.446980 5.708174 4.738316 3.760939 5.340524 18 S 4.964212 5.633607 4.129990 4.911984 5.943499 19 O 6.342082 6.845004 5.009123 6.268211 7.348474 11 12 13 14 15 11 C 0.000000 12 H 1.096272 0.000000 13 H 1.096099 1.817096 0.000000 14 C 2.762195 2.693076 3.848711 0.000000 15 H 2.693675 2.192599 3.755891 1.092868 0.000000 16 H 3.850292 3.734503 4.933828 1.089345 1.766206 17 O 1.596987 2.139426 2.099380 2.714795 2.906455 18 S 2.828421 3.056252 3.614587 2.081865 2.547602 19 O 3.901094 3.779967 4.674066 2.768302 2.896200 16 17 18 19 16 H 0.000000 17 O 3.651331 0.000000 18 S 2.631426 1.598999 0.000000 19 O 2.963217 2.726049 1.444860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327886 0.7136941 0.6023377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779173571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472348404786E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002272474 0.002370988 0.001022273 2 6 0.002021410 0.000942875 0.003365231 3 6 0.000231500 -0.001401983 -0.008668732 4 6 0.001862462 -0.002708002 -0.008953659 5 6 0.003918253 0.000147749 0.004042445 6 6 -0.000298320 -0.002556936 0.002255650 7 1 0.000116786 -0.000053579 0.000039490 8 1 -0.000068049 0.000023177 0.000099946 9 1 0.000234790 -0.000042855 0.000188370 10 1 0.000148211 0.000222333 0.000112889 11 6 0.031627448 -0.010856078 -0.028311832 12 1 -0.001265916 0.000661509 0.000242431 13 1 0.001245506 -0.000493207 -0.001432819 14 6 0.019178269 0.008419182 -0.022767638 15 1 -0.000893736 -0.000939413 0.000337103 16 1 0.001014357 0.000414422 -0.001691884 17 8 -0.029044049 0.022833985 0.029058704 18 16 -0.026972235 -0.022250065 0.027336006 19 8 -0.000784213 0.005265898 0.003726024 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627448 RMS 0.011355409 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596552 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96179 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778796 -1.119789 -0.429776 2 6 0 -1.598307 -1.542723 0.163644 3 6 0 -0.649084 -0.596510 0.619651 4 6 0 -0.935356 0.779345 0.486646 5 6 0 -2.148361 1.196226 -0.103558 6 6 0 -3.059382 0.254641 -0.564901 7 1 0 -3.496597 -1.849988 -0.802981 8 1 0 -1.382327 -2.604852 0.262109 9 1 0 -2.353165 2.259851 -0.218898 10 1 0 -3.986750 0.568993 -1.039248 11 6 0 0.212564 1.699443 0.682327 12 1 0 0.736832 1.622697 1.644243 13 1 0 0.036042 2.747938 0.406397 14 6 0 0.713564 -0.989606 0.977773 15 1 0 1.125058 -0.532741 1.883109 16 1 0 0.903245 -2.062182 1.033655 17 8 0 1.256834 1.276168 -0.389978 18 16 0 1.877680 -0.208185 -0.524974 19 8 0 3.205090 -0.630156 -0.134584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387291 0.000000 3 C 2.431213 1.415729 0.000000 4 C 2.800859 2.436357 1.411601 0.000000 5 C 2.422353 2.806386 2.446378 1.411918 0.000000 6 C 1.409271 2.428175 2.817296 2.427458 1.389021 7 H 1.089821 2.152273 3.421026 3.890563 3.403873 8 H 2.152729 1.088329 2.167700 3.420963 3.894704 9 H 3.412858 3.895602 3.430138 2.167919 1.089286 10 H 2.163930 3.407485 3.905171 3.418130 2.156064 11 C 4.258295 3.749656 2.453112 1.484112 2.538663 12 H 4.917563 4.202967 2.809880 2.201700 3.400151 13 H 4.856111 4.597804 3.420556 2.196682 2.727542 14 C 3.767588 2.512666 1.462732 2.467656 3.760020 15 H 4.575384 3.375402 2.178984 2.813713 4.201362 16 H 4.072734 2.698984 2.174699 3.428402 4.606818 17 O 4.693454 4.050244 2.856360 2.412675 3.418155 18 S 4.745825 3.786512 2.800981 3.148295 4.284737 19 O 6.011137 4.898402 3.927424 4.417682 5.656508 6 7 8 9 10 6 C 0.000000 7 H 2.162706 0.000000 8 H 3.416600 2.484829 0.000000 9 H 2.153910 4.305736 4.983897 0.000000 10 H 1.088042 2.479423 4.306953 2.490096 0.000000 11 C 3.787962 5.344386 4.609470 2.776549 4.677176 12 H 4.600341 5.997530 4.926794 3.664060 5.533864 13 H 4.091650 5.923095 5.539400 2.517446 4.797974 14 C 4.261820 4.651537 2.741159 4.625561 5.347013 15 H 4.911441 5.505444 3.634317 4.931027 5.990373 16 H 4.860602 4.772511 2.472572 5.554553 5.927230 17 O 4.438900 5.704255 4.738429 3.745529 5.330743 18 S 4.958869 5.626336 4.122033 4.907640 5.938015 19 O 6.341265 6.844513 5.010109 6.265257 7.347036 11 12 13 14 15 11 C 0.000000 12 H 1.098194 0.000000 13 H 1.098472 1.813708 0.000000 14 C 2.751231 2.696080 3.841190 0.000000 15 H 2.693913 2.203109 3.758921 1.094388 0.000000 16 H 3.840611 3.738829 4.927753 1.090651 1.763508 17 O 1.555474 2.128037 2.071389 2.701780 2.907996 18 S 2.805215 3.059276 3.605239 2.055246 2.543745 19 O 3.879380 3.785746 4.663373 2.752135 2.899502 16 17 18 19 16 H 0.000000 17 O 3.646414 0.000000 18 S 2.610776 1.614614 0.000000 19 O 2.951944 2.737700 1.446541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428679 0.7158851 0.6031280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627887314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527506819356E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964817 0.001902314 0.001396349 2 6 0.001706165 0.000536345 0.002957076 3 6 0.001515756 -0.001600941 -0.008817146 4 6 0.002802004 -0.002083960 -0.008918890 5 6 0.003479033 0.000179869 0.003655466 6 6 -0.000174168 -0.001942107 0.002510120 7 1 0.000080706 -0.000042223 0.000085602 8 1 -0.000096922 -0.000004938 0.000134278 9 1 0.000204571 -0.000027186 0.000225097 10 1 0.000132246 0.000211305 0.000153986 11 6 0.025704957 -0.008754677 -0.023641979 12 1 -0.001054789 0.000582168 0.000042390 13 1 0.000946209 -0.000350518 -0.001157058 14 6 0.017323103 0.007505139 -0.021648884 15 1 -0.000685810 -0.000858441 0.000077432 16 1 0.001025887 0.000365717 -0.001698873 17 8 -0.022772763 0.020151344 0.024201074 18 16 -0.026859626 -0.021700026 0.026677785 19 8 -0.001311741 0.005930816 0.003766174 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859626 RMS 0.010111258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960390 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780012 -1.118650 -0.428688 2 6 0 -1.597236 -1.542490 0.165487 3 6 0 -0.647683 -0.597596 0.613605 4 6 0 -0.933214 0.778060 0.480652 5 6 0 -2.146153 1.196350 -0.101241 6 6 0 -3.059454 0.253526 -0.563111 7 1 0 -3.496142 -1.850264 -0.802038 8 1 0 -1.383205 -2.605019 0.263363 9 1 0 -2.351671 2.259705 -0.216906 10 1 0 -3.985806 0.570628 -1.037793 11 6 0 0.227717 1.694429 0.668103 12 1 0 0.729530 1.627022 1.644722 13 1 0 0.042391 2.745589 0.398274 14 6 0 0.724597 -0.984940 0.963568 15 1 0 1.120567 -0.539143 1.883276 16 1 0 0.911389 -2.059499 1.020088 17 8 0 1.247086 1.285605 -0.379113 18 16 0 1.870907 -0.213607 -0.518347 19 8 0 3.204284 -0.626959 -0.132645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389835 0.000000 3 C 2.429958 1.412546 0.000000 4 C 2.799119 2.434175 1.411252 0.000000 5 C 2.422441 2.806011 2.444312 1.408825 0.000000 6 C 1.406778 2.427882 2.815264 2.426000 1.391531 7 H 1.089721 2.153293 3.418616 3.888699 3.405208 8 H 2.153903 1.088282 2.166428 3.419785 3.894282 9 H 3.411980 3.895135 3.428920 2.166536 1.089192 10 H 2.163009 3.408580 3.903195 3.415703 2.157077 11 C 4.261783 3.749763 2.454114 1.490849 2.544648 12 H 4.914735 4.200926 2.812266 2.200116 3.391669 13 H 4.856147 4.596759 3.420447 2.197672 2.727524 14 C 3.773398 2.517679 1.468217 2.467734 3.759395 15 H 4.571161 3.368080 2.177657 2.814319 4.197821 16 H 4.075609 2.700156 2.175568 3.427140 4.605051 17 O 4.690460 4.047824 2.849927 2.398021 3.405767 18 S 4.739007 3.776451 2.787842 3.137594 4.277701 19 O 6.011755 4.897109 3.923698 4.412380 5.652665 6 7 8 9 10 6 C 0.000000 7 H 2.161878 0.000000 8 H 3.415282 2.483794 0.000000 9 H 2.155358 4.306279 4.983385 0.000000 10 H 1.088120 2.481143 4.307119 2.489424 0.000000 11 C 3.794415 5.347269 4.609137 2.784963 4.682605 12 H 4.595369 5.994535 4.927674 3.655098 5.526866 13 H 4.093419 5.923160 5.538911 2.519139 4.797824 14 C 4.264222 4.656263 2.749141 4.624355 5.349125 15 H 4.907720 5.499450 3.627787 4.929579 5.986592 16 H 4.860474 4.773914 2.476972 5.552768 5.927476 17 O 4.432305 5.701820 4.740059 3.731786 5.322425 18 S 4.952644 5.618215 4.113292 4.902887 5.931774 19 O 6.339951 6.843995 5.011447 6.261674 7.345128 11 12 13 14 15 11 C 0.000000 12 H 1.100066 0.000000 13 H 1.100950 1.810245 0.000000 14 C 2.741023 2.699322 3.834293 0.000000 15 H 2.694934 2.214066 3.762600 1.096079 0.000000 16 H 3.831877 3.743484 4.922467 1.092137 1.760776 17 O 1.517534 2.116680 2.046257 2.689082 2.909315 18 S 2.783584 3.060968 3.597291 2.026093 2.537081 19 O 3.858755 3.789970 4.653334 2.734718 2.900608 16 17 18 19 16 H 0.000000 17 O 3.641453 0.000000 18 S 2.587427 1.629778 0.000000 19 O 2.939104 2.747594 1.448282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531419 0.7182528 0.6039525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8583085907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574306512125E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001587260 0.001415865 0.001797585 2 6 0.001409156 0.000137198 0.002426476 3 6 0.002643004 -0.001612078 -0.008867581 4 6 0.003473836 -0.001634376 -0.008613387 5 6 0.002969603 0.000171802 0.003120080 6 6 -0.000047033 -0.001299048 0.002727200 7 1 0.000033586 -0.000025231 0.000148097 8 1 -0.000117607 -0.000029855 0.000173878 9 1 0.000166350 -0.000012880 0.000266522 10 1 0.000103875 0.000189675 0.000206365 11 6 0.018407429 -0.005822243 -0.017530557 12 1 -0.000827846 0.000484396 -0.000069394 13 1 0.000606096 -0.000185349 -0.000845851 14 6 0.014919764 0.006185205 -0.019762933 15 1 -0.000472259 -0.000774878 -0.000146717 16 1 0.000972976 0.000284899 -0.001626063 17 8 -0.014954411 0.016549600 0.017897670 18 16 -0.025849005 -0.020580953 0.024895054 19 8 -0.001850253 0.006558252 0.003803556 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849005 RMS 0.008531742 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003690030 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49990 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781195 -1.117632 -0.426978 2 6 0 -1.596129 -1.542524 0.167287 3 6 0 -0.645079 -0.598901 0.606048 4 6 0 -0.930098 0.776782 0.473541 5 6 0 -2.143854 1.196481 -0.098858 6 6 0 -3.059447 0.252666 -0.560710 7 1 0 -3.496106 -1.850416 -0.800118 8 1 0 -1.384450 -2.605456 0.265336 9 1 0 -2.350229 2.259654 -0.213989 10 1 0 -3.984989 0.572395 -1.035378 11 6 0 0.240237 1.690855 0.655819 12 1 0 0.722579 1.631431 1.644515 13 1 0 0.046864 2.744348 0.391313 14 6 0 0.736128 -0.980413 0.947756 15 1 0 1.117027 -0.546336 1.881560 16 1 0 0.920635 -2.057106 1.004306 17 8 0 1.240116 1.294946 -0.369756 18 16 0 1.862916 -0.219940 -0.510837 19 8 0 3.202948 -0.622577 -0.130181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392144 0.000000 3 C 2.428830 1.409763 0.000000 4 C 2.797553 2.432400 1.411133 0.000000 5 C 2.422599 2.805883 2.442665 1.406055 0.000000 6 C 1.404644 2.427753 2.813479 2.424563 1.393702 7 H 1.089635 2.154201 3.416424 3.887001 3.406454 8 H 2.154951 1.088231 2.165414 3.418965 3.894105 9 H 3.411328 3.894944 3.428021 2.165266 1.089120 10 H 2.162282 3.409683 3.901438 3.413352 2.157854 11 C 4.264868 3.750419 2.455451 1.496141 2.549085 12 H 4.911707 4.199119 2.814833 2.198396 3.383042 13 H 4.856172 4.596399 3.420849 2.198302 2.726794 14 C 3.778926 2.522801 1.473108 2.467574 3.758798 15 H 4.566383 3.360407 2.175939 2.814938 4.194378 16 H 4.078570 2.701758 2.176335 3.426054 4.603683 17 O 4.689856 4.047708 2.844787 2.385262 3.396224 18 S 4.730819 3.764846 2.771476 3.124641 4.269681 19 O 6.011916 4.895501 3.917895 4.405082 5.647853 6 7 8 9 10 6 C 0.000000 7 H 2.161235 0.000000 8 H 3.414209 2.482815 0.000000 9 H 2.156666 4.306884 4.983148 0.000000 10 H 1.088193 2.482814 4.307365 2.488768 0.000000 11 C 3.799506 5.349823 4.609812 2.791167 4.686538 12 H 4.589961 5.991394 4.928785 3.645662 5.519474 13 H 4.094386 5.923175 5.539398 2.519399 4.796735 14 C 4.266421 4.660877 2.757410 4.623125 5.350979 15 H 4.903674 5.492997 3.620710 4.928160 5.982529 16 H 4.860594 4.775591 2.481971 5.551325 5.927878 17 O 4.428212 5.701782 4.743925 3.720954 5.316659 18 S 4.945250 5.609033 4.103475 4.897662 5.924604 19 O 6.337902 6.843517 5.013228 6.257160 7.342600 11 12 13 14 15 11 C 0.000000 12 H 1.101683 0.000000 13 H 1.103270 1.807122 0.000000 14 C 2.732546 2.703218 3.828649 0.000000 15 H 2.697448 2.225859 3.767584 1.097951 0.000000 16 H 3.825127 3.748920 4.918658 1.093851 1.758002 17 O 1.486037 2.106741 2.025794 2.677145 2.910996 18 S 2.765015 3.061615 3.591507 1.993856 2.527142 19 O 3.840236 3.792404 4.644244 2.715731 2.898962 16 17 18 19 16 H 0.000000 17 O 3.636808 0.000000 18 S 2.561001 1.643978 0.000000 19 O 2.924703 2.754451 1.450069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634021 0.7208332 0.6048095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544790735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611720855316E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-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 -0.001183783 0.000957600 0.002196288 2 6 0.001175862 -0.000211012 0.001783958 3 6 0.003452054 -0.001466731 -0.008771320 4 6 0.003787436 -0.001319153 -0.008002782 5 6 0.002412909 0.000127162 0.002461731 6 6 0.000049162 -0.000713793 0.002876152 7 1 -0.000023394 -0.000005171 0.000228732 8 1 -0.000124736 -0.000048353 0.000211166 9 1 0.000121067 -0.000001592 0.000305992 10 1 0.000060966 0.000156090 0.000268390 11 6 0.010947432 -0.002584917 -0.011061569 12 1 -0.000613843 0.000384835 -0.000092074 13 1 0.000278324 -0.000028865 -0.000539326 14 6 0.011975443 0.004427529 -0.016975572 15 1 -0.000283237 -0.000700455 -0.000300080 16 1 0.000839026 0.000167276 -0.001457879 17 8 -0.006809425 0.012596143 0.011280925 18 16 -0.023742182 -0.018826799 0.021719481 19 8 -0.002319081 0.007090208 0.003867785 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742182 RMS 0.006883947 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424922 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76841 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782308 -1.116783 -0.424347 2 6 0 -1.594905 -1.542906 0.168857 3 6 0 -0.641065 -0.600372 0.596494 4 6 0 -0.925913 0.775448 0.465159 5 6 0 -2.141493 1.196592 -0.096538 6 6 0 -3.059374 0.252115 -0.557483 7 1 0 -3.496851 -1.850356 -0.796460 8 1 0 -1.386040 -2.606213 0.268285 9 1 0 -2.348983 2.259706 -0.209780 10 1 0 -3.984584 0.574168 -1.031390 11 6 0 0.248937 1.689561 0.646525 12 1 0 0.716008 1.635955 1.644112 13 1 0 0.048829 2.744622 0.385930 14 6 0 0.747586 -0.976706 0.930831 15 1 0 1.114536 -0.554796 1.878008 16 1 0 0.930269 -2.055697 0.986700 17 8 0 1.237355 1.303907 -0.362665 18 16 0 1.853666 -0.227282 -0.502723 19 8 0 3.200899 -0.616517 -0.126912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394058 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796061 2.431072 1.411123 0.000000 5 C 2.422768 2.806072 2.441445 1.403745 0.000000 6 C 1.402987 2.427826 2.811871 2.423083 1.395354 7 H 1.089573 2.154939 3.414425 3.885389 3.407459 8 H 2.155854 1.088178 2.164742 3.418494 3.894243 9 H 3.410937 3.895107 3.427406 2.164185 1.089077 10 H 2.161778 3.410742 3.899830 3.411106 2.158321 11 C 4.267409 3.751902 2.457315 1.499590 2.551336 12 H 4.908594 4.197839 2.817855 2.196886 3.374642 13 H 4.856164 4.596942 3.421882 2.198646 2.725194 14 C 3.783686 2.527539 1.477078 2.467284 3.758389 15 H 4.560928 3.352407 2.174049 2.815870 4.191410 16 H 4.081157 2.703392 2.176999 3.425317 4.602881 17 O 4.692679 4.050748 2.841606 2.375771 3.391011 18 S 4.721187 3.751603 2.751573 3.109392 4.260715 19 O 6.011448 4.893406 3.909509 4.395304 5.641759 6 7 8 9 10 6 C 0.000000 7 H 2.160759 0.000000 8 H 3.413499 2.482041 0.000000 9 H 2.157771 4.307482 4.983269 0.000000 10 H 1.088265 2.484228 4.307715 2.488228 0.000000 11 C 3.802737 5.352023 4.611929 2.794192 4.688519 12 H 4.584271 5.988233 4.930263 3.635952 5.511921 13 H 4.094331 5.923151 5.541130 2.517839 4.794590 14 C 4.268258 4.664981 2.765252 4.622131 5.352472 15 H 4.899413 5.485996 3.612811 4.927093 5.978310 16 H 4.860838 4.777156 2.486860 5.550474 5.928293 17 O 4.427878 5.705283 4.750719 3.714666 5.314919 18 S 4.936677 5.598989 4.092610 4.892155 5.916669 19 O 6.334898 6.843283 5.015484 6.251457 7.339413 11 12 13 14 15 11 C 0.000000 12 H 1.102818 0.000000 13 H 1.105037 1.804797 0.000000 14 C 2.727354 2.708461 3.825370 0.000000 15 H 2.702397 2.238955 3.774677 1.099911 0.000000 16 H 3.821897 3.755848 4.917411 1.095773 1.755303 17 O 1.464297 2.099813 2.012126 2.667246 2.913842 18 S 2.751402 3.061833 3.588782 1.959624 2.514251 19 O 3.824956 3.792735 4.636358 2.695794 2.894205 16 17 18 19 16 H 0.000000 17 O 3.633460 0.000000 18 S 2.532616 1.656501 0.000000 19 O 2.909834 2.756649 1.451818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729936 0.7235877 0.6056639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290831120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.640574936759E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840729 0.000578008 0.002527660 2 6 0.001035324 -0.000457378 0.001068547 3 6 0.003738793 -0.001222061 -0.008409991 4 6 0.003729082 -0.001054079 -0.007126181 5 6 0.001874142 0.000066268 0.001757518 6 6 0.000067234 -0.000293880 0.002926409 7 1 -0.000084818 0.000012145 0.000321430 8 1 -0.000113558 -0.000056972 0.000229790 9 1 0.000073850 0.000004279 0.000328234 10 1 0.000005375 0.000112584 0.000333285 11 6 0.005197127 0.000014584 -0.005982509 12 1 -0.000442270 0.000303818 -0.000063830 13 1 0.000041440 0.000077568 -0.000304794 14 6 0.008640326 0.002310842 -0.013312638 15 1 -0.000156515 -0.000642703 -0.000345613 16 1 0.000623627 0.000020441 -0.001195989 17 8 -0.000296708 0.009149434 0.006166940 18 16 -0.020484086 -0.016369510 0.017118197 19 8 -0.002607637 0.007446610 0.003963534 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484086 RMS 0.005430106 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157933 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03650 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783376 -1.116152 -0.420564 2 6 0 -1.593484 -1.543673 0.169855 3 6 0 -0.635882 -0.601907 0.584927 4 6 0 -0.920776 0.774109 0.455650 5 6 0 -2.139138 1.196658 -0.094505 6 6 0 -3.059335 0.251842 -0.553300 7 1 0 -3.498837 -1.850057 -0.790172 8 1 0 -1.387759 -2.607273 0.272110 9 1 0 -2.348119 2.259834 -0.204243 10 1 0 -3.985043 0.575698 -1.025165 11 6 0 0.253905 1.690697 0.640135 12 1 0 0.709768 1.640688 1.643784 13 1 0 0.048479 2.746377 0.381888 14 6 0 0.757617 -0.975006 0.914524 15 1 0 1.112679 -0.564963 1.873490 16 1 0 0.938586 -2.056349 0.968903 17 8 0 1.239317 1.312336 -0.357655 18 16 0 1.843667 -0.235307 -0.494946 19 8 0 3.198084 -0.608404 -0.122574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426353 1.405777 0.000000 4 C 2.794658 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428075 2.810262 2.421605 1.396399 7 H 1.089546 2.155434 3.412519 3.883905 3.408109 8 H 2.156614 1.088129 2.164409 3.418407 3.894723 9 H 3.410796 3.895650 3.426968 2.163364 1.089064 10 H 2.161459 3.411651 3.898208 3.409092 2.158491 11 C 4.269492 3.754352 2.459838 1.501348 2.551554 12 H 4.905482 4.197331 2.821557 2.195745 3.366761 13 H 4.856178 4.598427 3.423534 2.198804 2.722912 14 C 3.786953 2.530927 1.479756 2.467179 3.758384 15 H 4.554749 3.344184 2.172379 2.817504 4.189347 16 H 4.082596 2.704199 2.177565 3.425223 4.602747 17 O 4.699316 4.057070 2.840627 2.370054 3.390662 18 S 4.710727 3.737351 2.729228 3.092684 4.251307 19 O 6.010363 4.890743 3.898705 4.383001 5.634268 6 7 8 9 10 6 C 0.000000 7 H 2.160382 0.000000 8 H 3.413211 2.481627 0.000000 9 H 2.158634 4.307978 4.983767 0.000000 10 H 1.088336 2.485137 4.308145 2.487920 0.000000 11 C 3.804228 5.354045 4.615523 2.794176 4.688830 12 H 4.578450 5.985132 4.932168 3.626186 5.504430 13 H 4.093383 5.923207 5.544042 2.514748 4.791758 14 C 4.269518 4.667881 2.771215 4.621842 5.353495 15 H 4.895118 5.478380 3.603837 4.926823 5.974118 16 H 4.860887 4.777827 2.490165 5.550508 5.928415 17 O 4.431853 5.712959 4.760406 3.713621 5.318096 18 S 4.927488 5.589001 4.081264 4.886850 5.908699 19 O 6.330943 6.843694 5.018089 6.244504 7.335809 11 12 13 14 15 11 C 0.000000 12 H 1.103459 0.000000 13 H 1.106052 1.803395 0.000000 14 C 2.726717 2.715872 3.825607 0.000000 15 H 2.710473 2.253885 3.784491 1.101735 0.000000 16 H 3.823249 3.765090 4.919660 1.097730 1.752946 17 O 1.452508 2.096186 2.005366 2.661279 2.918613 18 S 2.743217 3.062555 3.589147 1.926983 2.500501 19 O 3.812582 3.790798 4.629152 2.676910 2.887052 16 17 18 19 16 H 0.000000 17 O 3.632938 0.000000 18 S 2.505638 1.667119 0.000000 19 O 2.897102 2.753412 1.453378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810601 0.7263795 0.6064494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588155114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.662800826930E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665215 0.000300853 0.002707451 2 6 0.000944383 -0.000577489 0.000362238 3 6 0.003410303 -0.000960932 -0.007643293 4 6 0.003402666 -0.000780756 -0.006150217 5 6 0.001445905 0.000016943 0.001120647 6 6 -0.000019957 -0.000093017 0.002885258 7 1 -0.000140379 0.000021085 0.000405451 8 1 -0.000085617 -0.000055146 0.000210209 9 1 0.000035982 0.000003191 0.000314780 10 1 -0.000052390 0.000068642 0.000389869 11 6 0.002197780 0.001308526 -0.003284017 12 1 -0.000327849 0.000250940 -0.000039842 13 1 -0.000059429 0.000117717 -0.000192187 14 6 0.005349764 0.000173005 -0.009268465 15 1 -0.000112259 -0.000597481 -0.000285118 16 1 0.000367370 -0.000122188 -0.000885269 17 8 0.003395437 0.006703220 0.003569409 18 16 -0.016448440 -0.013349749 0.011749256 19 8 -0.002638054 0.007572636 0.004033841 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448440 RMS 0.004214572 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 = 0.003465158 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30471 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784637 -1.115769 -0.415549 2 6 0 -1.591872 -1.544793 0.169915 3 6 0 -0.630253 -0.603450 0.571887 4 6 0 -0.914895 0.772881 0.445169 5 6 0 -2.136765 1.196674 -0.092954 6 6 0 -3.059538 0.251700 -0.548040 7 1 0 -3.502506 -1.849603 -0.780611 8 1 0 -1.389271 -2.608563 0.276093 9 1 0 -2.347645 2.259961 -0.197905 10 1 0 -3.986822 0.576823 -1.016092 11 6 0 0.256811 1.693428 0.635153 12 1 0 0.703598 1.645832 1.643397 13 1 0 0.047076 2.749017 0.377895 14 6 0 0.764892 -0.976387 0.900752 15 1 0 1.110432 -0.577187 1.869400 16 1 0 0.943802 -2.059942 0.952755 17 8 0 1.245302 1.320361 -0.353434 18 16 0 1.833668 -0.243453 -0.488595 19 8 0 3.194617 -0.597951 -0.116965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404429 0.000000 4 C 2.793522 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400765 0.000000 6 C 1.401105 2.428351 2.808370 2.420245 1.396992 7 H 1.089550 2.155674 3.410570 3.882743 3.408507 8 H 2.157278 1.088084 2.164274 3.418740 3.895481 9 H 3.410848 3.896491 3.426535 2.162805 1.089066 10 H 2.161196 3.412279 3.896316 3.407412 2.158497 11 C 4.271530 3.757679 2.463034 1.502131 2.550708 12 H 4.902395 4.197668 2.826050 2.194838 3.359214 13 H 4.856410 4.600676 3.425704 2.198870 2.720410 14 C 3.788302 2.532103 1.481102 2.467626 3.758890 15 H 4.547814 3.335709 2.171223 2.820118 4.188281 16 H 4.082275 2.703305 2.178090 3.425972 4.603145 17 O 4.709458 4.066025 2.841650 2.367267 3.394337 18 S 4.700533 3.723097 2.706497 3.075622 4.242032 19 O 6.009057 4.887667 3.886409 4.368440 5.625379 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413223 2.481614 0.000000 9 H 2.159282 4.308337 4.984545 0.000000 10 H 1.088409 2.485468 4.308561 2.487828 0.000000 11 C 3.804825 5.356298 4.620134 2.792515 4.688480 12 H 4.572438 5.982072 4.934521 3.616300 5.496881 13 H 4.092065 5.923595 5.547714 2.511058 4.788942 14 C 4.270065 4.669066 2.773917 4.622649 5.354021 15 H 4.890778 5.469990 3.593554 4.927621 5.969908 16 H 4.860329 4.776867 2.490398 5.551505 5.927895 17 O 4.439769 5.724756 4.772182 3.717029 5.326076 18 S 4.918554 5.580300 4.070114 4.882106 5.901628 19 O 6.326309 6.845329 5.020865 6.236256 7.332230 11 12 13 14 15 11 C 0.000000 12 H 1.103829 0.000000 13 H 1.106544 1.802646 0.000000 14 C 2.730678 2.726043 3.829788 0.000000 15 H 2.721714 2.271212 3.797229 1.103194 0.000000 16 H 3.828918 3.777227 4.925512 1.099457 1.751162 17 O 1.446927 2.094447 2.002909 2.660606 2.925725 18 S 2.738758 3.064612 3.591322 1.899937 2.488893 19 O 3.800895 3.786636 4.621050 2.661301 2.879220 16 17 18 19 16 H 0.000000 17 O 3.636410 0.000000 18 S 2.483744 1.676292 0.000000 19 O 2.889271 2.745117 1.454634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872519 0.7290484 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8357107730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.680068966525E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702490 0.000107520 0.002693386 2 6 0.000791541 -0.000597365 -0.000243445 3 6 0.002636972 -0.000758245 -0.006450663 4 6 0.002947381 -0.000532375 -0.005230932 5 6 0.001156187 -0.000016065 0.000600732 6 6 -0.000194976 -0.000045286 0.002799420 7 1 -0.000181319 0.000023237 0.000454275 8 1 -0.000051631 -0.000047802 0.000147151 9 1 0.000017988 -0.000002585 0.000259280 10 1 -0.000099385 0.000036701 0.000429637 11 6 0.001183260 0.001511767 -0.002292970 12 1 -0.000257979 0.000214145 -0.000038507 13 1 -0.000057919 0.000108651 -0.000178225 14 6 0.002640754 -0.001489019 -0.005680947 15 1 -0.000123698 -0.000548523 -0.000180634 16 1 0.000137565 -0.000218729 -0.000597311 17 8 0.004903614 0.004974482 0.002728133 18 16 -0.012321608 -0.010185268 0.006799685 19 8 -0.002424255 0.007464758 0.003981936 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321608 RMS 0.003220565 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 = 0.003492736 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57296 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786537 -1.115644 -0.409440 2 6 0 -1.590332 -1.546192 0.168788 3 6 0 -0.625111 -0.605044 0.558486 4 6 0 -0.908558 0.771802 0.433928 5 6 0 -2.134312 1.196624 -0.092076 6 6 0 -3.060274 0.251562 -0.541597 7 1 0 -3.508152 -1.849083 -0.767908 8 1 0 -1.390341 -2.610014 0.278957 9 1 0 -2.347242 2.260001 -0.191911 10 1 0 -3.990231 0.577633 -1.003831 11 6 0 0.259254 1.696619 0.630206 12 1 0 0.697309 1.651345 1.642696 13 1 0 0.046036 2.751719 0.372546 14 6 0 0.768797 -0.981057 0.890491 15 1 0 1.106986 -0.591221 1.866617 16 1 0 0.945094 -2.066478 0.939313 17 8 0 1.254411 1.327833 -0.348890 18 16 0 1.824424 -0.251117 -0.484326 19 8 0 3.190804 -0.585109 -0.110102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403308 0.000000 4 C 2.792941 2.430681 1.411227 0.000000 5 C 2.423365 2.808381 2.438632 1.399866 0.000000 6 C 1.400589 2.428435 2.806060 2.419128 1.397361 7 H 1.089569 2.155731 3.408647 3.882181 3.408888 8 H 2.157868 1.088049 2.164167 3.419475 3.896364 9 H 3.411052 3.897451 3.425976 2.162458 1.089072 10 H 2.160872 3.412504 3.894046 3.406106 2.158445 11 C 4.273936 3.761609 2.466759 1.502531 2.549675 12 H 4.899456 4.198803 2.831183 2.193975 3.351758 13 H 4.857104 4.603396 3.428246 2.198884 2.718108 14 C 3.787919 2.530952 1.481416 2.468700 3.759757 15 H 4.540372 3.327179 2.170613 2.823623 4.187945 16 H 4.080232 2.700517 2.178615 3.427430 4.603732 17 O 4.722659 4.076834 2.844635 2.366519 3.400973 18 S 4.691905 3.710032 2.685693 3.059207 4.233369 19 O 6.008300 4.884744 3.874096 4.352235 5.615315 6 7 8 9 10 6 C 0.000000 7 H 2.159751 0.000000 8 H 3.413298 2.481948 0.000000 9 H 2.159750 4.308603 4.985421 0.000000 10 H 1.088486 2.485359 4.308836 2.487768 0.000000 11 C 3.805335 5.359111 4.625109 2.790537 4.688319 12 H 4.566175 5.979123 4.937332 3.606319 5.489080 13 H 4.090917 5.924548 5.551587 2.507624 4.786702 14 C 4.269895 4.668623 2.772968 4.624473 5.354093 15 H 4.886291 5.460992 3.582294 4.929371 5.965511 16 H 4.858949 4.774229 2.487118 5.553159 5.926599 17 O 4.451068 5.740242 4.784929 3.723640 5.338354 18 S 4.910829 5.574072 4.059767 4.877912 5.896349 19 O 6.321565 6.848821 5.023793 6.226661 7.329256 11 12 13 14 15 11 C 0.000000 12 H 1.104118 0.000000 13 H 1.106836 1.802293 0.000000 14 C 2.738125 2.738697 3.837220 0.000000 15 H 2.735247 2.290651 3.812232 1.104158 0.000000 16 H 3.837555 3.791881 4.934020 1.100729 1.749996 17 O 1.443943 2.093189 2.002022 2.665118 2.934787 18 S 2.735986 3.068220 3.593594 1.880766 2.481394 19 O 3.787919 3.780416 4.610524 2.650298 2.872238 16 17 18 19 16 H 0.000000 17 O 3.643692 0.000000 18 S 2.468907 1.684144 0.000000 19 O 2.887722 2.732395 1.455537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918962 0.7313929 0.6075469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608363055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693706474187E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897762 -0.000014059 0.002516671 2 6 0.000512830 -0.000561006 -0.000665898 3 6 0.001749563 -0.000647930 -0.005048618 4 6 0.002451787 -0.000381427 -0.004409553 5 6 0.000962121 -0.000049941 0.000185063 6 6 -0.000419524 -0.000039288 0.002698723 7 1 -0.000203988 0.000025142 0.000454551 8 1 -0.000026765 -0.000042073 0.000059844 9 1 0.000021527 -0.000007974 0.000174081 10 1 -0.000129081 0.000022824 0.000449098 11 6 0.000967298 0.001189145 -0.001981748 12 1 -0.000211974 0.000177405 -0.000048345 13 1 -0.000017629 0.000074791 -0.000199568 14 6 0.000866905 -0.002328875 -0.003234269 15 1 -0.000140331 -0.000481068 -0.000098186 16 1 -0.000013854 -0.000250140 -0.000388722 17 8 0.005300975 0.003582997 0.002499163 18 16 -0.008737061 -0.007402803 0.003279828 19 8 -0.002035038 0.007134278 0.003757886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737061 RMS 0.002490018 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 = 0.003271361 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84125 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789518 -1.115722 -0.402585 2 6 0 -1.589347 -1.547766 0.166532 3 6 0 -0.621167 -0.606809 0.545932 4 6 0 -0.902188 0.770742 0.422359 5 6 0 -2.131783 1.196465 -0.092045 6 6 0 -3.061840 0.251442 -0.534010 7 1 0 -3.515741 -1.848471 -0.753115 8 1 0 -1.391109 -2.611597 0.279552 9 1 0 -2.346365 2.259907 -0.187623 10 1 0 -3.995327 0.578462 -0.988587 11 6 0 0.261927 1.699364 0.624752 12 1 0 0.690938 1.656788 1.641535 13 1 0 0.046119 2.753765 0.365305 14 6 0 0.769799 -0.988029 0.883187 15 1 0 1.102438 -0.606016 1.864902 16 1 0 0.943123 -2.074887 0.928355 17 8 0 1.265790 1.334285 -0.343715 18 16 0 1.816515 -0.257884 -0.481991 19 8 0 3.187114 -0.570290 -0.102314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420832 1.402397 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399198 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 1.089583 2.155729 3.407023 3.882354 3.409397 8 H 2.158356 1.088029 2.164012 3.420476 3.897182 9 H 3.411373 3.898318 3.425270 2.162253 1.089077 10 H 2.160471 3.412314 3.891603 3.405180 2.158358 11 C 4.276851 3.765772 2.470729 1.502820 2.548834 12 H 4.896817 4.200536 2.836518 2.193062 3.344392 13 H 4.858335 4.606238 3.430940 2.198845 2.716175 14 C 3.786589 2.528334 1.481167 2.470056 3.760621 15 H 4.533059 3.319196 2.170367 2.827528 4.187931 16 H 4.077256 2.696597 2.179106 3.429112 4.604130 17 O 4.738304 4.088812 2.849548 2.367399 3.409668 18 S 4.685908 3.699227 2.668458 3.044219 4.225666 19 O 6.008976 4.882860 3.863232 4.335440 5.604659 6 7 8 9 10 6 C 0.000000 7 H 2.159552 0.000000 8 H 3.413242 2.482504 0.000000 9 H 2.160052 4.308828 4.986213 0.000000 10 H 1.088568 2.485047 4.308899 2.487544 0.000000 11 C 3.806132 5.362502 4.629911 2.788790 4.688656 12 H 4.559753 5.976399 4.940550 3.596496 5.481005 13 H 4.090207 5.926068 5.555185 2.504716 4.785211 14 C 4.269215 4.667301 2.769454 4.626684 5.353864 15 H 4.881724 5.452090 3.571200 4.931593 5.960923 16 H 4.856959 4.770752 2.481460 5.554870 5.924797 17 O 4.465103 5.758523 4.797662 3.732131 5.354109 18 S 4.905147 5.571035 4.050774 4.873961 5.893524 19 O 6.317518 6.854601 5.027214 6.215841 7.327522 11 12 13 14 15 11 C 0.000000 12 H 1.104406 0.000000 13 H 1.107089 1.802197 0.000000 14 C 2.747144 2.752520 3.846158 0.000000 15 H 2.749401 2.310737 3.827888 1.104693 0.000000 16 H 3.847230 3.807575 4.943432 1.101518 1.749310 17 O 1.441857 2.091813 2.001307 2.672909 2.944392 18 S 2.733577 3.072825 3.594752 1.868806 2.477702 19 O 3.773151 3.772503 4.597158 2.643696 2.866547 16 17 18 19 16 H 0.000000 17 O 3.653045 0.000000 18 S 2.460364 1.690391 0.000000 19 O 2.891641 2.716094 1.456123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959262 0.7332124 0.6077220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418512576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704812030828E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134361 -0.000058402 0.002265385 2 6 0.000160054 -0.000500717 -0.000870561 3 6 0.001013193 -0.000612040 -0.003780984 4 6 0.001966901 -0.000342078 -0.003679613 5 6 0.000808746 -0.000091637 -0.000133420 6 6 -0.000648114 -0.000007906 0.002574582 7 1 -0.000210984 0.000029459 0.000418150 8 1 -0.000020208 -0.000039989 -0.000018808 9 1 0.000037306 -0.000009671 0.000083945 10 1 -0.000142601 0.000023336 0.000448044 11 6 0.000907358 0.000746613 -0.001822131 12 1 -0.000178007 0.000137577 -0.000059193 13 1 0.000018172 0.000036636 -0.000212591 14 6 -0.000027244 -0.002431154 -0.001968130 15 1 -0.000137591 -0.000399644 -0.000059337 16 1 -0.000081505 -0.000233053 -0.000268436 17 8 0.005153847 0.002444174 0.002321850 18 16 -0.005932882 -0.005299495 0.001354922 19 8 -0.001552080 0.006607989 0.003406324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607989 RMS 0.001984529 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 = 0.003180009 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10984 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793837 -1.115847 -0.395236 2 6 0 -1.589342 -1.549428 0.163475 3 6 0 -0.618584 -0.608879 0.534672 4 6 0 -0.896148 0.769486 0.410832 5 6 0 -2.129249 1.196157 -0.092913 6 6 0 -3.064447 0.251464 -0.525412 7 1 0 -3.525064 -1.847629 -0.737284 8 1 0 -1.392091 -2.613320 0.277635 9 1 0 -2.344587 2.259696 -0.185851 10 1 0 -4.001990 0.579684 -0.970878 11 6 0 0.264865 1.701207 0.618754 12 1 0 0.684529 1.661701 1.639882 13 1 0 0.047290 2.754801 0.356454 14 6 0 0.768971 -0.995966 0.877400 15 1 0 1.097320 -0.620550 1.863423 16 1 0 0.939312 -2.083901 0.918769 17 8 0 1.278588 1.339440 -0.338065 18 16 0 1.810210 -0.263700 -0.480908 19 8 0 3.184008 -0.554096 -0.093955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419395 1.401710 0.000000 4 C 2.793823 2.432913 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399898 2.427697 2.801110 2.417937 1.397890 7 H 1.089585 2.155762 3.405878 3.883125 3.410007 8 H 2.158720 1.088029 2.163831 3.421560 3.897797 9 H 3.411738 3.898954 3.424465 2.162113 1.089092 10 H 2.160052 3.411854 3.889319 3.404615 2.158245 11 C 4.280143 3.769879 2.474681 1.503092 2.548200 12 H 4.894436 4.202572 2.841676 2.192066 3.337163 13 H 4.859934 4.608925 3.433582 2.198751 2.714521 14 C 3.785178 2.525401 1.480746 2.471261 3.761195 15 H 4.526363 3.312218 2.170263 2.831278 4.187890 16 H 4.074327 2.692624 2.179509 3.430559 4.604166 17 O 4.755664 4.101478 2.856024 2.369635 3.419646 18 S 4.683027 3.691244 2.655106 3.031014 4.219130 19 O 6.011735 4.882810 3.854592 4.319069 5.594112 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413011 2.483126 0.000000 9 H 2.160207 4.309028 4.986817 0.000000 10 H 1.088649 2.484728 4.308786 2.487105 0.000000 11 C 3.807255 5.366250 4.634329 2.787210 4.689435 12 H 4.553251 5.973859 4.944074 3.586982 5.472686 13 H 4.089902 5.927929 5.558304 2.502060 4.784310 14 C 4.268379 4.665970 2.765093 4.628616 5.353586 15 H 4.877218 5.443881 3.561323 4.933768 5.956240 16 H 4.854861 4.767493 2.475233 5.556169 5.923000 17 O 4.481154 5.778569 4.809981 3.741315 5.372354 18 S 4.902005 5.571329 4.043616 4.870002 5.893474 19 O 6.314925 6.862853 5.031815 6.204131 7.327553 11 12 13 14 15 11 C 0.000000 12 H 1.104708 0.000000 13 H 1.107339 1.802256 0.000000 14 C 2.756041 2.766171 3.854926 0.000000 15 H 2.762741 2.330029 3.842722 1.104985 0.000000 16 H 3.856414 3.822886 4.952266 1.101967 1.748924 17 O 1.440144 2.090224 2.000424 2.681639 2.953129 18 S 2.730972 3.077674 3.594497 1.861557 2.476176 19 O 3.757093 3.763422 4.581557 2.640300 2.861820 16 17 18 19 16 H 0.000000 17 O 3.662513 0.000000 18 S 2.455747 1.695017 0.000000 19 O 2.899064 2.697350 1.456498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003797 0.7344006 0.6075840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901939198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714078501647E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321763 -0.000035973 0.002020787 2 6 -0.000174864 -0.000430715 -0.000896101 3 6 0.000505313 -0.000609213 -0.002843951 4 6 0.001523942 -0.000365247 -0.003050350 5 6 0.000660107 -0.000127418 -0.000348059 6 6 -0.000834896 0.000056054 0.002409061 7 1 -0.000208363 0.000034966 0.000369622 8 1 -0.000029393 -0.000037925 -0.000067844 9 1 0.000052538 -0.000008869 0.000010937 10 1 -0.000143682 0.000030332 0.000429075 11 6 0.000813448 0.000363321 -0.001663305 12 1 -0.000152022 0.000099726 -0.000066759 13 1 0.000036221 0.000005171 -0.000207360 14 6 -0.000369291 -0.002157259 -0.001440402 15 1 -0.000122918 -0.000320960 -0.000050049 16 1 -0.000095719 -0.000196631 -0.000207783 17 8 0.004674177 0.001578687 0.002081066 18 16 -0.003766270 -0.003810307 0.000509498 19 8 -0.001046565 0.005932262 0.003011918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932262 RMS 0.001614142 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 = 0.003651176 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37869 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799573 -1.115826 -0.387418 2 6 0 -1.590548 -1.551109 0.160001 3 6 0 -0.617172 -0.611336 0.524415 4 6 0 -0.890664 0.767872 0.399476 5 6 0 -2.126834 1.195710 -0.094592 6 6 0 -3.068181 0.251778 -0.515972 7 1 0 -3.535985 -1.846400 -0.720794 8 1 0 -1.393889 -2.615165 0.273770 9 1 0 -2.341849 2.259425 -0.186612 10 1 0 -4.010034 0.581549 -0.951262 11 6 0 0.267834 1.702047 0.612331 12 1 0 0.678008 1.665825 1.637769 13 1 0 0.049127 2.754784 0.346536 14 6 0 0.767208 -1.004027 0.871909 15 1 0 1.091937 -0.634398 1.861532 16 1 0 0.934793 -2.092789 0.909467 17 8 0 1.291983 1.343303 -0.332194 18 16 0 1.805674 -0.268669 -0.480442 19 8 0 3.181854 -0.537098 -0.085207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794897 2.434103 1.411603 0.000000 5 C 2.425185 2.810237 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799074 2.417846 1.398107 7 H 1.089579 2.155857 3.405201 3.884217 3.410612 8 H 2.158966 1.088042 2.163664 3.422569 3.898163 9 H 3.412060 3.899328 3.423644 2.161982 1.089123 10 H 2.159680 3.411312 3.887429 3.404362 2.158129 11 C 4.283560 3.773753 2.478449 1.503366 2.547657 12 H 4.892088 4.204617 2.846491 2.190986 3.330048 13 H 4.861625 4.611295 3.436039 2.198597 2.712952 14 C 3.784220 2.522919 1.480360 2.472116 3.761442 15 H 4.520331 3.306251 2.170131 2.834550 4.187625 16 H 4.072082 2.689324 2.179808 3.431583 4.603902 17 O 4.774012 4.114469 2.863436 2.372849 3.430240 18 S 4.683442 3.686346 2.645249 3.019754 4.214013 19 O 6.016954 4.885097 3.848344 4.303867 5.584343 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412669 2.483693 0.000000 9 H 2.160251 4.309189 4.987205 0.000000 10 H 1.088721 2.484507 4.308585 2.486524 0.000000 11 C 3.808589 5.370078 4.638348 2.785575 4.690469 12 H 4.546654 5.971288 4.947739 3.577746 5.464108 13 H 4.089813 5.929850 5.560930 2.499278 4.783724 14 C 4.267724 4.665164 2.761136 4.629991 5.353507 15 H 4.872824 5.436453 3.552993 4.935584 5.951508 16 H 4.853109 4.765114 2.469766 5.556936 5.921630 17 O 4.498470 5.799525 4.821885 3.750361 5.392114 18 S 4.901693 5.574974 4.038823 4.866164 5.896355 19 O 6.314335 6.873690 5.038319 6.192102 7.329712 11 12 13 14 15 11 C 0.000000 12 H 1.105023 0.000000 13 H 1.107581 1.802389 0.000000 14 C 2.763981 2.778958 3.862683 0.000000 15 H 2.774639 2.347856 3.856062 1.105183 0.000000 16 H 3.864440 3.837126 4.959864 1.102224 1.748721 17 O 1.438647 2.088477 1.999411 2.689835 2.960363 18 S 2.728154 3.082323 3.593135 1.856883 2.475483 19 O 3.740567 3.753766 4.564742 2.639055 2.857799 16 17 18 19 16 H 0.000000 17 O 3.670972 0.000000 18 S 2.453099 1.698326 0.000000 19 O 2.908408 2.677410 1.456755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058965 0.7349210 0.6071012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134726481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.721881731980E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428710 0.000023098 0.001819660 2 6 -0.000439155 -0.000356540 -0.000812686 3 6 0.000192772 -0.000606281 -0.002231536 4 6 0.001138826 -0.000399232 -0.002533185 5 6 0.000502807 -0.000143625 -0.000460662 6 6 -0.000952238 0.000133495 0.002200418 7 1 -0.000200361 0.000040645 0.000326322 8 1 -0.000045983 -0.000033698 -0.000086285 9 1 0.000059493 -0.000007878 -0.000035091 10 1 -0.000135613 0.000037824 0.000396430 11 6 0.000666694 0.000086730 -0.001483254 12 1 -0.000132357 0.000067513 -0.000070015 13 1 0.000039279 -0.000016367 -0.000188860 14 6 -0.000447219 -0.001795420 -0.001249537 15 1 -0.000107612 -0.000256632 -0.000052583 16 1 -0.000087203 -0.000159422 -0.000178163 17 8 0.003991754 0.000961430 0.001787781 18 16 -0.002044317 -0.002734930 0.000211806 19 8 -0.000570857 0.005159289 0.002639441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159289 RMS 0.001322542 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 = 0.004431468 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64765 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806706 -1.115498 -0.379012 2 6 0 -1.593039 -1.552747 0.156432 3 6 0 -0.616650 -0.614192 0.514608 4 6 0 -0.885875 0.765837 0.388262 5 6 0 -2.124714 1.195185 -0.096891 6 6 0 -3.073020 0.252498 -0.505879 7 1 0 -3.548464 -1.844666 -0.703472 8 1 0 -1.396965 -2.617077 0.268817 9 1 0 -2.338416 2.259168 -0.189366 10 1 0 -4.019227 0.584160 -0.930298 11 6 0 0.270545 1.701957 0.605628 12 1 0 0.671251 1.669038 1.635252 13 1 0 0.051158 2.753835 0.336073 14 6 0 0.765037 -1.011904 0.865963 15 1 0 1.086313 -0.647653 1.858899 16 1 0 0.930156 -2.101327 0.899630 17 8 0 1.305202 1.346002 -0.326375 18 16 0 1.803104 -0.272853 -0.480182 19 8 0 3.180930 -0.519857 -0.076085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400896 0.000000 4 C 2.796018 2.435089 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797552 2.417976 1.398290 7 H 1.089572 2.156001 3.404896 3.885355 3.411114 8 H 2.159119 1.088060 2.163528 3.423388 3.898295 9 H 3.412276 3.899470 3.422902 2.161844 1.089165 10 H 2.159389 3.410828 3.886043 3.404336 2.158031 11 C 4.286844 3.777276 2.481923 1.503621 2.547080 12 H 4.889486 4.206401 2.850907 2.189840 3.322992 13 H 4.863174 4.613275 3.438233 2.198384 2.711322 14 C 3.783919 2.521204 1.480096 2.472666 3.761515 15 H 4.514722 3.300987 2.169867 2.837297 4.187107 16 H 4.070740 2.686968 2.180006 3.432215 4.603507 17 O 4.792655 4.127427 2.871085 2.376577 3.440891 18 S 4.687284 3.684724 2.638433 3.010595 4.210677 19 O 6.024810 4.889959 3.844402 4.290400 5.575989 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412298 2.484133 0.000000 9 H 2.160220 4.309289 4.987388 0.000000 10 H 1.088779 2.484404 4.308371 2.485912 0.000000 11 C 3.809961 5.373742 4.641991 2.783735 4.691554 12 H 4.539889 5.968395 4.951307 3.568694 5.455235 13 H 4.089750 5.931622 5.563118 2.496166 4.783223 14 C 4.267476 4.665074 2.758154 4.630881 5.353799 15 H 4.868521 5.429525 3.545935 4.936980 5.946724 16 H 4.851945 4.763807 2.465647 5.557284 5.920885 17 O 4.516282 5.820708 4.833421 3.758803 5.412455 18 S 4.904410 5.582091 4.036933 4.862910 5.902255 19 O 6.316102 6.887197 5.047218 6.180534 7.334221 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 H 1.107809 1.802545 0.000000 14 C 2.770801 2.790708 3.869264 0.000000 15 H 2.785109 2.364182 3.867903 1.105359 0.000000 16 H 3.871239 3.850172 4.966170 1.102380 1.748642 17 O 1.437307 2.086679 1.998364 2.696881 2.966142 18 S 2.725361 3.086599 3.591160 1.853614 2.474988 19 O 3.724450 3.744119 4.547792 2.639337 2.854455 16 17 18 19 16 H 0.000000 17 O 3.678020 0.000000 18 S 2.451375 1.700662 0.000000 19 O 2.918741 2.657523 1.456952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127060 0.7347650 0.6062456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142222684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728464169938E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458572 0.000088621 0.001663013 2 6 -0.000619543 -0.000281918 -0.000680618 3 6 0.000016332 -0.000586914 -0.001850140 4 6 0.000815612 -0.000416192 -0.002118368 5 6 0.000340814 -0.000139812 -0.000487578 6 6 -0.000998926 0.000203637 0.001964278 7 1 -0.000188385 0.000045857 0.000293379 8 1 -0.000062358 -0.000027894 -0.000083757 9 1 0.000057067 -0.000007436 -0.000055782 10 1 -0.000121775 0.000042978 0.000355157 11 6 0.000493004 -0.000090438 -0.001292935 12 1 -0.000116869 0.000041648 -0.000069611 13 1 0.000033871 -0.000028632 -0.000163906 14 6 -0.000420236 -0.001470586 -0.001190999 15 1 -0.000095390 -0.000209883 -0.000058157 16 1 -0.000072836 -0.000128165 -0.000164758 17 8 0.003226201 0.000538486 0.001463731 18 16 -0.000666846 -0.001914648 0.000150201 19 8 -0.000161165 0.004341292 0.002326851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341292 RMS 0.001088802 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 = 0.005373952 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91659 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815132 -1.114772 -0.369882 2 6 0 -1.596774 -1.554281 0.153015 3 6 0 -0.616762 -0.617381 0.504767 4 6 0 -0.881882 0.763411 0.377147 5 6 0 -2.123085 1.194657 -0.099556 6 6 0 -3.078865 0.253673 -0.495334 7 1 0 -3.562429 -1.842380 -0.684988 8 1 0 -1.401536 -2.618975 0.263562 9 1 0 -2.334724 2.258986 -0.193338 10 1 0 -4.029304 0.587493 -0.908562 11 6 0 0.272742 1.701075 0.598785 12 1 0 0.664198 1.671275 1.632377 13 1 0 0.053012 2.752142 0.325513 14 6 0 0.762743 -1.019552 0.859104 15 1 0 1.080400 -0.660691 1.855364 16 1 0 0.925642 -2.109536 0.888564 17 8 0 1.317554 1.347688 -0.320929 18 16 0 1.802693 -0.276222 -0.479900 19 8 0 3.181402 -0.502994 -0.066476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400690 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 1.089568 2.156166 3.404863 3.886336 3.411456 8 H 2.159197 1.088077 2.163431 3.423956 3.898240 9 H 3.412360 3.899428 3.422313 2.161700 1.089212 10 H 2.159189 3.410476 3.885185 3.404448 2.157964 11 C 4.289788 3.780363 2.485014 1.503827 2.546395 12 H 4.886393 4.207698 2.854875 2.188649 3.315977 13 H 4.864447 4.614848 3.440118 2.198123 2.709583 14 C 3.784265 2.520281 1.479977 2.473060 3.761615 15 H 4.509221 3.296021 2.169412 2.839672 4.186448 16 H 4.070213 2.685503 2.180101 3.432566 4.603130 17 O 4.810946 4.139971 2.878342 2.380380 3.451148 18 S 4.694632 3.686514 2.634335 3.003715 4.209498 19 O 6.035292 4.897382 3.842585 4.279119 5.569623 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411959 2.484413 0.000000 9 H 2.160145 4.309313 4.987394 0.000000 10 H 1.088819 2.484399 4.308188 2.485365 0.000000 11 C 3.811213 5.377052 4.645258 2.781655 4.692522 12 H 4.532911 5.964925 4.954509 3.559800 5.446092 13 H 4.089595 5.933140 5.564930 2.492727 4.782672 14 C 4.267735 4.665659 2.756253 4.631495 5.354526 15 H 4.864292 5.422697 3.539593 4.938093 5.941913 16 H 4.851393 4.763426 2.462908 5.557381 5.920737 17 O 4.533850 5.841516 4.844533 3.766414 5.432505 18 S 4.910258 5.592803 4.038355 4.860824 5.911171 19 O 6.320397 6.903316 5.058619 6.170273 7.341156 11 12 13 14 15 11 C 0.000000 12 H 1.105639 0.000000 13 H 1.108017 1.802697 0.000000 14 C 2.776631 2.801466 3.874805 0.000000 15 H 2.794501 2.379288 3.878582 1.105541 0.000000 16 H 3.876984 3.862142 4.971360 1.102483 1.748658 17 O 1.436102 2.084943 1.997360 2.702614 2.970872 18 S 2.722868 3.090409 3.589020 1.851207 2.474465 19 O 3.709555 3.734952 4.531710 2.640728 2.851762 16 17 18 19 16 H 0.000000 17 O 3.683595 0.000000 18 S 2.450092 1.702268 0.000000 19 O 2.929425 2.638883 1.457116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207774 0.7339457 0.6050021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926198003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734030878643E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425442 0.000140665 0.001535638 2 6 -0.000722024 -0.000211083 -0.000540092 3 6 -0.000076744 -0.000547953 -0.001604959 4 6 0.000552979 -0.000408359 -0.001781813 5 6 0.000186729 -0.000124014 -0.000453141 6 6 -0.000990535 0.000252763 0.001725059 7 1 -0.000172663 0.000049918 0.000268459 8 1 -0.000073932 -0.000021701 -0.000071082 9 1 0.000048020 -0.000007197 -0.000058589 10 1 -0.000105827 0.000045046 0.000310700 11 6 0.000324266 -0.000191757 -0.001109510 12 1 -0.000103039 0.000021653 -0.000066607 13 1 0.000025362 -0.000033721 -0.000137704 14 6 -0.000359832 -0.001210719 -0.001183549 15 1 -0.000085545 -0.000178853 -0.000064396 16 1 -0.000059190 -0.000103324 -0.000161079 17 8 0.002480533 0.000261323 0.001127718 18 16 0.000397925 -0.001264667 0.000170536 19 8 0.000158959 0.003531980 0.002094412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531980 RMS 0.000907665 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 = 0.006386403 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18548 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824628 -1.113643 -0.359999 2 6 0 -1.601597 -1.555652 0.149916 3 6 0 -0.617318 -0.620775 0.494625 4 6 0 -0.878751 0.760699 0.366191 5 6 0 -2.122120 1.194187 -0.102297 6 6 0 -3.085551 0.255276 -0.484543 7 1 0 -3.577622 -1.839589 -0.665217 8 1 0 -1.407540 -2.620773 0.258564 9 1 0 -2.331231 2.258913 -0.197745 10 1 0 -4.039970 0.591414 -0.886625 11 6 0 0.274275 1.699567 0.591931 12 1 0 0.656964 1.672505 1.629166 13 1 0 0.054457 2.749918 0.315247 14 6 0 0.760479 -1.026981 0.851047 15 1 0 1.074241 -0.673933 1.850827 16 1 0 0.921332 -2.117472 0.875674 17 8 0 1.328480 1.348535 -0.316228 18 16 0 1.804526 -0.278701 -0.479499 19 8 0 3.183276 -0.487176 -0.056180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398522 7 H 1.089567 2.156325 3.405017 3.887056 3.411622 8 H 2.159213 1.088092 2.163370 3.424260 3.898046 9 H 3.412316 3.899249 3.421911 2.161566 1.089256 10 H 2.159077 3.410276 3.884817 3.404631 2.157928 11 C 4.292262 3.782951 2.487648 1.503961 2.545598 12 H 4.882712 4.208358 2.858341 2.187445 3.309088 13 H 4.865407 4.616035 3.441661 2.197832 2.707790 14 C 3.785120 2.520015 1.479988 2.473451 3.761892 15 H 4.503585 3.290993 2.168752 2.841917 4.185844 16 H 4.070231 2.684686 2.180080 3.432746 4.602838 17 O 4.828306 4.151739 2.884752 2.383929 3.460669 18 S 4.705367 3.691672 2.632730 2.999254 4.210728 19 O 6.048113 4.907048 3.842623 4.270323 5.565639 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411684 2.484527 0.000000 9 H 2.160049 4.309262 4.987260 0.000000 10 H 1.088841 2.484465 4.308050 2.484934 0.000000 11 C 3.812243 5.379884 4.648115 2.779410 4.693276 12 H 4.525784 5.960765 4.957112 3.551168 5.436833 13 H 4.089322 5.934382 5.566415 2.489127 4.782047 14 C 4.268481 4.666745 2.755270 4.632034 5.355653 15 H 4.860170 5.415631 3.533373 4.939177 5.937163 16 H 4.851313 4.763628 2.461257 5.557350 5.921004 17 O 4.550518 5.861379 4.855059 3.773104 5.451499 18 S 4.919148 5.606995 4.043193 4.860387 5.922921 19 O 6.327157 6.921683 5.072168 6.162048 7.350394 11 12 13 14 15 11 C 0.000000 12 H 1.105912 0.000000 13 H 1.108202 1.802836 0.000000 14 C 2.781654 2.811300 3.879499 0.000000 15 H 2.803260 2.393538 3.888537 1.105735 0.000000 16 H 3.881878 3.873185 4.975644 1.102566 1.748746 17 O 1.435035 2.083374 1.996440 2.707071 2.975086 18 S 2.720878 3.093634 3.587046 1.849409 2.473853 19 O 3.696509 3.726509 4.517327 2.642801 2.849489 16 17 18 19 16 H 0.000000 17 O 3.687763 0.000000 18 S 2.449001 1.703283 0.000000 19 O 2.939831 2.622542 1.457262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299016 0.7325158 0.6033868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491695716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738780743729E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345687 0.000170891 0.001420724 2 6 -0.000759872 -0.000148650 -0.000414920 3 6 -0.000123220 -0.000494229 -0.001429797 4 6 0.000348733 -0.000379532 -0.001502007 5 6 0.000054118 -0.000104432 -0.000381656 6 6 -0.000946546 0.000276118 0.001506168 7 1 -0.000153983 0.000052198 0.000247284 8 1 -0.000079113 -0.000015930 -0.000056168 9 1 0.000036073 -0.000006738 -0.000051408 10 1 -0.000090847 0.000044361 0.000268143 11 6 0.000184303 -0.000240761 -0.000946996 12 1 -0.000089058 0.000006856 -0.000061858 13 1 0.000016999 -0.000033915 -0.000113540 14 6 -0.000295648 -0.001009765 -0.001193476 15 1 -0.000076634 -0.000159464 -0.000071016 16 1 -0.000048095 -0.000083310 -0.000162861 17 8 0.001828765 0.000091654 0.000798346 18 16 0.001162501 -0.000750908 0.000198162 19 8 0.000377212 0.002785554 0.001946876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785554 RMS 0.000775663 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 = 0.007337950 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45433 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834842 -1.112182 -0.349498 2 6 0 -1.607237 -1.556822 0.147212 3 6 0 -0.618180 -0.624212 0.484155 4 6 0 -0.876489 0.757855 0.355560 5 6 0 -2.121911 1.193809 -0.104821 6 6 0 -3.092846 0.257208 -0.473682 7 1 0 -3.593562 -1.836428 -0.644404 8 1 0 -1.414649 -2.622400 0.254101 9 1 0 -2.328312 2.258953 -0.201920 10 1 0 -4.050919 0.595710 -0.864963 11 6 0 0.275131 1.697610 0.585170 12 1 0 0.649839 1.672755 1.625620 13 1 0 0.055410 2.747380 0.305580 14 6 0 0.758332 -1.034180 0.841681 15 1 0 1.068002 -0.687679 1.845246 16 1 0 0.917254 -2.125151 0.860593 17 8 0 1.337641 1.348738 -0.312635 18 16 0 1.808478 -0.280242 -0.478989 19 8 0 3.186340 -0.472978 -0.044965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796127 2.418787 1.398568 7 H 1.089567 2.156460 3.405291 3.887508 3.411633 8 H 2.159176 1.088105 2.163341 3.424330 3.897755 9 H 3.412170 3.898972 3.421680 2.161451 1.089294 10 H 2.159037 3.410201 3.884846 3.404846 2.157918 11 C 4.294237 3.785029 2.489792 1.504023 2.544742 12 H 4.878521 4.208355 2.861271 2.186268 3.302486 13 H 4.866097 4.616885 3.442854 2.197531 2.706056 14 C 3.786277 2.520190 1.480096 2.473932 3.762393 15 H 4.497699 3.285671 2.167904 2.844253 4.185488 16 H 4.070461 2.684206 2.179927 3.432827 4.602613 17 O 4.844285 4.162456 2.890093 2.387047 3.469249 18 S 4.719038 3.699850 2.633368 2.997193 4.214355 19 O 6.062670 4.918336 3.844114 4.264030 5.564108 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411474 2.484496 0.000000 9 H 2.159942 4.309153 4.987018 0.000000 10 H 1.088847 2.484576 4.307952 2.484629 0.000000 11 C 3.813029 5.382198 4.650532 2.777145 4.693802 12 H 4.518686 5.955990 4.958985 3.543009 5.427721 13 H 4.088975 5.935382 5.567608 2.485608 4.781401 14 C 4.269594 4.668086 2.754912 4.632624 5.357058 15 H 4.856222 5.408156 3.526818 4.940494 5.932594 16 H 4.851477 4.764014 2.460256 5.557248 5.921433 17 O 4.565806 5.879805 4.864794 3.778883 5.468884 18 S 4.930706 5.624154 4.051132 4.861822 5.937070 19 O 6.336020 6.941570 5.087097 6.156255 7.361550 11 12 13 14 15 11 C 0.000000 12 H 1.106146 0.000000 13 H 1.108361 1.802962 0.000000 14 C 2.786029 2.820253 3.883516 0.000000 15 H 2.811768 2.407228 3.898146 1.105939 0.000000 16 H 3.886089 3.883410 4.979195 1.102648 1.748884 17 O 1.434118 2.082040 1.995622 2.710413 2.979286 18 S 2.719465 3.096130 3.585428 1.848079 2.473131 19 O 3.685602 3.718718 4.505143 2.645054 2.847165 16 17 18 19 16 H 0.000000 17 O 3.690677 0.000000 18 S 2.447948 1.703801 0.000000 19 O 2.949316 2.609212 1.457405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397406 0.7305837 0.6014607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864744471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742901768155E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236322 0.000180675 0.001307777 2 6 -0.000749018 -0.000098180 -0.000316974 3 6 -0.000144328 -0.000433882 -0.001288519 4 6 0.000199335 -0.000338453 -0.001266840 5 6 -0.000047931 -0.000085596 -0.000292639 6 6 -0.000883164 0.000277022 0.001322315 7 1 -0.000134189 0.000052311 0.000226755 8 1 -0.000078505 -0.000011073 -0.000043428 9 1 0.000024235 -0.000005891 -0.000039933 10 1 -0.000078404 0.000041740 0.000231141 11 6 0.000084130 -0.000256316 -0.000813279 12 1 -0.000074456 -0.000003466 -0.000056195 13 1 0.000010281 -0.000031271 -0.000093095 14 6 -0.000238768 -0.000855665 -0.001202162 15 1 -0.000067937 -0.000147260 -0.000077648 16 1 -0.000039665 -0.000066561 -0.000166270 17 8 0.001307292 -0.000004239 0.000493440 18 16 0.001653172 -0.000361014 0.000203732 19 8 0.000494243 0.002147120 0.001871822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147120 RMS 0.000684207 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 = 0.008114180 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72320 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845360 -1.110502 -0.338641 2 6 0 -1.613356 -1.557782 0.144877 3 6 0 -0.619239 -0.627545 0.473487 4 6 0 -0.875003 0.755031 0.345446 5 6 0 -2.122437 1.193532 -0.106877 6 6 0 -3.100486 0.259342 -0.462857 7 1 0 -3.609660 -1.833061 -0.623080 8 1 0 -1.422387 -2.623819 0.250184 9 1 0 -2.326174 2.259092 -0.205367 10 1 0 -4.061875 0.600157 -0.843847 11 6 0 0.275434 1.695376 0.578557 12 1 0 0.643195 1.672137 1.621726 13 1 0 0.055918 2.744718 0.296674 14 6 0 0.756347 -1.041121 0.831075 15 1 0 1.061913 -0.702030 1.838655 16 1 0 0.913414 -2.132553 0.843304 17 8 0 1.344969 1.348491 -0.310421 18 16 0 1.814195 -0.280892 -0.478439 19 8 0 3.190206 -0.460697 -0.032640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798302 2.436082 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796408 2.419057 1.398575 7 H 1.089565 2.156563 3.405634 3.887751 3.411534 8 H 2.159096 1.088115 2.163336 3.424227 3.897401 9 H 3.411961 3.898629 3.421570 2.161364 1.089324 10 H 2.159050 3.410209 3.885147 3.405078 2.157925 11 C 4.295761 3.786640 2.491474 1.504027 2.543905 12 H 4.874027 4.207788 2.863692 2.185155 3.296339 13 H 4.866596 4.617469 3.443727 2.197237 2.704489 14 C 3.787524 2.520575 1.480254 2.474530 3.763087 15 H 4.491576 3.279979 2.166911 2.846813 4.185491 16 H 4.070622 2.683790 2.179642 3.432847 4.602399 17 O 4.858631 4.171978 2.894364 2.389693 3.476829 18 S 4.734897 3.710401 2.635893 2.997284 4.220077 19 O 6.078153 4.930448 3.846541 4.259914 5.564725 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411314 2.484361 0.000000 9 H 2.159829 4.309007 4.986701 0.000000 10 H 1.088842 2.484711 4.307880 2.484428 0.000000 11 C 3.813604 5.384028 4.652513 2.775009 4.694144 12 H 4.511832 5.950827 4.960141 3.535525 5.419030 13 H 4.088627 5.936200 5.568549 2.482386 4.780811 14 C 4.270904 4.669448 2.754859 4.633309 5.358584 15 H 4.852501 5.400274 3.519696 4.942206 5.928298 16 H 4.851661 4.764260 2.459492 5.557085 5.921798 17 O 4.579470 5.896471 4.873580 3.783850 5.484388 18 S 4.944308 5.643434 4.061485 4.865053 5.952980 19 O 6.346365 6.962053 5.102461 6.152848 7.374019 11 12 13 14 15 11 C 0.000000 12 H 1.106341 0.000000 13 H 1.108496 1.803078 0.000000 14 C 2.789885 2.828374 3.886999 0.000000 15 H 2.820275 2.420547 3.907660 1.106151 0.000000 16 H 3.889750 3.892894 4.982156 1.102744 1.749049 17 O 1.433359 2.080968 1.994910 2.712883 2.983837 18 S 2.718577 3.097782 3.584223 1.847111 2.472288 19 O 3.676698 3.711222 4.495208 2.646992 2.844225 16 17 18 19 16 H 0.000000 17 O 3.692558 0.000000 18 S 2.446847 1.703904 0.000000 19 O 2.957391 2.599081 1.457558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499169 0.7283028 0.5993222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095421266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746551943474E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113187 0.000176764 0.001193918 2 6 -0.000705997 -0.000060728 -0.000249221 3 6 -0.000150555 -0.000374542 -0.001165918 4 6 0.000097577 -0.000293853 -0.001070149 5 6 -0.000117517 -0.000068812 -0.000199498 6 6 -0.000811444 0.000263638 0.001176922 7 1 -0.000115336 0.000050333 0.000205782 8 1 -0.000073873 -0.000007347 -0.000034528 9 1 0.000014235 -0.000004705 -0.000027379 10 1 -0.000068483 0.000038122 0.000201243 11 6 0.000022691 -0.000252301 -0.000709659 12 1 -0.000059793 -0.000010120 -0.000050606 13 1 0.000005584 -0.000027456 -0.000076828 14 6 -0.000192113 -0.000737575 -0.001198748 15 1 -0.000059492 -0.000138708 -0.000083451 16 1 -0.000033476 -0.000052245 -0.000168413 17 8 0.000916069 -0.000055998 0.000225797 18 16 0.001920386 -0.000084698 0.000186958 19 8 0.000524725 0.001640233 0.001843776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920386 RMS 0.000620647 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 = 0.008702678 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99215 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855811 -1.108707 -0.327718 2 6 0 -1.619635 -1.558552 0.142801 3 6 0 -0.620411 -0.630682 0.462789 4 6 0 -0.874137 0.752333 0.335982 5 6 0 -2.123584 1.193354 -0.108284 6 6 0 -3.108231 0.261569 -0.452097 7 1 0 -3.625405 -1.829626 -0.601834 8 1 0 -1.430295 -2.625033 0.246634 9 1 0 -2.324853 2.259314 -0.207766 10 1 0 -4.072638 0.604597 -0.823317 11 6 0 0.275376 1.693007 0.572087 12 1 0 0.637358 1.670822 1.617466 13 1 0 0.056104 2.742066 0.288531 14 6 0 0.754531 -1.047796 0.819436 15 1 0 1.056160 -0.716934 1.831169 16 1 0 0.909802 -2.139657 0.824086 17 8 0 1.350612 1.347936 -0.309715 18 16 0 1.821210 -0.280792 -0.477924 19 8 0 3.194430 -0.450282 -0.019110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425652 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796852 2.419317 1.398556 7 H 1.089559 2.156635 3.406007 3.887865 3.411373 8 H 2.158987 1.088124 2.163348 3.424018 3.897011 9 H 3.411726 3.898247 3.421527 2.161303 1.089347 10 H 2.159096 3.410252 3.885596 3.405321 2.157943 11 C 4.296927 3.787873 2.492771 1.503992 2.543142 12 H 4.869471 4.206840 2.865690 2.184133 3.290743 13 H 4.866977 4.617862 3.444338 2.196960 2.703149 14 C 3.788700 2.520986 1.480421 2.475228 3.763903 15 H 4.485287 3.273956 2.165823 2.849627 4.185863 16 H 4.070547 2.683260 2.179241 3.432825 4.602141 17 O 4.871285 4.180288 2.897693 2.391897 3.483462 18 S 4.752108 3.722550 2.639862 2.999113 4.227427 19 O 6.093782 4.942641 3.849387 4.257418 5.566935 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484166 0.000000 9 H 2.159714 4.308847 4.986338 0.000000 10 H 1.088831 2.484857 4.307816 2.484300 0.000000 11 C 3.814022 5.385455 4.654106 2.773097 4.694360 12 H 4.505388 5.945551 4.960720 3.528809 5.410944 13 H 4.088326 5.936887 5.569281 2.479580 4.780323 14 C 4.272255 4.670665 2.754858 4.634084 5.360093 15 H 4.849013 5.392090 3.511987 4.944346 5.924298 16 H 4.851713 4.764186 2.458678 5.556857 5.921957 17 O 4.591486 5.911259 4.881338 3.788145 5.497998 18 S 4.959254 5.663908 4.073418 4.869801 5.969979 19 O 6.357495 6.982286 5.117445 6.151422 7.387137 11 12 13 14 15 11 C 0.000000 12 H 1.106499 0.000000 13 H 1.108607 1.803188 0.000000 14 C 2.793344 2.835747 3.890079 0.000000 15 H 2.828909 2.433607 3.917209 1.106369 0.000000 16 H 3.892982 3.901720 4.984659 1.102855 1.749221 17 O 1.432753 2.080147 1.994303 2.714743 2.988943 18 S 2.718089 3.098541 3.583395 1.846413 2.471322 19 O 3.669343 3.703522 4.487184 2.648261 2.840217 16 17 18 19 16 H 0.000000 17 O 3.693660 0.000000 18 S 2.445664 1.703676 0.000000 19 O 2.963864 2.591854 1.457729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601152 0.7258334 0.5970793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245315725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749847463068E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988496 0.000166349 0.001080867 2 6 -0.000645845 -0.000034738 -0.000208715 3 6 -0.000147326 -0.000320939 -0.001056990 4 6 0.000032976 -0.000251712 -0.000906744 5 6 -0.000159015 -0.000053972 -0.000110272 6 6 -0.000738123 0.000244543 0.001065152 7 1 -0.000098659 0.000046851 0.000184665 8 1 -0.000067131 -0.000004702 -0.000029477 9 1 0.000006638 -0.000003356 -0.000015272 10 1 -0.000060304 0.000034291 0.000178152 11 6 -0.000008311 -0.000238269 -0.000632332 12 1 -0.000045906 -0.000013963 -0.000045910 13 1 0.000002694 -0.000023580 -0.000064431 14 6 -0.000155172 -0.000646675 -0.001178959 15 1 -0.000051699 -0.000131658 -0.000087633 16 1 -0.000028986 -0.000040134 -0.000167893 17 8 0.000632326 -0.000085759 0.000000307 18 16 0.002027096 0.000093854 0.000160283 19 8 0.000493244 0.001263569 0.001835203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027096 RMS 0.000573483 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 = 0.009189015 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26119 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865937 -1.106865 -0.316967 2 6 0 -1.625831 -1.559163 0.140833 3 6 0 -0.621625 -0.633589 0.452189 4 6 0 -0.873714 0.749816 0.327223 5 6 0 -2.125204 1.193270 -0.108939 6 6 0 -3.115899 0.263828 -0.441376 7 1 0 -3.640460 -1.826203 -0.581141 8 1 0 -1.438029 -2.626069 0.243180 9 1 0 -2.324269 2.259614 -0.208942 10 1 0 -4.083084 0.608953 -0.803264 11 6 0 0.275145 1.690597 0.565715 12 1 0 0.632539 1.669000 1.612816 13 1 0 0.056104 2.739495 0.281038 14 6 0 0.752875 -1.054225 0.807022 15 1 0 1.050836 -0.732274 1.822951 16 1 0 0.906389 -2.146464 0.803360 17 8 0 1.354811 1.347150 -0.310527 18 16 0 1.829079 -0.280136 -0.477484 19 8 0 3.198637 -0.441434 -0.004388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798428 2.435530 1.411728 0.000000 5 C 2.425404 2.808496 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 1.089550 2.156684 3.406386 3.887915 3.411187 8 H 2.158858 1.088133 2.163371 3.423757 3.896607 9 H 3.411489 3.897847 3.421508 2.161266 1.089365 10 H 2.159158 3.410299 3.886100 3.405569 2.157964 11 C 4.297828 3.788823 2.493778 1.503937 2.542473 12 H 4.865062 4.205711 2.867386 2.183220 3.285712 13 H 4.867281 4.618119 3.444751 2.196706 2.702036 14 C 3.789713 2.521312 1.480572 2.475998 3.764779 15 H 4.478916 3.267693 2.164684 2.852664 4.186544 16 H 4.070178 2.682537 2.178748 3.432771 4.601812 17 O 4.882309 4.187434 2.900235 2.393712 3.489243 18 S 4.769950 3.735590 2.644839 3.002240 4.235930 19 O 6.108974 4.954382 3.852245 4.255947 5.570141 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483947 0.000000 9 H 2.159598 4.308687 4.985953 0.000000 10 H 1.088817 2.485003 4.307752 2.484216 0.000000 11 C 3.814326 5.386569 4.655384 2.771431 4.694489 12 H 4.499445 5.940405 4.960925 3.522832 5.403540 13 H 4.088082 5.937469 5.569843 2.477205 4.779937 14 C 4.273543 4.671653 2.754755 4.634925 5.361500 15 H 4.845728 5.383735 3.503796 4.946850 5.920560 16 H 4.851564 4.763743 2.457665 5.556567 5.921859 17 O 4.601951 5.924199 4.888048 3.791904 5.509848 18 S 4.974937 5.684798 4.086166 4.875730 5.987510 19 O 6.368808 7.001677 5.131529 6.151422 7.400336 11 12 13 14 15 11 C 0.000000 12 H 1.106624 0.000000 13 H 1.108697 1.803294 0.000000 14 C 2.796516 2.842488 3.892873 0.000000 15 H 2.837718 2.446477 3.926853 1.106592 0.000000 16 H 3.895893 3.909985 4.986824 1.102981 1.749390 17 O 1.432283 2.079547 1.993794 2.716219 2.994685 18 S 2.717860 3.098418 3.582871 1.845910 2.470241 19 O 3.662974 3.695151 4.480546 2.648707 2.834925 16 17 18 19 16 H 0.000000 17 O 3.694208 0.000000 18 S 2.444402 1.703192 0.000000 19 O 2.968836 2.586977 1.457919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701296 0.7233076 0.5948229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7370945274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.752866027847E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870060 0.000154520 0.000971398 2 6 -0.000579858 -0.000017281 -0.000189517 3 6 -0.000138284 -0.000274946 -0.000959991 4 6 -0.000005624 -0.000214784 -0.000770963 5 6 -0.000179415 -0.000040623 -0.000028985 6 6 -0.000667158 0.000225447 0.000978928 7 1 -0.000084453 0.000042655 0.000164138 8 1 -0.000059751 -0.000002904 -0.000027517 9 1 0.000001305 -0.000002024 -0.000004224 10 1 -0.000053173 0.000030734 0.000160571 11 6 -0.000018846 -0.000220326 -0.000575200 12 1 -0.000033381 -0.000015809 -0.000042417 13 1 0.000001191 -0.000020191 -0.000055222 14 6 -0.000126312 -0.000575911 -0.001143454 15 1 -0.000044903 -0.000125094 -0.000089874 16 1 -0.000025716 -0.000030161 -0.000164574 17 8 0.000427483 -0.000107062 -0.000184704 18 16 0.002031043 0.000194988 0.000135754 19 8 0.000425913 0.000998772 0.001825853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031043 RMS 0.000535265 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 = 0.009669123 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53031 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875589 -1.105006 -0.306561 2 6 0 -1.631793 -1.559645 0.138824 3 6 0 -0.622834 -0.636271 0.441764 4 6 0 -0.873586 0.747492 0.319171 5 6 0 -2.127152 1.193284 -0.108793 6 6 0 -3.123374 0.266098 -0.430646 7 1 0 -3.654650 -1.822818 -0.561326 8 1 0 -1.445385 -2.626958 0.239555 9 1 0 -2.324295 2.259997 -0.208814 10 1 0 -4.093152 0.613219 -0.783531 11 6 0 0.274890 1.688202 0.559384 12 1 0 0.628842 1.666843 1.607763 13 1 0 0.056034 2.737034 0.274040 14 6 0 0.751358 -1.060444 0.794082 15 1 0 1.045953 -0.747926 1.814176 16 1 0 0.903135 -2.152998 0.781562 17 8 0 1.357802 1.346148 -0.312801 18 16 0 1.837454 -0.279122 -0.477118 19 8 0 3.202571 -0.433746 0.011429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798447 2.435218 1.411633 0.000000 5 C 2.425161 2.808080 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797869 2.419817 1.398471 7 H 1.089539 2.156715 3.406757 3.887942 3.410998 8 H 2.158717 1.088141 2.163403 3.423479 3.896203 9 H 3.411264 3.897445 3.421489 2.161248 1.089378 10 H 2.159227 3.410333 3.886603 3.405817 2.157986 11 C 4.298533 3.789568 2.494578 1.503873 2.541892 12 H 4.860948 4.204578 2.868899 2.182421 3.281208 13 H 4.867523 4.618278 3.445022 2.196475 2.701116 14 C 3.790534 2.521502 1.480694 2.476816 3.765674 15 H 4.472530 3.261291 2.163523 2.855861 4.187446 16 H 4.069527 2.681611 2.178189 3.432694 4.601411 17 O 4.891809 4.193480 2.902115 2.395177 3.494266 18 S 4.787895 3.748973 2.650456 3.006285 4.245203 19 O 6.123376 4.965375 3.854858 4.255007 5.573834 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483727 0.000000 9 H 2.159483 4.308537 4.985563 0.000000 10 H 1.088802 2.485143 4.307682 2.484156 0.000000 11 C 3.814543 5.387443 4.656420 2.769989 4.694550 12 H 4.494032 5.935569 4.960961 3.517499 5.396817 13 H 4.087877 5.937951 5.570265 2.475212 4.779622 14 C 4.274719 4.672393 2.754478 4.635813 5.362769 15 H 4.842598 5.375321 3.495277 4.949611 5.917026 16 H 4.851211 4.762958 2.456411 5.556228 5.921517 17 O 4.611001 5.935384 4.893723 3.795230 5.520115 18 S 4.990915 5.705549 4.099144 4.882547 6.005185 19 O 6.379874 7.019904 5.144484 6.152316 7.413209 11 12 13 14 15 11 C 0.000000 12 H 1.106723 0.000000 13 H 1.108768 1.803395 0.000000 14 C 2.799493 2.848716 3.895479 0.000000 15 H 2.846710 2.459206 3.936610 1.106818 0.000000 16 H 3.898574 3.917784 4.988745 1.103118 1.749548 17 O 1.431924 2.079133 1.993376 2.717471 3.001071 18 S 2.717776 3.097459 3.582582 1.845539 2.469064 19 O 3.657080 3.685761 4.474763 2.648346 2.828358 16 17 18 19 16 H 0.000000 17 O 3.694371 0.000000 18 S 2.443079 1.702518 0.000000 19 O 2.972598 2.583857 1.458126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798518 0.7208156 0.5926171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514600929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755658125533E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761875 0.000143886 0.000867692 2 6 -0.000515184 -0.000005553 -0.000185121 3 6 -0.000126198 -0.000236441 -0.000873662 4 6 -0.000027404 -0.000183661 -0.000657301 5 6 -0.000185519 -0.000028467 0.000042820 6 6 -0.000600742 0.000208969 0.000910539 7 1 -0.000072525 0.000038367 0.000144791 8 1 -0.000052628 -0.000001662 -0.000027697 9 1 -0.000002187 -0.000000827 0.000005567 10 1 -0.000046712 0.000027649 0.000147020 11 6 -0.000017237 -0.000202039 -0.000532256 12 1 -0.000022446 -0.000016351 -0.000040036 13 1 0.000000646 -0.000017439 -0.000048439 14 6 -0.000103785 -0.000519812 -0.001095564 15 1 -0.000039230 -0.000118663 -0.000090318 16 1 -0.000023289 -0.000022140 -0.000158973 17 8 0.000277403 -0.000126656 -0.000334094 18 16 0.001975373 0.000239623 0.000119762 19 8 0.000343539 0.000821220 0.001805270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975373 RMS 0.000502146 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 = 0.010202996 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79949 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884696 -1.103135 -0.296611 2 6 0 -1.637439 -1.560022 0.136650 3 6 0 -0.624004 -0.638751 0.431557 4 6 0 -0.873640 0.745352 0.311806 5 6 0 -2.129314 1.193398 -0.107835 6 6 0 -3.130590 0.268385 -0.419870 7 1 0 -3.667911 -1.819471 -0.542589 8 1 0 -1.452266 -2.627730 0.235535 9 1 0 -2.324795 2.260473 -0.207360 10 1 0 -4.102816 0.617422 -0.763977 11 6 0 0.274710 1.685846 0.553044 12 1 0 0.626296 1.664483 1.602298 13 1 0 0.055981 2.734678 0.267385 14 6 0 0.749959 -1.066494 0.780831 15 1 0 1.041470 -0.763780 1.805008 16 1 0 0.899999 -2.159288 0.759070 17 8 0 1.359782 1.344911 -0.316451 18 16 0 1.846092 -0.277925 -0.476799 19 8 0 3.206085 -0.426819 0.028194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798467 2.434916 1.411524 0.000000 5 C 2.424933 2.807674 2.431805 1.397698 0.000000 6 C 1.398830 2.425343 2.798356 2.420055 1.398416 7 H 1.089527 2.156733 3.407115 3.887963 3.410816 8 H 2.158570 1.088149 2.163442 3.423201 3.895808 9 H 3.411057 3.897048 3.421462 2.161244 1.089388 10 H 2.159297 3.410348 3.887081 3.406060 2.158003 11 C 4.299090 3.790166 2.495235 1.503807 2.541378 12 H 4.857224 4.203576 2.870326 2.181738 3.277174 13 H 4.867697 4.618355 3.445193 2.196266 2.700342 14 C 3.791166 2.521549 1.480787 2.477669 3.766571 15 H 4.466178 3.254838 2.162361 2.859158 4.188483 16 H 4.068641 2.680507 2.177587 3.432605 4.600953 17 O 4.899889 4.198483 2.903418 2.396320 3.498609 18 S 4.805600 3.762323 2.656441 3.010969 4.254971 19 O 6.136816 4.975503 3.857097 4.254243 5.577642 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410837 2.483515 0.000000 9 H 2.159370 4.308397 4.985177 0.000000 10 H 1.088788 2.485276 4.307604 2.484109 0.000000 11 C 3.814685 5.388128 4.657274 2.768725 4.694551 12 H 4.489147 5.931163 4.961003 3.512692 5.390741 13 H 4.087683 5.938325 5.570569 2.473529 4.779338 14 C 4.275774 4.672900 2.754015 4.636738 5.363900 15 H 4.839580 5.366933 3.486585 4.952522 5.913635 16 H 4.850685 4.761891 2.454929 5.555859 5.920975 17 O 4.618770 5.944926 4.898385 3.798192 5.528968 18 S 5.006901 5.725812 4.111954 4.890026 6.022758 19 O 6.390424 7.036839 5.156281 6.153670 7.425497 11 12 13 14 15 11 C 0.000000 12 H 1.106798 0.000000 13 H 1.108824 1.803488 0.000000 14 C 2.802343 2.854529 3.897966 0.000000 15 H 2.855872 2.471826 3.946477 1.107047 0.000000 16 H 3.901088 3.925196 4.990493 1.103260 1.749698 17 O 1.431656 2.078875 1.993041 2.718599 3.008071 18 S 2.717759 3.095721 3.582469 1.845259 2.467816 19 O 3.651271 3.675140 4.469388 2.647301 2.820669 16 17 18 19 16 H 0.000000 17 O 3.694259 0.000000 18 S 2.441719 1.701706 0.000000 19 O 2.975510 2.581984 1.458345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892373 0.7184114 0.5905019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703593585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.758257785919E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665473 0.000135396 0.000771107 2 6 -0.000455462 0.000002552 -0.000189782 3 6 -0.000113028 -0.000204538 -0.000796750 4 6 -0.000038908 -0.000157822 -0.000561252 5 6 -0.000182492 -0.000017369 0.000104941 6 6 -0.000539897 0.000195508 0.000854077 7 1 -0.000062547 0.000034343 0.000126950 8 1 -0.000046199 -0.000000736 -0.000029161 9 1 -0.000004287 0.000000166 0.000014076 10 1 -0.000040785 0.000025043 0.000136250 11 6 -0.000009179 -0.000185192 -0.000498782 12 1 -0.000013100 -0.000016113 -0.000038513 13 1 0.000000719 -0.000015287 -0.000043400 14 6 -0.000086058 -0.000474327 -0.001039447 15 1 -0.000034620 -0.000112295 -0.000089328 16 1 -0.000021429 -0.000015784 -0.000151806 17 8 0.000164955 -0.000146969 -0.000453238 18 16 0.001888423 0.000246248 0.000113530 19 8 0.000259367 0.000707176 0.001770528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888423 RMS 0.000472410 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 = 0.010802786 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06869 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893239 -1.101244 -0.287187 2 6 0 -1.642736 -1.560308 0.134223 3 6 0 -0.625116 -0.641056 0.421588 4 6 0 -0.873801 0.743377 0.305095 5 6 0 -2.131601 1.193616 -0.106078 6 6 0 -3.137511 0.270705 -0.409024 7 1 0 -3.680246 -1.816145 -0.525046 8 1 0 -1.458643 -2.628406 0.230964 9 1 0 -2.325651 2.261054 -0.204595 10 1 0 -4.112067 0.621597 -0.744500 11 6 0 0.274669 1.683536 0.546660 12 1 0 0.624887 1.662014 1.596427 13 1 0 0.056008 2.732413 0.260951 14 6 0 0.748659 -1.072410 0.767441 15 1 0 1.037330 -0.779749 1.795586 16 1 0 0.896946 -2.165359 0.736193 17 8 0 1.360899 1.343407 -0.321379 18 16 0 1.854831 -0.276678 -0.476493 19 8 0 3.209108 -0.420312 0.045745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798492 2.434630 1.411406 0.000000 5 C 2.424722 2.807282 2.431862 1.397799 0.000000 6 C 1.398841 2.425299 2.798813 2.420283 1.398355 7 H 1.089514 2.156742 3.407458 3.887984 3.410645 8 H 2.158419 1.088156 2.163485 3.422931 3.895424 9 H 3.410868 3.896662 3.421427 2.161249 1.089396 10 H 2.159365 3.410346 3.887529 3.406296 2.158016 11 C 4.299529 3.790656 2.495793 1.503741 2.540911 12 H 4.853948 4.202798 2.871739 2.181169 3.273552 13 H 4.867796 4.618359 3.445290 2.196078 2.699674 14 C 3.791634 2.521464 1.480857 2.478552 3.767467 15 H 4.459897 3.248408 2.161211 2.862498 4.189585 16 H 4.067574 2.679262 2.176959 3.432512 4.600461 17 O 4.906647 4.202494 2.904195 2.397163 3.502335 18 S 4.822853 3.775401 2.662603 3.016094 4.265045 19 O 6.149240 4.984758 3.858919 4.253420 5.581307 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 H 2.159259 4.308267 4.984801 0.000000 10 H 1.088774 2.485400 4.307518 2.484069 0.000000 11 C 3.814761 5.388662 4.657991 2.767594 4.694493 12 H 4.484776 5.927260 4.961179 3.508305 5.385271 13 H 4.087473 5.938582 5.570767 2.472086 4.779050 14 C 4.276721 4.673207 2.753382 4.637695 5.364912 15 H 4.836637 5.358636 3.477852 4.955487 5.910338 16 H 4.850028 4.760606 2.453257 5.555479 5.920287 17 O 4.625372 5.952932 4.902062 3.800838 5.536551 18 S 5.022714 5.745380 4.124346 4.898004 6.040082 19 O 6.400304 7.052471 5.167000 6.155157 7.437047 11 12 13 14 15 11 C 0.000000 12 H 1.106853 0.000000 13 H 1.108867 1.803572 0.000000 14 C 2.805111 2.860002 3.900381 0.000000 15 H 2.865177 2.484347 3.956435 1.107278 0.000000 16 H 3.903479 3.932278 4.992114 1.103406 1.749840 17 O 1.431459 2.078751 1.992784 2.719658 3.015631 18 S 2.717755 3.093265 3.582487 1.845041 2.466522 19 O 3.645274 3.663181 4.464082 2.645730 2.812074 16 17 18 19 16 H 0.000000 17 O 3.693935 0.000000 18 S 2.440342 1.700796 0.000000 19 O 2.977919 2.580962 1.458572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982749 0.7161233 0.5884999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953559297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760689721921E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580738 0.000128907 0.000682399 2 6 -0.000402288 0.000008321 -0.000199094 3 6 -0.000099945 -0.000177939 -0.000728056 4 6 -0.000044098 -0.000136567 -0.000479395 5 6 -0.000174067 -0.000007412 0.000157654 6 6 -0.000484795 0.000184687 0.000805508 7 1 -0.000054211 0.000030725 0.000110755 8 1 -0.000040620 0.000000043 -0.000031228 9 1 -0.000005386 0.000000932 0.000021359 10 1 -0.000035344 0.000022832 0.000127351 11 6 0.000001796 -0.000170435 -0.000471520 12 1 -0.000005230 -0.000015452 -0.000037609 13 1 0.000001157 -0.000013637 -0.000039587 14 6 -0.000071887 -0.000436572 -0.000979027 15 1 -0.000030903 -0.000106047 -0.000087296 16 1 -0.000019950 -0.000010783 -0.000143749 17 8 0.000079051 -0.000168101 -0.000546716 18 16 0.001787204 0.000229517 0.000115288 19 8 0.000180255 0.000636980 0.001722961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787204 RMS 0.000445327 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 = 0.011453481 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33791 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901225 -1.099324 -0.278330 2 6 0 -1.647681 -1.560513 0.131488 3 6 0 -0.626158 -0.643211 0.411868 4 6 0 -0.874014 0.741546 0.299006 5 6 0 -2.133947 1.193940 -0.103549 6 6 0 -3.144121 0.273069 -0.398102 7 1 0 -3.691689 -1.812826 -0.508752 8 1 0 -1.464529 -2.629003 0.225748 9 1 0 -2.326763 2.261744 -0.200561 10 1 0 -4.120904 0.625776 -0.725047 11 6 0 0.274804 1.681269 0.540214 12 1 0 0.624570 1.659504 1.590165 13 1 0 0.056156 2.730219 0.254646 14 6 0 0.747441 -1.078219 0.754043 15 1 0 1.033474 -0.795761 1.786022 16 1 0 0.893949 -2.171237 0.713167 17 8 0 1.361274 1.341608 -0.327481 18 16 0 1.863564 -0.275480 -0.476166 19 8 0 3.211612 -0.413963 0.063924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424525 2.806904 2.431914 1.397905 0.000000 6 C 1.398859 2.425247 2.799242 2.420499 1.398290 7 H 1.089501 2.156742 3.407788 3.888005 3.410482 8 H 2.158266 1.088164 2.163533 3.422671 3.895055 9 H 3.410694 3.896288 3.421387 2.161261 1.089402 10 H 2.159431 3.410329 3.887949 3.406520 2.158025 11 C 4.299869 3.791063 2.496280 1.503676 2.540472 12 H 4.851148 4.202306 2.873187 2.180709 3.270295 13 H 4.867810 4.618291 3.445331 2.195906 2.699076 14 C 3.791966 2.521268 1.480909 2.479460 3.768364 15 H 4.453713 3.242055 2.160081 2.865840 4.190697 16 H 4.066375 2.677912 2.176320 3.432424 4.599956 17 O 4.912175 4.205564 2.904485 2.397723 3.505498 18 S 4.839533 3.788060 2.668811 3.021518 4.275293 19 O 6.160653 4.993183 3.860324 4.252389 5.584658 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410607 2.483119 0.000000 9 H 2.159149 4.308147 4.984436 0.000000 10 H 1.088761 2.485515 4.307427 2.484033 0.000000 11 C 3.814775 5.389071 4.658606 2.766559 4.694379 12 H 4.480897 5.923902 4.961579 3.504248 5.380364 13 H 4.087229 5.938719 5.570869 2.470827 4.778736 14 C 4.277578 4.673347 2.752606 4.638680 5.365826 15 H 4.833745 5.350474 3.469185 4.958432 5.907101 16 H 4.849284 4.759161 2.451437 5.555107 5.919501 17 O 4.630912 5.959509 4.904791 3.803206 5.542991 18 S 5.038244 5.764142 4.136177 4.906354 6.057067 19 O 6.409432 7.066848 5.176764 6.156538 7.447773 11 12 13 14 15 11 C 0.000000 12 H 1.106891 0.000000 13 H 1.108897 1.803645 0.000000 14 C 2.807825 2.865192 3.902752 0.000000 15 H 2.874595 2.496776 3.966460 1.107510 0.000000 16 H 3.905772 3.939070 4.993638 1.103551 1.749977 17 O 1.431321 2.078739 1.992598 2.720670 3.023689 18 S 2.717729 3.090145 3.582602 1.844867 2.465205 19 O 3.638914 3.649859 4.458606 2.643792 2.802798 16 17 18 19 16 H 0.000000 17 O 3.693430 0.000000 18 S 2.438968 1.699816 0.000000 19 O 2.980116 2.580500 1.458804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069671 0.7139640 0.5866223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272261477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762973239970E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-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=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507003 0.000124057 0.000601939 2 6 -0.000355770 0.000012570 -0.000209877 3 6 -0.000087612 -0.000155714 -0.000666578 4 6 -0.000045482 -0.000119026 -0.000409356 5 6 -0.000162462 0.000001314 0.000201503 6 6 -0.000435195 0.000175597 0.000762256 7 1 -0.000047236 0.000027555 0.000096241 8 1 -0.000035878 0.000000765 -0.000033425 9 1 -0.000005769 0.000001450 0.000027468 10 1 -0.000030382 0.000020916 0.000119711 11 6 0.000013660 -0.000157787 -0.000448381 12 1 0.000001290 -0.000014578 -0.000037132 13 1 0.000001792 -0.000012386 -0.000036629 14 6 -0.000060354 -0.000404567 -0.000917482 15 1 -0.000027897 -0.000099993 -0.000084583 16 1 -0.000018717 -0.000006852 -0.000135343 17 8 0.000012702 -0.000189152 -0.000618192 18 16 0.001681464 0.000200324 0.000122401 19 8 0.000108850 0.000595506 0.001665461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681464 RMS 0.000420541 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 = 0.012133629 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60715 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908677 -1.097369 -0.270054 2 6 0 -1.652285 -1.560646 0.128421 3 6 0 -0.627127 -0.645240 0.402404 4 6 0 -0.874244 0.739841 0.293502 5 6 0 -2.136300 1.194365 -0.100291 6 6 0 -3.150412 0.275488 -0.387110 7 1 0 -3.702292 -1.809502 -0.493717 8 1 0 -1.469957 -2.629531 0.219848 9 1 0 -2.328047 2.262545 -0.195322 10 1 0 -4.129328 0.629979 -0.705594 11 6 0 0.275132 1.679039 0.533695 12 1 0 0.625278 1.657000 1.583536 13 1 0 0.056453 2.728079 0.248402 14 6 0 0.746296 -1.083942 0.740732 15 1 0 1.029852 -0.811764 1.776398 16 1 0 0.890988 -2.176940 0.690161 17 8 0 1.361006 1.339492 -0.334643 18 16 0 1.872222 -0.274394 -0.475792 19 8 0 3.213591 -0.407583 0.082584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 1.089488 2.156736 3.408105 3.888022 3.410327 8 H 2.158110 1.088171 2.163585 3.422421 3.894699 9 H 3.410533 3.895928 3.421347 2.161276 1.089406 10 H 2.159494 3.410302 3.888349 3.406734 2.158028 11 C 4.300127 3.791404 2.496714 1.503612 2.540049 12 H 4.848833 4.202131 2.874700 2.180353 3.267357 13 H 4.867735 4.618154 3.445327 2.195751 2.698524 14 C 3.792188 2.520984 1.480951 2.480393 3.769265 15 H 4.447645 3.235817 2.158974 2.869154 4.191782 16 H 4.065088 2.676492 2.175680 3.432346 4.599455 17 O 4.916569 4.207749 2.904319 2.398018 3.508152 18 S 4.855575 3.800220 2.674977 3.027138 4.285616 19 O 6.171088 5.000841 3.861332 4.251055 5.587577 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482930 0.000000 9 H 2.159042 4.308033 4.984083 0.000000 10 H 1.088748 2.485622 4.307331 2.484002 0.000000 11 C 3.814733 5.389377 4.659142 2.765589 4.694213 12 H 4.477484 5.921105 4.962258 3.500450 5.375981 13 H 4.086938 5.938732 5.570882 2.469706 4.778378 14 C 4.278365 4.673354 2.751716 4.639693 5.366665 15 H 4.830889 5.342480 3.460660 4.961304 5.903901 16 H 4.848488 4.757605 2.449509 5.554754 5.918657 17 O 4.635488 5.964767 4.906623 3.805331 5.548403 18 S 5.053423 5.782048 4.147378 4.914975 6.073657 19 O 6.417768 7.080038 5.185703 6.157643 7.457629 11 12 13 14 15 11 C 0.000000 12 H 1.106913 0.000000 13 H 1.108918 1.803707 0.000000 14 C 2.810502 2.870144 3.905097 0.000000 15 H 2.884097 2.509118 3.976528 1.107740 0.000000 16 H 3.907983 3.945607 4.995079 1.103693 1.750114 17 O 1.431232 2.078826 1.992480 2.721642 3.032171 18 S 2.717657 3.086419 3.582781 1.844725 2.463883 19 O 3.632084 3.635206 4.452797 2.641623 2.793043 16 17 18 19 16 H 0.000000 17 O 3.692754 0.000000 18 S 2.437612 1.698791 0.000000 19 O 2.982325 2.580392 1.459039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153203 0.7119371 0.5848735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662460931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765124094294E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443181 0.000120303 0.000529838 2 6 -0.000315518 0.000015759 -0.000220068 3 6 -0.000076331 -0.000137015 -0.000611451 4 6 -0.000044455 -0.000104544 -0.000349432 5 6 -0.000149162 0.000008679 0.000237007 6 6 -0.000390625 0.000167532 0.000722745 7 1 -0.000041383 0.000024819 0.000083385 8 1 -0.000031889 0.000001477 -0.000035443 9 1 -0.000005652 0.000001721 0.000032466 10 1 -0.000025884 0.000019209 0.000112938 11 6 0.000025241 -0.000146968 -0.000428081 12 1 0.000006590 -0.000013610 -0.000036939 13 1 0.000002505 -0.000011433 -0.000034288 14 6 -0.000050773 -0.000376954 -0.000857154 15 1 -0.000025434 -0.000094206 -0.000081481 16 1 -0.000017645 -0.000003746 -0.000126983 17 8 -0.000038470 -0.000208969 -0.000670503 18 16 0.001576536 0.000166164 0.000132429 19 8 0.000045531 0.000571781 0.001601015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601015 RMS 0.000397785 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 = 0.012826940 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87639 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915625 -1.095375 -0.262352 2 6 0 -1.656571 -1.560713 0.125020 3 6 0 -0.628020 -0.647160 0.393193 4 6 0 -0.874464 0.738243 0.288540 5 6 0 -2.138621 1.194885 -0.096358 6 6 0 -3.156386 0.277962 -0.376061 7 1 0 -3.712118 -1.806165 -0.479911 8 1 0 -1.474971 -2.629996 0.213268 9 1 0 -2.329432 2.263449 -0.188964 10 1 0 -4.137345 0.634216 -0.686139 11 6 0 0.275659 1.676841 0.527100 12 1 0 0.626932 1.654537 1.576568 13 1 0 0.056911 2.725977 0.242166 14 6 0 0.745213 -1.089595 0.727573 15 1 0 1.026423 -0.827722 1.766775 16 1 0 0.888054 -2.182483 0.667292 17 8 0 1.360184 1.337052 -0.342747 18 16 0 1.880757 -0.273455 -0.475355 19 8 0 3.215050 -0.401044 0.101596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798566 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 1.089475 2.156725 3.408411 3.888034 3.410177 8 H 2.157953 1.088178 2.163640 3.422179 3.894357 9 H 3.410382 3.895580 3.421309 2.161295 1.089410 10 H 2.159556 3.410269 3.888733 3.406935 2.158028 11 C 4.300315 3.791693 2.497108 1.503549 2.539632 12 H 4.846994 4.202286 2.876298 2.180092 3.264697 13 H 4.867570 4.617950 3.445286 2.195609 2.698000 14 C 3.792324 2.520632 1.480988 2.481349 3.770174 15 H 4.441704 3.229720 2.157895 2.872420 4.192816 16 H 4.063744 2.675027 2.175046 3.432282 4.598971 17 O 4.919929 4.209116 2.903732 2.398071 3.510350 18 S 4.870955 3.811847 2.681044 3.032872 4.295936 19 O 6.180592 5.007801 3.861966 4.249358 5.589988 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 H 2.158938 4.307926 4.983743 0.000000 10 H 1.088736 2.485721 4.307232 2.483974 0.000000 11 C 3.814642 5.389598 4.659618 2.764662 4.693998 12 H 4.474507 5.918862 4.963246 3.496851 5.372079 13 H 4.086595 5.938627 5.570812 2.468692 4.777970 14 C 4.279099 4.673253 2.750738 4.640731 5.367446 15 H 4.828061 5.334672 3.452325 4.964073 5.900724 16 H 4.847666 4.755972 2.447507 5.554431 5.917787 17 O 4.639200 5.968825 4.907619 3.807247 5.552901 18 S 5.068208 5.799093 4.157932 4.923779 6.089815 19 O 6.425293 7.092120 5.193938 6.158346 7.466592 11 12 13 14 15 11 C 0.000000 12 H 1.106921 0.000000 13 H 1.108929 1.803757 0.000000 14 C 2.813155 2.874899 3.907425 0.000000 15 H 2.893662 2.521385 3.986623 1.107970 0.000000 16 H 3.910123 3.951922 4.996450 1.103830 1.750253 17 O 1.431183 2.078996 1.992425 2.722570 3.041007 18 S 2.717520 3.082145 3.582994 1.844608 2.462569 19 O 3.624732 3.619297 4.446556 2.639326 2.782977 16 17 18 19 16 H 0.000000 17 O 3.691911 0.000000 18 S 2.436286 1.697738 0.000000 19 O 2.984702 2.580494 1.459276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233409 0.7100414 0.5832535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123771309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767155254268E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388135 0.000117208 0.000465983 2 6 -0.000280846 0.000018163 -0.000228387 3 6 -0.000066187 -0.000121237 -0.000562032 4 6 -0.000041870 -0.000092517 -0.000298363 5 6 -0.000135071 0.000014594 0.000264754 6 6 -0.000350583 0.000159918 0.000685983 7 1 -0.000036446 0.000022484 0.000072127 8 1 -0.000028554 0.000002192 -0.000037089 9 1 -0.000005193 0.000001764 0.000036411 10 1 -0.000021820 0.000017643 0.000106784 11 6 0.000035829 -0.000137594 -0.000409811 12 1 0.000010788 -0.000012600 -0.000036910 13 1 0.000003215 -0.000010704 -0.000032406 14 6 -0.000042711 -0.000352788 -0.000799510 15 1 -0.000023384 -0.000088755 -0.000078219 16 1 -0.000016678 -0.000001254 -0.000118928 17 8 -0.000077289 -0.000226524 -0.000705948 18 16 0.001474992 0.000131877 0.000143397 19 8 -0.000010056 0.000558130 0.001532164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532164 RMS 0.000376767 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 = 0.013528522 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14565 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922106 -1.093343 -0.255201 2 6 0 -1.660564 -1.560720 0.121303 3 6 0 -0.628837 -0.648990 0.384230 4 6 0 -0.874654 0.736735 0.284073 5 6 0 -2.140880 1.195488 -0.091813 6 6 0 -3.162046 0.280489 -0.364971 7 1 0 -3.721235 -1.802813 -0.467272 8 1 0 -1.479619 -2.630404 0.206046 9 1 0 -2.330863 2.264445 -0.181586 10 1 0 -4.144961 0.638489 -0.666690 11 6 0 0.276381 1.674673 0.520429 12 1 0 0.629434 1.652147 1.569291 13 1 0 0.057534 2.723901 0.235894 14 6 0 0.744187 -1.095190 0.714601 15 1 0 1.023155 -0.843616 1.757188 16 1 0 0.885140 -2.187878 0.644624 17 8 0 1.358893 1.334293 -0.351667 18 16 0 1.889141 -0.272679 -0.474842 19 8 0 3.215996 -0.394271 0.120853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 1.089463 2.156710 3.408708 3.888039 3.410030 8 H 2.157794 1.088185 2.163697 3.421943 3.894026 9 H 3.410238 3.895244 3.421277 2.161314 1.089413 10 H 2.159615 3.410232 3.889108 3.407126 2.158025 11 C 4.300445 3.791942 2.497474 1.503487 2.539214 12 H 4.845609 4.202770 2.877994 2.179919 3.262276 13 H 4.867317 4.617680 3.445214 2.195478 2.697491 14 C 3.792391 2.520228 1.481025 2.482328 3.771091 15 H 4.435894 3.223772 2.156843 2.875632 4.193790 16 H 4.062366 2.673537 2.174422 3.432235 4.598512 17 O 4.922365 4.209741 2.902762 2.397910 3.512151 18 S 4.885676 3.822936 2.686973 3.038655 4.306192 19 O 6.189217 5.014123 3.862251 4.247261 5.591840 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410267 2.482561 0.000000 9 H 2.158836 4.307823 4.983414 0.000000 10 H 1.088724 2.485813 4.307131 2.483950 0.000000 11 C 3.814506 5.389749 4.660050 2.763760 4.693739 12 H 4.471928 5.917150 4.964553 3.493399 5.368609 13 H 4.086195 5.938407 5.570665 2.467758 4.777506 14 C 4.279793 4.673067 2.749695 4.641791 5.368182 15 H 4.825255 5.327056 3.444203 4.966721 5.897563 16 H 4.846838 4.754291 2.445458 5.554140 5.916909 17 O 4.642151 5.971809 4.907853 3.808990 5.556599 18 S 5.082573 5.815297 4.167855 4.932689 6.105523 19 O 6.432009 7.103172 5.201571 6.158561 7.474657 11 12 13 14 15 11 C 0.000000 12 H 1.106918 0.000000 13 H 1.108933 1.803794 0.000000 14 C 2.815793 2.879501 3.909745 0.000000 15 H 2.903279 2.533606 3.996741 1.108197 0.000000 16 H 3.912201 3.958054 4.997756 1.103962 1.750397 17 O 1.431168 2.079236 1.992429 2.723450 3.050128 18 S 2.717304 3.077385 3.583214 1.844510 2.461272 19 O 3.616840 3.602235 4.439832 2.636979 2.772734 16 17 18 19 16 H 0.000000 17 O 3.690898 0.000000 18 S 2.434997 1.696671 0.000000 19 O 2.987348 2.580705 1.459514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310347 0.7082724 0.5817591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653672971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769077206623E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340740 0.000114398 0.000410076 2 6 -0.000251057 0.000019967 -0.000234176 3 6 -0.000057171 -0.000107885 -0.000517681 4 6 -0.000038294 -0.000082492 -0.000255163 5 6 -0.000120789 0.000019037 0.000285321 6 6 -0.000314576 0.000152408 0.000651340 7 1 -0.000032249 0.000020503 0.000062378 8 1 -0.000025766 0.000002905 -0.000038264 9 1 -0.000004504 0.000001608 0.000039365 10 1 -0.000018153 0.000016173 0.000101091 11 6 0.000045026 -0.000129296 -0.000393039 12 1 0.000013993 -0.000011570 -0.000036941 13 1 0.000003866 -0.000010134 -0.000030884 14 6 -0.000035821 -0.000331383 -0.000745419 15 1 -0.000021660 -0.000083668 -0.000074976 16 1 -0.000015784 0.000000802 -0.000111327 17 8 -0.000105726 -0.000241080 -0.000726504 18 16 0.001378364 0.000100284 0.000154257 19 8 -0.000058960 0.000549421 0.001460547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460547 RMS 0.000357192 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 = 0.014252113 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41491 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928162 -1.091275 -0.248560 2 6 0 -1.664293 -1.560673 0.117296 3 6 0 -0.629581 -0.650742 0.375501 4 6 0 -0.874797 0.735301 0.280048 5 6 0 -2.143052 1.196163 -0.086724 6 6 0 -3.167403 0.283062 -0.353853 7 1 0 -3.729716 -1.799445 -0.455708 8 1 0 -1.483950 -2.630760 0.198238 9 1 0 -2.332289 2.265517 -0.173299 10 1 0 -4.152189 0.642792 -0.647255 11 6 0 0.277287 1.672532 0.513680 12 1 0 0.632681 1.649856 1.561736 13 1 0 0.058317 2.721840 0.229547 14 6 0 0.743214 -1.100741 0.701828 15 1 0 1.020022 -0.859446 1.747656 16 1 0 0.882245 -2.193140 0.622181 17 8 0 1.357217 1.331231 -0.361276 18 16 0 1.897354 -0.272064 -0.474251 19 8 0 3.216439 -0.387224 0.140266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 1.089452 2.156691 3.408998 3.888038 3.409885 8 H 2.157635 1.088191 2.163755 3.421714 3.893707 9 H 3.410099 3.894919 3.421252 2.161334 1.089415 10 H 2.159673 3.410194 3.889477 3.407307 2.158019 11 C 4.300528 3.792159 2.497821 1.503424 2.538789 12 H 4.844643 4.203569 2.879794 2.179822 3.260053 13 H 4.866979 4.617348 3.445115 2.195356 2.696988 14 C 3.792403 2.519783 1.481065 2.483326 3.772017 15 H 4.430211 3.217971 2.155819 2.878790 4.194700 16 H 4.060972 2.672037 2.173812 3.432204 4.598080 17 O 4.923993 4.209711 2.901452 2.397565 3.513617 18 S 4.899759 3.833507 2.692744 3.044433 4.316334 19 O 6.197015 5.019867 3.862207 4.244740 5.593101 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410157 2.482377 0.000000 9 H 2.158736 4.307722 4.983095 0.000000 10 H 1.088712 2.485899 4.307029 2.483930 0.000000 11 C 3.814332 5.389844 4.660449 2.762871 4.693441 12 H 4.469703 5.915933 4.966178 3.490047 5.365519 13 H 4.085739 5.938079 5.570448 2.466883 4.776985 14 C 4.280455 4.672812 2.748603 4.642871 5.368882 15 H 4.822467 5.319626 3.436295 4.969250 5.894411 16 H 4.846015 4.752581 2.443382 5.553885 5.916038 17 O 4.644448 5.973854 4.907408 3.810601 5.559612 18 S 5.096510 5.830707 4.177188 4.941636 6.120772 19 O 6.437925 7.113271 5.208692 6.158226 7.481832 11 12 13 14 15 11 C 0.000000 12 H 1.106905 0.000000 13 H 1.108930 1.803821 0.000000 14 C 2.818428 2.883998 3.912066 0.000000 15 H 2.912948 2.545820 4.006886 1.108423 0.000000 16 H 3.914227 3.964047 4.999005 1.104087 1.750548 17 O 1.431183 2.079531 1.992488 2.724276 3.059471 18 S 2.716998 3.072201 3.583413 1.844426 2.460000 19 O 3.608414 3.584143 4.432605 2.634635 2.762416 16 17 18 19 16 H 0.000000 17 O 3.689713 0.000000 18 S 2.433751 1.695602 0.000000 19 O 2.990324 2.580958 1.459753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384079 0.7066241 0.5803847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248272275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770898147556E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299905 0.000111551 0.000361639 2 6 -0.000225523 0.000021309 -0.000237168 3 6 -0.000049225 -0.000096516 -0.000477824 4 6 -0.000034134 -0.000074153 -0.000218950 5 6 -0.000106735 0.000022056 0.000299263 6 6 -0.000282128 0.000144853 0.000618391 7 1 -0.000028645 0.000018829 0.000054034 8 1 -0.000023432 0.000003598 -0.000038939 9 1 -0.000003673 0.000001286 0.000041411 10 1 -0.000014845 0.000014773 0.000095760 11 6 0.000052620 -0.000121749 -0.000377388 12 1 0.000016309 -0.000010526 -0.000036927 13 1 0.000004423 -0.000009669 -0.000029645 14 6 -0.000029848 -0.000312199 -0.000695226 15 1 -0.000020190 -0.000078949 -0.000071876 16 1 -0.000014943 0.000002571 -0.000104246 17 8 -0.000125301 -0.000252140 -0.000733963 18 16 0.001286909 0.000072803 0.000164250 19 8 -0.000101734 0.000542271 0.001387405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387405 RMS 0.000338738 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 = 0.015005173 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68418 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933834 -1.089175 -0.242377 2 6 0 -1.667791 -1.560578 0.113034 3 6 0 -0.630254 -0.652432 0.366986 4 6 0 -0.874883 0.733928 0.276407 5 6 0 -2.145118 1.196893 -0.081161 6 6 0 -3.172470 0.285670 -0.342718 7 1 0 -3.737633 -1.796062 -0.445111 8 1 0 -1.488012 -2.631065 0.189914 9 1 0 -2.333672 2.266648 -0.164217 10 1 0 -4.159045 0.647116 -0.627841 11 6 0 0.278363 1.670419 0.506853 12 1 0 0.636562 1.647689 1.553931 13 1 0 0.059249 2.719787 0.223088 14 6 0 0.742287 -1.106261 0.689251 15 1 0 1.017000 -0.875223 1.738179 16 1 0 0.879366 -2.198280 0.599955 17 8 0 1.355234 1.327888 -0.371453 18 16 0 1.905389 -0.271600 -0.473578 19 8 0 3.216392 -0.379890 0.159766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801174 2.421396 1.397924 7 H 1.089441 2.156670 3.409281 3.888029 3.409742 8 H 2.157476 1.088198 2.163815 3.421489 3.893396 9 H 3.409964 3.894602 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889842 3.407480 2.158012 11 C 4.300572 3.792354 2.498156 1.503362 2.538355 12 H 4.844056 4.204664 2.881704 2.179792 3.257988 13 H 4.866559 4.616958 3.444994 2.195241 2.696481 14 C 3.792372 2.519306 1.481109 2.484345 3.772950 15 H 4.424643 3.212306 2.154821 2.881903 4.195552 16 H 4.059573 2.670536 2.173217 3.432188 4.597676 17 O 4.924932 4.209114 2.899848 2.397067 3.514810 18 S 4.913244 3.843591 2.698345 3.050160 4.326323 19 O 6.204038 5.025082 3.861852 4.241783 5.593754 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 H 2.158639 4.307624 4.982785 0.000000 10 H 1.088701 2.485980 4.306926 2.483912 0.000000 11 C 3.814124 5.389893 4.660826 2.761982 4.693108 12 H 4.467784 5.915164 4.968108 3.486750 5.362753 13 H 4.085226 5.937651 5.570165 2.466052 4.776405 14 C 4.281092 4.672503 2.747472 4.643968 5.369554 15 H 4.819695 5.312366 3.428585 4.971667 5.891265 16 H 4.845205 4.750855 2.441294 5.553661 5.915179 17 O 4.646197 5.975097 4.906373 3.812118 5.562055 18 S 5.110022 5.845382 4.185985 4.950560 6.135568 19 O 6.443059 7.122491 5.215374 6.157300 7.488133 11 12 13 14 15 11 C 0.000000 12 H 1.106885 0.000000 13 H 1.108921 1.803837 0.000000 14 C 2.821072 2.888441 3.914395 0.000000 15 H 2.922678 2.558079 4.017075 1.108646 0.000000 16 H 3.916211 3.969950 5.000201 1.104206 1.750707 17 O 1.431223 2.079871 1.992596 2.725046 3.068982 18 S 2.716597 3.066657 3.583570 1.844353 2.458753 19 O 3.599480 3.565150 4.424880 2.632331 2.752102 16 17 18 19 16 H 0.000000 17 O 3.688353 0.000000 18 S 2.432549 1.694539 0.000000 19 O 2.993660 2.581203 1.459993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454671 0.7050890 0.5791233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902724068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.772624205580E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264690 0.000108525 0.000320061 2 6 -0.000203586 0.000022285 -0.000237331 3 6 -0.000042271 -0.000086843 -0.000441935 4 6 -0.000029737 -0.000067136 -0.000188928 5 6 -0.000093116 0.000023759 0.000307233 6 6 -0.000252858 0.000137110 0.000586787 7 1 -0.000025520 0.000017405 0.000046964 8 1 -0.000021475 0.000004256 -0.000039113 9 1 -0.000002759 0.000000837 0.000042623 10 1 -0.000011845 0.000013421 0.000090714 11 6 0.000058506 -0.000114705 -0.000362526 12 1 0.000017839 -0.000009473 -0.000036790 13 1 0.000004861 -0.000009270 -0.000028626 14 6 -0.000024621 -0.000294799 -0.000648903 15 1 -0.000018933 -0.000074584 -0.000069006 16 1 -0.000014145 0.000004175 -0.000097689 17 8 -0.000137263 -0.000259498 -0.000730038 18 16 0.001200700 0.000049968 0.000173102 19 8 -0.000139087 0.000534565 0.001313403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313403 RMS 0.000321117 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 = 0.015815201 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95346 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939167 -1.087049 -0.236596 2 6 0 -1.671087 -1.560440 0.108553 3 6 0 -0.630860 -0.654070 0.358661 4 6 0 -0.874900 0.732600 0.273090 5 6 0 -2.147066 1.197664 -0.075193 6 6 0 -3.177263 0.288303 -0.331569 7 1 0 -3.745059 -1.792665 -0.435355 8 1 0 -1.491853 -2.631325 0.181147 9 1 0 -2.334980 2.267821 -0.154456 10 1 0 -4.165548 0.651451 -0.608445 11 6 0 0.279590 1.668335 0.499942 12 1 0 0.640967 1.645668 1.545902 13 1 0 0.060315 2.717736 0.216480 14 6 0 0.741402 -1.111761 0.676849 15 1 0 1.014070 -0.890973 1.728748 16 1 0 0.876502 -2.203310 0.577913 17 8 0 1.353018 1.324293 -0.382078 18 16 0 1.913246 -0.271269 -0.472825 19 8 0 3.215866 -0.372272 0.179299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432289 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 1.089431 2.156646 3.409559 3.888016 3.409599 8 H 2.157316 1.088204 2.163875 3.421268 3.893093 9 H 3.409831 3.894292 3.421222 2.161372 1.089417 10 H 2.159784 3.410115 3.890205 3.407646 2.158003 11 C 4.300585 3.792534 2.498488 1.503299 2.537907 12 H 4.843801 4.206031 2.883727 2.179816 3.256038 13 H 4.866063 4.616513 3.444854 2.195130 2.695964 14 C 3.792306 2.518805 1.481158 2.485382 3.773892 15 H 4.419174 3.206756 2.153847 2.884985 4.196354 16 H 4.058176 2.669043 2.172638 3.432186 4.597297 17 O 4.925301 4.208042 2.897997 2.396449 3.515793 18 S 4.926176 3.853233 2.703772 3.055799 4.336129 19 O 6.210338 5.029816 3.861202 4.238385 5.593791 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409942 2.482007 0.000000 9 H 2.158542 4.307525 4.982481 0.000000 10 H 1.088689 2.486056 4.306822 2.483896 0.000000 11 C 3.813887 5.389907 4.661192 2.761086 4.692742 12 H 4.466119 5.914790 4.970326 3.483468 5.360248 13 H 4.084656 5.937127 5.569823 2.465249 4.775767 14 C 4.281708 4.672147 2.746311 4.645080 5.370201 15 H 4.816935 5.305251 3.421044 4.973989 5.888122 16 H 4.844409 4.749123 2.439206 5.553467 5.914336 17 O 4.647502 5.975672 4.904837 3.813579 5.564039 18 S 5.123120 5.859391 4.194310 4.959412 6.149922 19 O 6.447436 7.130903 5.221680 6.155759 7.493585 11 12 13 14 15 11 C 0.000000 12 H 1.106860 0.000000 13 H 1.108908 1.803843 0.000000 14 C 2.823738 2.892880 3.916742 0.000000 15 H 2.932487 2.570445 4.027330 1.108867 0.000000 16 H 3.918165 3.975816 5.001349 1.104319 1.750878 17 O 1.431284 2.080242 1.992746 2.725758 3.078616 18 S 2.716095 3.060818 3.583664 1.844287 2.457534 19 O 3.590070 3.545390 4.416676 2.630089 2.741851 16 17 18 19 16 H 0.000000 17 O 3.686819 0.000000 18 S 2.431393 1.693490 0.000000 19 O 2.997368 2.581409 1.460234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522196 0.7036590 0.5779667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611646964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259733936E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234204 0.000105167 0.000284655 2 6 -0.000184725 0.000022960 -0.000234813 3 6 -0.000036205 -0.000078548 -0.000409488 4 6 -0.000025349 -0.000061197 -0.000164320 5 6 -0.000080111 0.000024284 0.000309856 6 6 -0.000226393 0.000129183 0.000556248 7 1 -0.000022780 0.000016179 0.000041031 8 1 -0.000019824 0.000004864 -0.000038814 9 1 -0.000001810 0.000000301 0.000043084 10 1 -0.000009109 0.000012103 0.000085897 11 6 0.000062677 -0.000107982 -0.000348160 12 1 0.000018687 -0.000008415 -0.000036466 13 1 0.000005169 -0.000008907 -0.000027766 14 6 -0.000020002 -0.000278802 -0.000606198 15 1 -0.000017855 -0.000070541 -0.000066419 16 1 -0.000013381 0.000005710 -0.000091622 17 8 -0.000142739 -0.000263138 -0.000716381 18 16 0.001119485 0.000031773 0.000180728 19 8 -0.000171531 0.000525009 0.001238948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238948 RMS 0.000304084 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 = 0.016707945 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22275 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944201 -1.084903 -0.231154 2 6 0 -1.674210 -1.560266 0.103889 3 6 0 -0.631404 -0.655667 0.350498 4 6 0 -0.874844 0.731308 0.270037 5 6 0 -2.148886 1.198462 -0.068888 6 6 0 -3.181800 0.290950 -0.320409 7 1 0 -3.752061 -1.789257 -0.426313 8 1 0 -1.495514 -2.631540 0.172010 9 1 0 -2.336187 2.269018 -0.144125 10 1 0 -4.171719 0.655787 -0.589061 11 6 0 0.280950 1.666281 0.492944 12 1 0 0.645790 1.643812 1.537675 13 1 0 0.061497 2.715684 0.209690 14 6 0 0.740557 -1.117254 0.664594 15 1 0 1.011212 -0.906728 1.719343 16 1 0 0.873653 -2.208239 0.556004 17 8 0 1.350641 1.320476 -0.393045 18 16 0 1.920930 -0.271053 -0.471992 19 8 0 3.214872 -0.364384 0.198825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423137 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 1.089422 2.156621 3.409833 3.887998 3.409456 8 H 2.157156 1.088210 2.163935 3.421051 3.892794 9 H 3.409698 3.893988 3.421216 2.161390 1.089418 10 H 2.159838 3.410076 3.890567 3.407806 2.157993 11 C 4.300573 3.792706 2.498825 1.503237 2.537442 12 H 4.843829 4.207643 2.885866 2.179885 3.254166 13 H 4.865493 4.616017 3.444698 2.195022 2.695433 14 C 3.792209 2.518283 1.481214 2.486438 3.774840 15 H 4.413783 3.201296 2.152895 2.888054 4.197120 16 H 4.056786 2.667561 2.172075 3.432194 4.596939 17 O 4.925213 4.206583 2.895946 2.395742 3.516625 18 S 4.938609 3.862478 2.709027 3.061321 4.345730 19 O 6.215964 5.034110 3.860271 4.234547 5.593215 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481821 0.000000 9 H 2.158446 4.307427 4.982183 0.000000 10 H 1.088678 2.486129 4.306718 2.483881 0.000000 11 C 3.813622 5.389894 4.661554 2.760173 4.692345 12 H 4.464656 5.914753 4.972812 3.480161 5.357947 13 H 4.084031 5.936516 5.569426 2.464464 4.775071 14 C 4.282307 4.671753 2.745125 4.646205 5.370827 15 H 4.814184 5.298252 3.413633 4.976239 5.884978 16 H 4.843629 4.747391 2.437126 5.553295 5.913510 17 O 4.648464 5.975710 4.902889 3.815022 5.565671 18 S 5.135823 5.872806 4.202229 4.968149 6.163855 19 O 6.451083 7.138572 5.227662 6.153590 7.498216 11 12 13 14 15 11 C 0.000000 12 H 1.106832 0.000000 13 H 1.108891 1.803843 0.000000 14 C 2.826440 2.897367 3.919116 0.000000 15 H 2.942399 2.582981 4.037682 1.109086 0.000000 16 H 3.920099 3.981695 5.002454 1.104425 1.751060 17 O 1.431361 2.080635 1.992934 2.726414 3.088338 18 S 2.715492 3.054743 3.583682 1.844225 2.456342 19 O 3.580223 3.524990 4.408027 2.627925 2.731708 16 17 18 19 16 H 0.000000 17 O 3.685111 0.000000 18 S 2.430279 1.692462 0.000000 19 O 3.001447 2.581554 1.460476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586728 0.7023259 0.5769064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369433883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807647540E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207672 0.000101414 0.000254682 2 6 -0.000168451 0.000023383 -0.000229833 3 6 -0.000030930 -0.000071381 -0.000379980 4 6 -0.000021174 -0.000056103 -0.000144364 5 6 -0.000067815 0.000023798 0.000307776 6 6 -0.000202405 0.000121074 0.000526518 7 1 -0.000020350 0.000015099 0.000036093 8 1 -0.000018425 0.000005411 -0.000038085 9 1 -0.000000859 -0.000000290 0.000042878 10 1 -0.000006596 0.000010810 0.000081259 11 6 0.000065197 -0.000101450 -0.000334019 12 1 0.000018955 -0.000007360 -0.000035914 13 1 0.000005346 -0.000008560 -0.000027012 14 6 -0.000015875 -0.000263885 -0.000566733 15 1 -0.000016928 -0.000066774 -0.000064138 16 1 -0.000012646 0.000007250 -0.000085988 17 8 -0.000142784 -0.000263197 -0.000694573 18 16 0.001042876 0.000017897 0.000187142 19 8 -0.000199464 0.000512862 0.001164291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164291 RMS 0.000287445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710675 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49204 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948977 -1.082741 -0.225987 2 6 0 -1.677188 -1.560060 0.099079 3 6 0 -0.631891 -0.657233 0.342470 4 6 0 -0.874709 0.730040 0.267191 5 6 0 -2.150573 1.199274 -0.062307 6 6 0 -3.186099 0.293602 -0.309236 7 1 0 -3.758703 -1.785841 -0.417857 8 1 0 -1.499034 -2.631714 0.162575 9 1 0 -2.337274 2.270224 -0.133327 10 1 0 -4.177581 0.660111 -0.569679 11 6 0 0.282424 1.664259 0.485852 12 1 0 0.650931 1.642138 1.529270 13 1 0 0.062776 2.713625 0.202691 14 6 0 0.739746 -1.122752 0.652451 15 1 0 1.008411 -0.922525 1.709939 16 1 0 0.870817 -2.213076 0.534167 17 8 0 1.348165 1.316471 -0.404257 18 16 0 1.928449 -0.270930 -0.471081 19 8 0 3.213421 -0.356249 0.218316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423446 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804293 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 1.089413 2.156596 3.410104 3.887977 3.409312 8 H 2.156996 1.088216 2.163995 3.420835 3.892499 9 H 3.409566 3.893687 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890929 3.407962 2.157982 11 C 4.300544 3.792875 2.499171 1.503175 2.536959 12 H 4.844093 4.209472 2.888120 2.179988 3.252333 13 H 4.864855 4.615473 3.444530 2.194915 2.694883 14 C 3.792088 2.517742 1.481277 2.487514 3.775794 15 H 4.408446 3.195897 2.151962 2.891129 4.197864 16 H 4.055406 2.666094 2.171526 3.432210 4.596598 17 O 4.924776 4.204822 2.893739 2.394976 3.517361 18 S 4.950595 3.871376 2.714117 3.066705 4.355113 19 O 6.220960 5.037999 3.859071 4.230274 5.592033 6 7 8 9 10 6 C 0.000000 7 H 2.159574 0.000000 8 H 3.409732 2.481634 0.000000 9 H 2.158351 4.307328 4.981887 0.000000 10 H 1.088667 2.486200 4.306614 2.483866 0.000000 11 C 3.813334 5.389860 4.661919 2.759238 4.691919 12 H 4.463346 5.915000 4.975543 3.476794 5.355791 13 H 4.083352 5.935821 5.568978 2.463687 4.774317 14 C 4.282891 4.671326 2.743917 4.647341 5.371434 15 H 4.811439 5.291333 3.406309 4.978442 5.881828 16 H 4.842864 4.745665 2.435063 5.553141 5.912698 17 O 4.649175 5.975334 4.900613 3.816478 5.567049 18 S 5.148153 5.885701 4.209805 4.976739 6.177391 19 O 6.454027 7.145555 5.233362 6.150791 7.502055 11 12 13 14 15 11 C 0.000000 12 H 1.106801 0.000000 13 H 1.108871 1.803836 0.000000 14 C 2.829192 2.901951 3.921525 0.000000 15 H 2.952439 2.595752 4.048161 1.109303 0.000000 16 H 3.922023 3.987638 5.003518 1.104526 1.751255 17 O 1.431451 2.081039 1.993151 2.727015 3.098122 18 S 2.714788 3.048489 3.583612 1.844163 2.455177 19 O 3.569982 3.504070 4.398970 2.625846 2.721705 16 17 18 19 16 H 0.000000 17 O 3.683233 0.000000 18 S 2.429206 1.691460 0.000000 19 O 3.005888 2.581622 1.460720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648336 0.7010816 0.5759338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170514008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269766573E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184411 0.000097230 0.000229393 2 6 -0.000154330 0.000023595 -0.000222662 3 6 -0.000026352 -0.000065119 -0.000352925 4 6 -0.000017367 -0.000051654 -0.000128326 5 6 -0.000056286 0.000022475 0.000301617 6 6 -0.000180599 0.000112823 0.000497375 7 1 -0.000018172 0.000014123 0.000032006 8 1 -0.000017226 0.000005889 -0.000036972 9 1 0.000000067 -0.000000904 0.000042090 10 1 -0.000004269 0.000009536 0.000076758 11 6 0.000066182 -0.000095024 -0.000319867 12 1 0.000018741 -0.000006322 -0.000035113 13 1 0.000005398 -0.000008215 -0.000026309 14 6 -0.000012146 -0.000249758 -0.000530062 15 1 -0.000016130 -0.000063236 -0.000062169 16 1 -0.000011934 0.000008851 -0.000080719 17 8 -0.000138396 -0.000259911 -0.000666110 18 16 0.000970426 0.000007868 0.000192391 19 8 -0.000223196 0.000497754 0.001089603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089603 RMS 0.000271056 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 = 0.018853405 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76134 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953529 -1.080570 -0.221036 2 6 0 -1.680045 -1.559827 0.094156 3 6 0 -0.632324 -0.658775 0.334546 4 6 0 -0.874492 0.728786 0.264498 5 6 0 -2.152122 1.200087 -0.055507 6 6 0 -3.190176 0.296249 -0.298046 7 1 0 -3.765042 -1.782419 -0.409861 8 1 0 -1.502448 -2.631850 0.152908 9 1 0 -2.338226 2.271422 -0.122158 10 1 0 -4.183153 0.664415 -0.550285 11 6 0 0.283993 1.662272 0.478661 12 1 0 0.656300 1.640660 1.520708 13 1 0 0.064131 2.711560 0.195457 14 6 0 0.738965 -1.128265 0.640382 15 1 0 1.005650 -0.938404 1.700506 16 1 0 0.867992 -2.217827 0.512334 17 8 0 1.345646 1.312308 -0.415630 18 16 0 1.935813 -0.270879 -0.470092 19 8 0 3.211524 -0.347894 0.237753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432217 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 1.089404 2.156569 3.410373 3.887955 3.409168 8 H 2.156836 1.088222 2.164055 3.420622 3.892205 9 H 3.409432 3.893387 3.421219 2.161423 1.089420 10 H 2.159942 3.410000 3.891291 3.408116 2.157971 11 C 4.300501 3.793048 2.499533 1.503113 2.536455 12 H 4.844547 4.211494 2.890491 2.180116 3.250507 13 H 4.864153 4.614884 3.444351 2.194806 2.694310 14 C 3.791943 2.517185 1.481347 2.488608 3.776754 15 H 4.403139 3.190531 2.151046 2.894231 4.198601 16 H 4.054037 2.664645 2.170990 3.432230 4.596267 17 O 4.924088 4.202839 2.891418 2.394178 3.518048 18 S 4.962186 3.879974 2.719050 3.071932 4.364268 19 O 6.225366 5.041513 3.857614 4.225575 5.590255 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409626 2.481446 0.000000 9 H 2.158255 4.307227 4.981593 0.000000 10 H 1.088656 2.486269 4.306509 2.483852 0.000000 11 C 3.813023 5.389810 4.662293 2.758275 4.691465 12 H 4.462140 5.915475 4.978496 3.473336 5.353726 13 H 4.082620 5.935050 5.568484 2.462909 4.773505 14 C 4.283461 4.670868 2.742687 4.648489 5.372023 15 H 4.808694 5.284460 3.399026 4.980623 5.878670 16 H 4.842110 4.743947 2.433020 5.552997 5.911898 17 O 4.649719 5.974655 4.898088 3.817976 5.568260 18 S 5.160136 5.898146 4.217102 4.985154 6.190553 19 O 6.456297 7.151905 5.238815 6.147365 7.505133 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 H 1.108850 1.803824 0.000000 14 C 2.832005 2.906674 3.923980 0.000000 15 H 2.962636 2.608821 4.058802 1.109519 0.000000 16 H 3.923947 3.993690 5.004544 1.104622 1.751464 17 O 1.431552 2.081447 1.993393 2.727567 3.107948 18 S 2.713985 3.042108 3.583446 1.844101 2.454035 19 O 3.559389 3.482742 4.389549 2.623859 2.711868 16 17 18 19 16 H 0.000000 17 O 3.681186 0.000000 18 S 2.428170 1.690486 0.000000 19 O 3.010679 2.581605 1.460964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707077 0.6999184 0.5750406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009533307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778647134907E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163846 0.000092617 0.000208047 2 6 -0.000141972 0.000023629 -0.000213577 3 6 -0.000022387 -0.000059582 -0.000327878 4 6 -0.000014039 -0.000047683 -0.000115510 5 6 -0.000045557 0.000020490 0.000291989 6 6 -0.000160706 0.000104467 0.000468627 7 1 -0.000016192 0.000013217 0.000028637 8 1 -0.000016186 0.000006296 -0.000035529 9 1 0.000000952 -0.000001519 0.000040801 10 1 -0.000002102 0.000008281 0.000072355 11 6 0.000065797 -0.000088651 -0.000305504 12 1 0.000018136 -0.000005313 -0.000034062 13 1 0.000005337 -0.000007864 -0.000025609 14 6 -0.000008726 -0.000236184 -0.000495729 15 1 -0.000015440 -0.000059876 -0.000060504 16 1 -0.000011242 0.000010551 -0.000075740 17 8 -0.000130526 -0.000253587 -0.000632375 18 16 0.000901699 0.000001136 0.000196545 19 8 -0.000242999 0.000479575 0.001015018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015018 RMS 0.000254827 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 = 0.020170642 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03064 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957890 -1.078394 -0.216243 2 6 0 -1.682805 -1.559572 0.089151 3 6 0 -0.632708 -0.660301 0.326700 4 6 0 -0.874191 0.727539 0.261908 5 6 0 -2.153532 1.200891 -0.048540 6 6 0 -3.194050 0.298881 -0.286833 7 1 0 -3.771128 -1.778997 -0.402209 8 1 0 -1.505785 -2.631951 0.143070 9 1 0 -2.339032 2.272602 -0.110706 10 1 0 -4.188454 0.668687 -0.530867 11 6 0 0.285638 1.660323 0.471367 12 1 0 0.661816 1.639389 1.512007 13 1 0 0.065543 2.709486 0.187968 14 6 0 0.738213 -1.133803 0.628348 15 1 0 1.002917 -0.954408 1.691012 16 1 0 0.865178 -2.222496 0.490434 17 8 0 1.343136 1.308021 -0.427091 18 16 0 1.943034 -0.270879 -0.469026 19 8 0 3.209191 -0.339350 0.257124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431990 1.410182 0.000000 5 C 2.422861 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803021 2.422108 1.397527 7 H 1.089396 2.156542 3.410641 3.887932 3.409022 8 H 2.156676 1.088228 2.164114 3.420411 3.891911 9 H 3.409296 3.893087 3.421225 2.161438 1.089421 10 H 2.159993 3.409962 3.891653 3.408268 2.157959 11 C 4.300448 3.793228 2.499916 1.503051 2.535929 12 H 4.845148 4.213682 2.892977 2.180260 3.248657 13 H 4.863391 4.614254 3.444164 2.194694 2.693713 14 C 3.791778 2.516612 1.481425 2.489723 3.777720 15 H 4.397839 3.185166 2.150143 2.897382 4.199348 16 H 4.052679 2.663215 2.170466 3.432250 4.595942 17 O 4.923237 4.200704 2.889022 2.393370 3.518731 18 S 4.973433 3.888315 2.723835 3.076989 4.373188 19 O 6.229217 5.044678 3.855909 4.220460 5.587895 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481257 0.000000 9 H 2.158159 4.307125 4.981299 0.000000 10 H 1.088646 2.486337 4.306404 2.483836 0.000000 11 C 3.812692 5.389750 4.662681 2.757279 4.690983 12 H 4.460996 5.916128 4.981649 3.469761 5.351702 13 H 4.081838 5.934209 5.567948 2.462124 4.772639 14 C 4.284020 4.670382 2.741435 4.649648 5.372597 15 H 4.805948 5.277597 3.391735 4.982810 5.875502 16 H 4.841365 4.742239 2.431004 5.552858 5.911108 17 O 4.650171 5.973775 4.895387 3.819538 5.569381 18 S 5.171794 5.910205 4.224177 4.993373 6.203367 19 O 6.457919 7.157664 5.244047 6.143318 7.507478 11 12 13 14 15 11 C 0.000000 12 H 1.106742 0.000000 13 H 1.108829 1.803810 0.000000 14 C 2.834891 2.911578 3.926486 0.000000 15 H 2.973018 2.622246 4.069635 1.109733 0.000000 16 H 3.925877 3.999890 5.005532 1.104713 1.751687 17 O 1.431658 2.081851 1.993651 2.728075 3.117803 18 S 2.713087 3.035644 3.583182 1.844034 2.452916 19 O 3.548485 3.461107 4.379806 2.621964 2.702217 16 17 18 19 16 H 0.000000 17 O 3.678973 0.000000 18 S 2.427168 1.689545 0.000000 19 O 3.015803 2.581500 1.461210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762995 0.6988294 0.5742191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881492965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779940294594E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145447 0.000087578 0.000189965 2 6 -0.000131074 0.000023506 -0.000202870 3 6 -0.000018944 -0.000054587 -0.000304431 4 6 -0.000011232 -0.000044064 -0.000105259 5 6 -0.000035675 0.000018004 0.000279455 6 6 -0.000142491 0.000096085 0.000440108 7 1 -0.000014373 0.000012354 0.000025850 8 1 -0.000015268 0.000006630 -0.000033807 9 1 0.000001777 -0.000002115 0.000039102 10 1 -0.000000072 0.000007043 0.000068015 11 6 0.000064211 -0.000082310 -0.000290772 12 1 0.000017228 -0.000004347 -0.000032775 13 1 0.000005177 -0.000007506 -0.000024873 14 6 -0.000005565 -0.000222969 -0.000463278 15 1 -0.000014840 -0.000056644 -0.000059128 16 1 -0.000010568 0.000012378 -0.000070979 17 8 -0.000120043 -0.000244581 -0.000594636 18 16 0.000836256 -0.000002858 0.000199635 19 8 -0.000259057 0.000458403 0.000940678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940678 RMS 0.000238703 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 = 0.021699066 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29994 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962087 -1.076221 -0.211554 2 6 0 -1.685485 -1.559299 0.084094 3 6 0 -0.633047 -0.661814 0.318908 4 6 0 -0.873808 0.726294 0.259378 5 6 0 -2.154804 1.201677 -0.041453 6 6 0 -3.197732 0.301491 -0.275594 7 1 0 -3.777003 -1.775578 -0.394794 8 1 0 -1.509071 -2.632019 0.133117 9 1 0 -2.339682 2.273751 -0.099049 10 1 0 -4.193502 0.672919 -0.511413 11 6 0 0.287345 1.658414 0.463967 12 1 0 0.667406 1.638333 1.503184 13 1 0 0.066994 2.707405 0.180210 14 6 0 0.737484 -1.139374 0.616311 15 1 0 1.000200 -0.970574 1.681425 16 1 0 0.862373 -2.227082 0.468398 17 8 0 1.340677 1.303639 -0.438577 18 16 0 1.950123 -0.270913 -0.467884 19 8 0 3.206428 -0.330647 0.276419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798525 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803391 2.422246 1.397446 7 H 1.089388 2.156515 3.410909 3.887910 3.408874 8 H 2.156516 1.088234 2.164173 3.420200 3.891615 9 H 3.409157 3.892786 3.421232 2.161453 1.089422 10 H 2.160044 3.409923 3.892015 3.408421 2.157947 11 C 4.300391 3.793420 2.500324 1.502991 2.535379 12 H 4.845859 4.216012 2.895577 2.180415 3.246758 13 H 4.862574 4.613586 3.443970 2.194579 2.693091 14 C 3.791593 2.516023 1.481509 2.490859 3.778691 15 H 4.392522 3.179774 2.149251 2.900600 4.200122 16 H 4.051335 2.661805 2.169953 3.432265 4.595617 17 O 4.922301 4.198483 2.886586 2.392575 3.519445 18 S 4.984379 3.896443 2.728482 3.081869 4.381871 19 O 6.232542 5.047513 3.853965 4.214942 5.584968 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 H 2.158061 4.307020 4.981003 0.000000 10 H 1.088635 2.486405 4.306298 2.483819 0.000000 11 C 3.812342 5.389684 4.663088 2.756246 4.690475 12 H 4.459876 5.916915 4.984982 3.466047 5.349677 13 H 4.081007 5.933302 5.567373 2.461327 4.771718 14 C 4.284567 4.669870 2.740160 4.650819 5.373155 15 H 4.803198 5.270710 3.384390 4.985032 5.872320 16 H 4.840626 4.740545 2.429019 5.552716 5.910322 17 O 4.650594 5.972783 4.892577 3.821183 5.570480 18 S 5.183150 5.921937 4.231082 5.001378 6.215854 19 O 6.458915 7.162867 5.249075 6.138664 7.509114 11 12 13 14 15 11 C 0.000000 12 H 1.106716 0.000000 13 H 1.108807 1.803793 0.000000 14 C 2.837861 2.916696 3.929052 0.000000 15 H 2.983613 2.636080 4.080692 1.109946 0.000000 16 H 3.927819 4.006274 5.006480 1.104801 1.751925 17 O 1.431768 2.082246 1.993921 2.728543 3.127680 18 S 2.712099 3.029140 3.582817 1.843962 2.451817 19 O 3.537313 3.439254 4.369789 2.620163 2.692767 16 17 18 19 16 H 0.000000 17 O 3.676598 0.000000 18 S 2.426195 1.688638 0.000000 19 O 3.021245 2.581306 1.461457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816112 0.6978085 0.5734623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781820221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149508581E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128820 0.000082165 0.000174478 2 6 -0.000121313 0.000023256 -0.000190837 3 6 -0.000015957 -0.000050028 -0.000282228 4 6 -0.000009009 -0.000040674 -0.000096994 5 6 -0.000026615 0.000015169 0.000264582 6 6 -0.000125755 0.000087717 0.000411690 7 1 -0.000012679 0.000011514 0.000023542 8 1 -0.000014442 0.000006893 -0.000031849 9 1 0.000002532 -0.000002677 0.000037060 10 1 0.000001832 0.000005829 0.000063718 11 6 0.000061620 -0.000075996 -0.000275556 12 1 0.000016092 -0.000003433 -0.000031276 13 1 0.000004934 -0.000007139 -0.000024070 14 6 -0.000002621 -0.000209966 -0.000432268 15 1 -0.000014310 -0.000053497 -0.000058019 16 1 -0.000009910 0.000014352 -0.000066369 17 8 -0.000107753 -0.000233284 -0.000554006 18 16 0.000773697 -0.000004646 0.000201656 19 8 -0.000271524 0.000434446 0.000866744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866744 RMS 0.000222664 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 = 0.023484904 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56925 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966143 -1.074054 -0.206922 2 6 0 -1.688102 -1.559012 0.079012 3 6 0 -0.633345 -0.663319 0.311146 4 6 0 -0.873341 0.725044 0.256868 5 6 0 -2.155936 1.202435 -0.034287 6 6 0 -3.201237 0.304070 -0.264325 7 1 0 -3.782703 -1.772167 -0.387519 8 1 0 -1.512327 -2.632057 0.123104 9 1 0 -2.340170 2.274861 -0.087256 10 1 0 -4.198309 0.677103 -0.491914 11 6 0 0.289097 1.656550 0.456458 12 1 0 0.673010 1.637500 1.494253 13 1 0 0.068466 2.705316 0.172171 14 6 0 0.736778 -1.144984 0.604235 15 1 0 0.997490 -0.986943 1.671710 16 1 0 0.859576 -2.231585 0.446159 17 8 0 1.338306 1.299192 -0.450038 18 16 0 1.957092 -0.270963 -0.466665 19 8 0 3.203244 -0.321818 0.295634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 1.089380 2.156488 3.411177 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419989 3.891316 9 H 3.409016 3.892482 3.421239 2.161467 1.089424 10 H 2.160094 3.409883 3.892377 3.408575 2.157935 11 C 4.300332 3.793628 2.500761 1.502930 2.534805 12 H 4.846644 4.218464 2.898289 2.180573 3.244788 13 H 4.861707 4.612884 3.443771 2.194459 2.692441 14 C 3.791388 2.515416 1.481600 2.492018 3.779667 15 H 4.387166 3.174327 2.148369 2.903909 4.200940 16 H 4.050002 2.660416 2.169447 3.432272 4.595285 17 O 4.921350 4.196233 2.884140 2.391808 3.520219 18 S 4.995064 3.904391 2.733002 3.086565 4.390314 19 O 6.235363 5.050033 3.851789 4.209034 5.581488 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480877 0.000000 9 H 2.157963 4.306912 4.980705 0.000000 10 H 1.088625 2.486473 4.306191 2.483799 0.000000 11 C 3.811975 5.389615 4.663518 2.755173 4.689940 12 H 4.458746 5.917793 4.988473 3.462175 5.347614 13 H 4.080130 5.932336 5.566764 2.460512 4.770747 14 C 4.285103 4.669330 2.738858 4.652000 5.373697 15 H 4.800442 5.263767 3.376946 4.987314 5.869126 16 H 4.839890 4.738865 2.427069 5.552564 5.909539 17 O 4.651044 5.971758 4.889716 3.822922 5.571612 18 S 5.194224 5.933391 4.237861 5.009155 6.228036 19 O 6.459308 7.167542 5.253911 6.133415 7.510064 11 12 13 14 15 11 C 0.000000 12 H 1.106694 0.000000 13 H 1.108787 1.803775 0.000000 14 C 2.840924 2.922057 3.931683 0.000000 15 H 2.994446 2.650373 4.092001 1.110158 0.000000 16 H 3.929777 4.012870 5.007387 1.104885 1.752179 17 O 1.431880 2.082628 1.994198 2.728979 3.137576 18 S 2.711027 3.022631 3.582354 1.843884 2.450737 19 O 3.525912 3.417265 4.359543 2.618452 2.683529 16 17 18 19 16 H 0.000000 17 O 3.674064 0.000000 18 S 2.425249 1.687768 0.000000 19 O 3.026987 2.581025 1.461704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866431 0.6968503 0.5727641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706403251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274932430E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-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 -0.000113615 0.000076422 0.000161008 2 6 -0.000112459 0.000022899 -0.000177745 3 6 -0.000013353 -0.000045796 -0.000260966 4 6 -0.000007372 -0.000037431 -0.000090178 5 6 -0.000018398 0.000012120 0.000247864 6 6 -0.000110327 0.000079439 0.000383298 7 1 -0.000011078 0.000010690 0.000021602 8 1 -0.000013679 0.000007085 -0.000029712 9 1 0.000003208 -0.000003195 0.000034748 10 1 0.000003622 0.000004642 0.000059438 11 6 0.000058211 -0.000069725 -0.000259791 12 1 0.000014796 -0.000002583 -0.000029595 13 1 0.000004628 -0.000006766 -0.000023172 14 6 0.000000158 -0.000197053 -0.000402338 15 1 -0.000013837 -0.000050394 -0.000057155 16 1 -0.000009266 0.000016482 -0.000061846 17 8 -0.000094359 -0.000220105 -0.000511481 18 16 0.000713708 -0.000004754 0.000202681 19 8 -0.000280589 0.000408020 0.000793341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793341 RMS 0.000206717 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 = 0.025592523 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83855 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970077 -1.071901 -0.202302 2 6 0 -1.690669 -1.558714 0.073930 3 6 0 -0.633606 -0.664820 0.303396 4 6 0 -0.872793 0.723788 0.254346 5 6 0 -2.156931 1.203161 -0.027079 6 6 0 -3.204573 0.306613 -0.253022 7 1 0 -3.788258 -1.768772 -0.380296 8 1 0 -1.515570 -2.632068 0.113077 9 1 0 -2.340494 2.275924 -0.075392 10 1 0 -4.202888 0.681228 -0.472363 11 6 0 0.290881 1.654732 0.448839 12 1 0 0.678575 1.636894 1.485230 13 1 0 0.069941 2.703222 0.163847 14 6 0 0.736091 -1.150637 0.592085 15 1 0 0.994779 -1.003547 1.661835 16 1 0 0.856785 -2.236000 0.423653 17 8 0 1.336055 1.294706 -0.461430 18 16 0 1.963950 -0.271013 -0.465371 19 8 0 3.199643 -0.312896 0.314766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 1.089372 2.156461 3.411447 3.887873 3.408574 8 H 2.156195 1.088247 2.164289 3.419779 3.891012 9 H 3.408872 3.892173 3.421245 2.161481 1.089426 10 H 2.160143 3.409842 3.892739 3.408731 2.157923 11 C 4.300274 3.793854 2.501230 1.502871 2.534206 12 H 4.847473 4.221018 2.901110 2.180729 3.242730 13 H 4.860795 4.612150 3.443568 2.194333 2.691765 14 C 3.791165 2.514791 1.481699 2.493199 3.780649 15 H 4.381754 3.168799 2.147495 2.907325 4.201818 16 H 4.048681 2.659050 2.168948 3.432266 4.594941 17 O 4.920442 4.194004 2.881712 2.391086 3.521078 18 S 5.005521 3.912193 2.737404 3.091073 4.398517 19 O 6.237699 5.052248 3.849387 4.202749 5.577470 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409194 2.480687 0.000000 9 H 2.157862 4.306802 4.980402 0.000000 10 H 1.088614 2.486543 4.306083 2.483777 0.000000 11 C 3.811592 5.389547 4.663974 2.754057 4.689380 12 H 4.457578 5.918728 4.992105 3.458132 5.345479 13 H 4.079211 5.931317 5.566125 2.459679 4.769727 14 C 4.285629 4.668763 2.737529 4.653194 5.374225 15 H 4.797683 5.256740 3.369360 4.989683 5.865920 16 H 4.839153 4.737200 2.425159 5.552396 5.908753 17 O 4.651565 5.970767 4.886858 3.824765 5.572824 18 S 5.205033 5.944612 4.244554 5.016693 6.239928 19 O 6.459114 7.171711 5.258561 6.127587 7.510347 11 12 13 14 15 11 C 0.000000 12 H 1.106676 0.000000 13 H 1.108768 1.803758 0.000000 14 C 2.844086 2.927686 3.934383 0.000000 15 H 3.005542 2.665165 4.103588 1.110370 0.000000 16 H 3.931753 4.019703 5.008247 1.104966 1.752449 17 O 1.431991 2.082993 1.994475 2.729387 3.147490 18 S 2.709877 3.016147 3.581795 1.843797 2.449674 19 O 3.514318 3.395210 4.349112 2.616830 2.674512 16 17 18 19 16 H 0.000000 17 O 3.671370 0.000000 18 S 2.424325 1.686934 0.000000 19 O 3.033013 2.580664 1.461953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913936 0.6959503 0.5721191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651620782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316742359E-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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099577 0.000070433 0.000149037 2 6 -0.000104269 0.000022466 -0.000163868 3 6 -0.000011075 -0.000041843 -0.000240378 4 6 -0.000006311 -0.000034254 -0.000084382 5 6 -0.000011012 0.000008978 0.000229797 6 6 -0.000096076 0.000071295 0.000354874 7 1 -0.000009549 0.000009874 0.000019938 8 1 -0.000012959 0.000007213 -0.000027441 9 1 0.000003800 -0.000003659 0.000032232 10 1 0.000005306 0.000003489 0.000055157 11 6 0.000054171 -0.000063526 -0.000243457 12 1 0.000013396 -0.000001806 -0.000027767 13 1 0.000004274 -0.000006389 -0.000022168 14 6 0.000002792 -0.000184135 -0.000373159 15 1 -0.000013412 -0.000047306 -0.000056512 16 1 -0.000008631 0.000018774 -0.000057351 17 8 -0.000080478 -0.000205437 -0.000467904 18 16 0.000655969 -0.000003675 0.000202707 19 8 -0.000286359 0.000379511 0.000720646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720646 RMS 0.000190884 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 = 0.028102378 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10786 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973904 -1.069767 -0.197658 2 6 0 -1.693197 -1.558408 0.068872 3 6 0 -0.633833 -0.666316 0.295643 4 6 0 -0.872166 0.722522 0.251784 5 6 0 -2.157790 1.203849 -0.019862 6 6 0 -3.207749 0.309112 -0.241686 7 1 0 -3.793689 -1.765398 -0.373051 8 1 0 -1.518813 -2.632054 0.103083 9 1 0 -2.340651 2.276933 -0.063513 10 1 0 -4.207248 0.685289 -0.452758 11 6 0 0.292685 1.652966 0.441111 12 1 0 0.684056 1.636520 1.476128 13 1 0 0.071407 2.701125 0.155235 14 6 0 0.735423 -1.156335 0.579830 15 1 0 0.992064 -1.020421 1.651768 16 1 0 0.854001 -2.240319 0.400823 17 8 0 1.333948 1.290207 -0.472718 18 16 0 1.970704 -0.271050 -0.464001 19 8 0 3.195630 -0.303913 0.333814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425294 1.403391 0.000000 4 C 2.798499 2.431088 1.409822 0.000000 5 C 2.422185 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 1.089364 2.156435 3.411719 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419568 3.890702 9 H 3.408725 3.891859 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893101 3.408891 2.157911 11 C 4.300221 3.794103 2.501733 1.502814 2.533581 12 H 4.848321 4.223656 2.904037 2.180880 3.240568 13 H 4.859843 4.611389 3.443362 2.194202 2.691062 14 C 3.790921 2.514147 1.481804 2.494405 3.781638 15 H 4.376267 3.163166 2.146627 2.910869 4.202774 16 H 4.047373 2.657708 2.168455 3.432242 4.594579 17 O 4.919626 4.191841 2.879327 2.390420 3.522041 18 S 5.015778 3.919874 2.741698 3.095390 4.406479 19 O 6.239563 5.054165 3.846762 4.196101 5.572930 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480496 0.000000 9 H 2.157759 4.306690 4.980094 0.000000 10 H 1.088604 2.486614 4.305974 2.483752 0.000000 11 C 3.811193 5.389483 4.664460 2.752897 4.688794 12 H 4.456349 5.919689 4.995859 3.453908 5.343247 13 H 4.078251 5.930252 5.565458 2.458823 4.768661 14 C 4.286144 4.668169 2.736168 4.654402 5.374738 15 H 4.794920 5.249602 3.361591 4.992166 5.862706 16 H 4.838412 4.735553 2.423294 5.552205 5.907963 17 O 4.652197 5.969868 4.884048 3.826716 5.574152 18 S 5.215591 5.955634 4.251194 5.023982 6.251544 19 O 6.458349 7.175387 5.263027 6.121197 7.509981 11 12 13 14 15 11 C 0.000000 12 H 1.106663 0.000000 13 H 1.108750 1.803742 0.000000 14 C 2.847356 2.933603 3.937157 0.000000 15 H 3.016922 2.680495 4.115474 1.110580 0.000000 16 H 3.933747 4.026790 5.009056 1.105045 1.752734 17 O 1.432098 2.083337 1.994749 2.729773 3.157424 18 S 2.708655 3.009715 3.581147 1.843701 2.448626 19 O 3.502568 3.373154 4.338539 2.615295 2.665725 16 17 18 19 16 H 0.000000 17 O 3.668519 0.000000 18 S 2.423420 1.686137 0.000000 19 O 3.039306 2.580228 1.462201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958595 0.6951049 0.5715228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614327470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784275224343E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086459 0.000064236 0.000138102 2 6 -0.000096625 0.000021962 -0.000149477 3 6 -0.000009084 -0.000038070 -0.000220296 4 6 -0.000005786 -0.000031124 -0.000079207 5 6 -0.000004473 0.000005826 0.000210789 6 6 -0.000082873 0.000063395 0.000326417 7 1 -0.000008077 0.000009062 0.000018473 8 1 -0.000012265 0.000007278 -0.000025071 9 1 0.000004301 -0.000004064 0.000029564 10 1 0.000006879 0.000002376 0.000050882 11 6 0.000049645 -0.000057419 -0.000226536 12 1 0.000011950 -0.000001109 -0.000025822 13 1 0.000003892 -0.000006012 -0.000021049 14 6 0.000005346 -0.000171205 -0.000344436 15 1 -0.000013023 -0.000044189 -0.000056065 16 1 -0.000008016 0.000021224 -0.000052839 17 8 -0.000066614 -0.000189721 -0.000424029 18 16 0.000600296 -0.000001786 0.000201823 19 8 -0.000289013 0.000349341 0.000648777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648777 RMS 0.000175204 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 = 0.031118909 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37717 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977635 -1.067656 -0.192956 2 6 0 -1.695694 -1.558098 0.063859 3 6 0 -0.634027 -0.667810 0.287875 4 6 0 -0.871461 0.721245 0.249159 5 6 0 -2.158515 1.204495 -0.012663 6 6 0 -3.210772 0.311563 -0.230315 7 1 0 -3.799015 -1.762052 -0.365719 8 1 0 -1.522065 -2.632019 0.093160 9 1 0 -2.340640 2.277886 -0.051667 10 1 0 -4.211393 0.689278 -0.433101 11 6 0 0.294499 1.651255 0.433275 12 1 0 0.689417 1.636380 1.466960 13 1 0 0.072848 2.699028 0.146335 14 6 0 0.734771 -1.162081 0.567444 15 1 0 0.989341 -1.037592 1.641479 16 1 0 0.851222 -2.244532 0.377615 17 8 0 1.332006 1.285717 -0.483874 18 16 0 1.977363 -0.271061 -0.462554 19 8 0 3.191211 -0.294901 0.352777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802138 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 1.089357 2.156408 3.411993 3.887854 3.408268 8 H 2.155870 1.088261 2.164404 3.419357 3.890386 9 H 3.408574 3.891539 3.421248 2.161507 1.089431 10 H 2.160243 3.409753 3.893461 3.409054 2.157898 11 C 4.300175 3.794375 2.502272 1.502757 2.532930 12 H 4.849166 4.226363 2.907067 2.181022 3.238291 13 H 4.858855 4.610604 3.443154 2.194065 2.690333 14 C 3.790657 2.513481 1.481915 2.495637 3.782633 15 H 4.370692 3.157407 2.145765 2.914558 4.203824 16 H 4.046077 2.656392 2.167965 3.432196 4.594194 17 O 4.918943 4.189781 2.877004 2.389818 3.523120 18 S 5.025858 3.927457 2.745890 3.099517 4.414199 19 O 6.240964 5.055786 3.843920 4.189104 5.567881 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480305 0.000000 9 H 2.157654 4.306574 4.979780 0.000000 10 H 1.088593 2.486688 4.305863 2.483724 0.000000 11 C 3.810781 5.389426 4.664978 2.751689 4.688184 12 H 4.455038 5.920649 4.999722 3.449494 5.340897 13 H 4.077256 5.929145 5.564768 2.457944 4.767553 14 C 4.286648 4.667545 2.734771 4.655623 5.375236 15 H 4.792158 5.242331 3.353602 4.994788 5.859488 16 H 4.837664 4.733925 2.421478 5.551984 5.907163 17 O 4.652967 5.969107 4.881327 3.828777 5.575625 18 S 5.225909 5.966487 4.257809 5.031015 6.262892 19 O 6.457025 7.178581 5.267304 6.114260 7.508979 11 12 13 14 15 11 C 0.000000 12 H 1.106656 0.000000 13 H 1.108735 1.803727 0.000000 14 C 2.850737 2.939825 3.940005 0.000000 15 H 3.028607 2.696394 4.127681 1.110790 0.000000 16 H 3.935758 4.034146 5.009805 1.105122 1.753035 17 O 1.432202 2.083660 1.995017 2.730141 3.167382 18 S 2.707368 3.003358 3.580413 1.843596 2.447593 19 O 3.490694 3.351152 4.327865 2.613843 2.657174 16 17 18 19 16 H 0.000000 17 O 3.665511 0.000000 18 S 2.422532 1.685378 0.000000 19 O 3.045853 2.579724 1.462450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000364 0.6943111 0.5709713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591834649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150835187E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074113 0.000057926 0.000127815 2 6 -0.000089365 0.000021411 -0.000134788 3 6 -0.000007335 -0.000034475 -0.000200545 4 6 -0.000005755 -0.000027989 -0.000074329 5 6 0.000001240 0.000002754 0.000191208 6 6 -0.000070650 0.000055759 0.000297956 7 1 -0.000006643 0.000008261 0.000017127 8 1 -0.000011582 0.000007293 -0.000022650 9 1 0.000004711 -0.000004409 0.000026818 10 1 0.000008347 0.000001312 0.000046609 11 6 0.000044802 -0.000051451 -0.000209110 12 1 0.000010489 -0.000000501 -0.000023800 13 1 0.000003496 -0.000005643 -0.000019809 14 6 0.000007787 -0.000158222 -0.000315948 15 1 -0.000012666 -0.000041023 -0.000055801 16 1 -0.000007413 0.000023836 -0.000048258 17 8 -0.000053204 -0.000173270 -0.000380424 18 16 0.000546532 0.000000462 0.000199992 19 8 -0.000288679 0.000317969 0.000577937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577937 RMS 0.000159726 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 = 0.034785541 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64647 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981278 -1.065576 -0.188168 2 6 0 -1.698165 -1.557787 0.058912 3 6 0 -0.634192 -0.669300 0.280083 4 6 0 -0.870682 0.719957 0.246452 5 6 0 -2.159108 1.205094 -0.005508 6 6 0 -3.213645 0.313959 -0.218914 7 1 0 -3.804247 -1.758742 -0.358245 8 1 0 -1.525334 -2.631965 0.083349 9 1 0 -2.340462 2.278777 -0.039899 10 1 0 -4.215331 0.693188 -0.413397 11 6 0 0.296313 1.649602 0.425334 12 1 0 0.694629 1.636478 1.457737 13 1 0 0.074253 2.696935 0.137149 14 6 0 0.734136 -1.167873 0.554901 15 1 0 0.986608 -1.055086 1.630937 16 1 0 0.848449 -2.248627 0.353982 17 8 0 1.330246 1.281256 -0.494875 18 16 0 1.983931 -0.271038 -0.461031 19 8 0 3.186387 -0.285890 0.371652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801808 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805241 2.422989 1.397037 7 H 1.089349 2.156381 3.412271 3.887854 3.408112 8 H 2.155707 1.088268 2.164461 3.419146 3.890063 9 H 3.408419 3.891212 3.421243 2.161520 1.089434 10 H 2.160292 3.409704 3.893821 3.409221 2.157886 11 C 4.300137 3.794674 2.502848 1.502703 2.532253 12 H 4.849990 4.229126 2.910198 2.181151 3.235892 13 H 4.857838 4.609798 3.442944 2.193921 2.689580 14 C 3.790372 2.512792 1.482033 2.496895 3.783635 15 H 4.365017 3.151504 2.144908 2.918407 4.204985 16 H 4.044793 2.655103 2.167477 3.432123 4.593781 17 O 4.918427 4.187854 2.874760 2.389290 3.524326 18 S 5.035777 3.934958 2.749987 3.103452 4.421678 19 O 6.241908 5.057112 3.840861 4.181772 5.562339 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408845 2.480114 0.000000 9 H 2.157546 4.306456 4.979459 0.000000 10 H 1.088582 2.486763 4.305750 2.483691 0.000000 11 C 3.810355 5.389378 4.665530 2.750434 4.687550 12 H 4.453631 5.921587 5.003678 3.444887 5.338412 13 H 4.076227 5.928004 5.564058 2.457041 4.766406 14 C 4.287143 4.666891 2.733337 4.656859 5.375720 15 H 4.789401 5.234908 3.345360 4.997573 5.856272 16 H 4.836907 4.732317 2.419718 5.551728 5.906353 17 O 4.653898 5.968523 4.878727 3.830946 5.577264 18 S 5.235994 5.977192 4.264419 5.037785 6.273981 19 O 6.455153 7.181296 5.271386 6.106796 7.507351 11 12 13 14 15 11 C 0.000000 12 H 1.106655 0.000000 13 H 1.108722 1.803715 0.000000 14 C 2.854233 2.946364 3.942931 0.000000 15 H 3.040613 2.712889 4.140223 1.110998 0.000000 16 H 3.937783 4.041779 5.010487 1.105199 1.753352 17 O 1.432299 2.083959 1.995274 2.730496 3.177366 18 S 2.706022 2.997096 3.579602 1.843480 2.446571 19 O 3.478727 3.329255 4.317130 2.612473 2.648866 16 17 18 19 16 H 0.000000 17 O 3.662344 0.000000 18 S 2.421657 1.684656 0.000000 19 O 3.052639 2.579162 1.462698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039186 0.6935666 0.5704616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581896355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785944240205E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062431 0.000051575 0.000117881 2 6 -0.000082390 0.000020836 -0.000120052 3 6 -0.000005774 -0.000031030 -0.000181042 4 6 -0.000006183 -0.000024849 -0.000069522 5 6 0.000006140 -0.000000165 0.000171411 6 6 -0.000059330 0.000048448 0.000269533 7 1 -0.000005241 0.000007475 0.000015852 8 1 -0.000010899 0.000007254 -0.000020219 9 1 0.000005029 -0.000004695 0.000024043 10 1 0.000009706 0.000000303 0.000042336 11 6 0.000039780 -0.000045662 -0.000191226 12 1 0.000009049 0.000000019 -0.000021729 13 1 0.000003098 -0.000005283 -0.000018455 14 6 0.000010128 -0.000145202 -0.000287483 15 1 -0.000012333 -0.000037789 -0.000055691 16 1 -0.000006825 0.000026595 -0.000043578 17 8 -0.000040593 -0.000156442 -0.000337599 18 16 0.000494517 0.000002765 0.000197218 19 8 -0.000285447 0.000285848 0.000508322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508322 RMS 0.000144500 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 = 0.039283790 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91578 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984839 -1.063530 -0.183273 2 6 0 -1.700615 -1.557475 0.054050 3 6 0 -0.634328 -0.670787 0.272261 4 6 0 -0.869831 0.718659 0.243651 5 6 0 -2.159572 1.205646 0.001583 6 6 0 -3.216373 0.316297 -0.207484 7 1 0 -3.809391 -1.755475 -0.350584 8 1 0 -1.528623 -2.631895 0.073681 9 1 0 -2.340119 2.279605 -0.028245 10 1 0 -4.219062 0.697013 -0.393652 11 6 0 0.298119 1.648013 0.417290 12 1 0 0.699668 1.636816 1.448470 13 1 0 0.075612 2.694847 0.127683 14 6 0 0.733517 -1.173711 0.542180 15 1 0 0.983866 -1.072923 1.620115 16 1 0 0.845680 -2.252590 0.329883 17 8 0 1.328679 1.276843 -0.505704 18 16 0 1.990412 -0.270970 -0.459430 19 8 0 3.181164 -0.276908 0.390440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426244 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805609 2.423154 1.396954 7 H 1.089342 2.156355 3.412551 3.887861 3.407955 8 H 2.155542 1.088276 2.164519 3.418934 3.889732 9 H 3.408262 3.890877 3.421233 2.161534 1.089438 10 H 2.160342 3.409652 3.894179 3.409394 2.157873 11 C 4.300111 3.795001 2.503462 1.502650 2.531550 12 H 4.850778 4.231934 2.913425 2.181267 3.233364 13 H 4.856794 4.608974 3.442733 2.193771 2.688804 14 C 3.790065 2.512079 1.482157 2.498181 3.784646 15 H 4.359233 3.145439 2.144056 2.922432 4.206272 16 H 4.043522 2.653844 2.166991 3.432017 4.593335 17 O 4.918104 4.186085 2.872610 2.388839 3.525664 18 S 5.045546 3.942390 2.753995 3.107198 4.428916 19 O 6.242397 5.058140 3.837589 4.174118 5.556315 6 7 8 9 10 6 C 0.000000 7 H 2.159719 0.000000 8 H 3.408722 2.479923 0.000000 9 H 2.157435 4.306336 4.979131 0.000000 10 H 1.088572 2.486842 4.305635 2.483655 0.000000 11 C 3.809917 5.389341 4.666119 2.749130 4.686891 12 H 4.452115 5.922486 5.007715 3.440083 5.335779 13 H 4.075169 5.926833 5.563332 2.456114 4.765223 14 C 4.287627 4.666207 2.731861 4.658113 5.376190 15 H 4.786653 5.227317 3.336832 5.000541 5.853066 16 H 4.836137 4.730734 2.418021 5.551430 5.905529 17 O 4.655006 5.968147 4.876279 3.833221 5.579085 18 S 5.245852 5.987764 4.271039 5.044289 6.284813 19 O 6.452743 7.183533 5.275262 6.098822 7.505109 11 12 13 14 15 11 C 0.000000 12 H 1.106661 0.000000 13 H 1.108712 1.803705 0.000000 14 C 2.857848 2.953230 3.945933 0.000000 15 H 3.052954 2.730003 4.153116 1.111206 0.000000 16 H 3.939818 4.049696 5.011090 1.105274 1.753685 17 O 1.432389 2.084234 1.995518 2.730842 3.187382 18 S 2.704623 2.990945 3.578719 1.843353 2.445562 19 O 3.466697 3.307505 4.306370 2.611180 2.640807 16 17 18 19 16 H 0.000000 17 O 3.659016 0.000000 18 S 2.420795 1.683971 0.000000 19 O 3.059653 2.578549 1.462944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075000 0.6928697 0.5699912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582661379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656334395E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051335 0.000045258 0.000108033 2 6 -0.000075620 0.000020250 -0.000105479 3 6 -0.000004380 -0.000027736 -0.000161722 4 6 -0.000007017 -0.000021688 -0.000064602 5 6 0.000010258 -0.000002888 0.000151698 6 6 -0.000048875 0.000041508 0.000241230 7 1 -0.000003868 0.000006708 0.000014602 8 1 -0.000010209 0.000007171 -0.000017806 9 1 0.000005256 -0.000004921 0.000021277 10 1 0.000010950 -0.000000646 0.000038079 11 6 0.000034691 -0.000040094 -0.000172972 12 1 0.000007656 0.000000447 -0.000019639 13 1 0.000002709 -0.000004938 -0.000016990 14 6 0.000012380 -0.000132169 -0.000258923 15 1 -0.000012021 -0.000034468 -0.000055719 16 1 -0.000006255 0.000029489 -0.000038767 17 8 -0.000029043 -0.000139550 -0.000295953 18 16 0.000444201 0.000004847 0.000193555 19 8 -0.000279478 0.000253419 0.000440099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444201 RMS 0.000129589 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 = 0.044885730 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18509 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988320 -1.061523 -0.178251 2 6 0 -1.703045 -1.557166 0.049288 3 6 0 -0.634438 -0.672268 0.264406 4 6 0 -0.868911 0.717352 0.240745 5 6 0 -2.159909 1.206149 0.008591 6 6 0 -3.218956 0.318572 -0.196030 7 1 0 -3.814452 -1.752257 -0.342701 8 1 0 -1.531932 -2.631810 0.064189 9 1 0 -2.339614 2.280369 -0.016737 10 1 0 -4.222588 0.700749 -0.373877 11 6 0 0.299911 1.646491 0.409148 12 1 0 0.704514 1.637396 1.439167 13 1 0 0.076915 2.692769 0.117942 14 6 0 0.732913 -1.179591 0.529265 15 1 0 0.981115 -1.091120 1.608989 16 1 0 0.842916 -2.256405 0.305285 17 8 0 1.327315 1.272494 -0.516347 18 16 0 1.996809 -0.270852 -0.457753 19 8 0 3.175545 -0.267981 0.409137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409460 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396869 7 H 1.089335 2.156329 3.412835 3.887876 3.407797 8 H 2.155376 1.088284 2.164576 3.418721 3.889393 9 H 3.408101 3.890534 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894535 3.409572 2.157859 11 C 4.300098 3.795359 2.504116 1.502600 2.530822 12 H 4.851519 4.234776 2.916745 2.181368 3.230703 13 H 4.855729 4.608136 3.442520 2.193614 2.688006 14 C 3.789735 2.511340 1.482287 2.499495 3.785667 15 H 4.353334 3.139200 2.143210 2.926646 4.207701 16 H 4.042267 2.652619 2.166504 3.431873 4.592850 17 O 4.917993 4.184495 2.870566 2.388469 3.527136 18 S 5.055175 3.949761 2.757917 3.110755 4.435911 19 O 6.242432 5.058866 3.834105 4.166156 5.549825 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408595 2.479732 0.000000 9 H 2.157321 4.306213 4.978796 0.000000 10 H 1.088561 2.486922 4.305518 2.483614 0.000000 11 C 3.809467 5.389318 4.666744 2.747776 4.686209 12 H 4.450482 5.923331 5.011824 3.435082 5.332989 13 H 4.074083 5.925638 5.562591 2.455163 4.764006 14 C 4.288102 4.665490 2.730340 4.659384 5.376647 15 H 4.783923 5.219545 3.327993 5.003715 5.849878 16 H 4.835353 4.729178 2.416393 5.551083 5.904689 17 O 4.656303 5.968001 4.874003 3.835596 5.581095 18 S 5.255485 5.998212 4.277681 5.050523 6.295390 19 O 6.449799 7.185289 5.278921 6.090356 7.502260 11 12 13 14 15 11 C 0.000000 12 H 1.106673 0.000000 13 H 1.108705 1.803699 0.000000 14 C 2.861582 2.960430 3.949012 0.000000 15 H 3.065643 2.747753 4.166367 1.111411 0.000000 16 H 3.941857 4.057898 5.011605 1.105349 1.754033 17 O 1.432471 2.084483 1.995747 2.731179 3.197433 18 S 2.703179 2.984918 3.577774 1.843215 2.444564 19 O 3.454630 3.285942 4.295619 2.609964 2.633006 16 17 18 19 16 H 0.000000 17 O 3.655524 0.000000 18 S 2.419942 1.683321 0.000000 19 O 3.066883 2.577894 1.463190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107739 0.6922193 0.5695582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592654253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288252328E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040773 0.000039038 0.000098082 2 6 -0.000069027 0.000019666 -0.000091256 3 6 -0.000003117 -0.000024577 -0.000142567 4 6 -0.000008198 -0.000018528 -0.000059425 5 6 0.000013607 -0.000005376 0.000132312 6 6 -0.000039247 0.000034985 0.000213152 7 1 -0.000002523 0.000005967 0.000013343 8 1 -0.000009510 0.000007050 -0.000015450 9 1 0.000005396 -0.000005092 0.000018554 10 1 0.000012077 -0.000001528 0.000033851 11 6 0.000029629 -0.000034794 -0.000154438 12 1 0.000006331 0.000000783 -0.000017558 13 1 0.000002341 -0.000004612 -0.000015427 14 6 0.000014538 -0.000119166 -0.000230180 15 1 -0.000011729 -0.000031048 -0.000055865 16 1 -0.000005702 0.000032502 -0.000033806 17 8 -0.000018736 -0.000122862 -0.000255810 18 16 0.000395561 0.000006490 0.000189033 19 8 -0.000270919 0.000221102 0.000373455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395561 RMS 0.000115064 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 = 0.051979605 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45439 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991721 -1.059561 -0.173090 2 6 0 -1.705454 -1.556861 0.044642 3 6 0 -0.634520 -0.673741 0.256518 4 6 0 -0.867926 0.716036 0.237728 5 6 0 -2.160121 1.206602 0.015503 6 6 0 -3.221396 0.320782 -0.184559 7 1 0 -3.819428 -1.749096 -0.334568 8 1 0 -1.535260 -2.631714 0.054900 9 1 0 -2.338950 2.281068 -0.005400 10 1 0 -4.225910 0.704390 -0.354085 11 6 0 0.301684 1.645039 0.400912 12 1 0 0.709155 1.638220 1.429838 13 1 0 0.078155 2.690704 0.107932 14 6 0 0.732325 -1.185509 0.516141 15 1 0 0.978359 -1.109690 1.597532 16 1 0 0.840157 -2.260055 0.280160 17 8 0 1.326159 1.268223 -0.526796 18 16 0 2.003122 -0.270678 -0.455997 19 8 0 3.169531 -0.259135 0.427741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426894 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424078 2.806341 2.423505 1.396784 7 H 1.089327 2.156303 3.413123 3.887900 3.407638 8 H 2.155208 1.088293 2.164634 3.418508 3.889045 9 H 3.407937 3.890182 3.421196 2.161562 1.089447 10 H 2.160441 3.409536 3.894889 3.409756 2.157846 11 C 4.300099 3.795746 2.504809 1.502551 2.530069 12 H 4.852204 4.237646 2.920155 2.181452 3.227907 13 H 4.854647 4.607285 3.442307 2.193451 2.687189 14 C 3.789382 2.510574 1.482423 2.500838 3.786697 15 H 4.347315 3.132775 2.142370 2.931060 4.209285 16 H 4.041028 2.651431 2.166015 3.431685 4.592321 17 O 4.918107 4.183099 2.868635 2.388182 3.528744 18 S 5.064665 3.957076 2.761756 3.114125 4.442664 19 O 6.242011 5.059283 3.830408 4.157899 5.542880 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 H 2.157204 4.306088 4.978452 0.000000 10 H 1.088550 2.487006 4.305398 2.483569 0.000000 11 C 3.809006 5.389308 4.667408 2.746374 4.685504 12 H 4.448725 5.924112 5.015993 3.429885 5.330037 13 H 4.072975 5.924423 5.561839 2.454189 4.762760 14 C 4.288567 4.664739 2.728771 4.660675 5.377091 15 H 4.781218 5.211584 3.318818 5.007112 5.846718 16 H 4.834552 4.727653 2.414845 5.550681 5.903832 17 O 4.657793 5.968102 4.871919 3.838064 5.583298 18 S 5.264893 6.008541 4.284350 5.056485 6.305711 19 O 6.446330 7.186561 5.282348 6.081415 7.498812 11 12 13 14 15 11 C 0.000000 12 H 1.106692 0.000000 13 H 1.108701 1.803696 0.000000 14 C 2.865437 2.967966 3.952164 0.000000 15 H 3.078688 2.766152 4.179985 1.111616 0.000000 16 H 3.943893 4.066382 5.012018 1.105424 1.754397 17 O 1.432544 2.084708 1.995958 2.731511 3.207523 18 S 2.701695 2.979029 3.576772 1.843066 2.443576 19 O 3.442550 3.264598 4.284908 2.608823 2.625470 16 17 18 19 16 H 0.000000 17 O 3.651865 0.000000 18 S 2.419098 1.682708 0.000000 19 O 3.074320 2.577204 1.463433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137340 0.6916146 0.5691613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610737975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841370591E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030735 0.000032985 0.000087889 2 6 -0.000062573 0.000019094 -0.000077546 3 6 -0.000001969 -0.000021572 -0.000123588 4 6 -0.000009677 -0.000015371 -0.000053920 5 6 0.000016233 -0.000007608 0.000113471 6 6 -0.000030432 0.000028902 0.000185409 7 1 -0.000001209 0.000005259 0.000012050 8 1 -0.000008800 0.000006897 -0.000013175 9 1 0.000005452 -0.000005209 0.000015911 10 1 0.000013085 -0.000002341 0.000029670 11 6 0.000024677 -0.000029797 -0.000135735 12 1 0.000005089 0.000001025 -0.000015508 13 1 0.000002001 -0.000004310 -0.000013778 14 6 0.000016598 -0.000106250 -0.000201211 15 1 -0.000011456 -0.000027523 -0.000056112 16 1 -0.000005168 0.000035615 -0.000028681 17 8 -0.000009794 -0.000106612 -0.000217408 18 16 0.000348620 0.000007537 0.000183690 19 8 -0.000259941 0.000189279 0.000308574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348620 RMS 0.000101003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061145429 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72370 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995040 -1.057646 -0.167778 2 6 0 -1.707842 -1.556561 0.040125 3 6 0 -0.634577 -0.675205 0.248597 4 6 0 -0.866877 0.714716 0.234595 5 6 0 -2.160211 1.207005 0.022306 6 6 0 -3.223694 0.322924 -0.173077 7 1 0 -3.824318 -1.745998 -0.326167 8 1 0 -1.538604 -2.631608 0.045836 9 1 0 -2.338131 2.281704 0.005743 10 1 0 -4.229028 0.707932 -0.334289 11 6 0 0.303431 1.643662 0.392586 12 1 0 0.713581 1.639289 1.420488 13 1 0 0.079327 2.688655 0.097659 14 6 0 0.731753 -1.191460 0.502797 15 1 0 0.975599 -1.128642 1.585724 16 1 0 0.837402 -2.263518 0.254486 17 8 0 1.325215 1.264039 -0.537044 18 16 0 2.009353 -0.270446 -0.454163 19 8 0 3.163128 -0.250391 0.446248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427224 1.404332 0.000000 4 C 2.798616 2.429761 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400046 0.000000 6 C 1.399388 2.423990 2.806705 2.423691 1.396698 7 H 1.089320 2.156276 3.413415 3.887933 3.407479 8 H 2.155039 1.088302 2.164692 3.418294 3.888689 9 H 3.407770 3.889823 3.421167 2.161577 1.089453 10 H 2.160490 3.409471 3.895241 3.409946 2.157831 11 C 4.300114 3.796166 2.505541 1.502505 2.529290 12 H 4.852826 4.240537 2.923652 2.181519 3.224976 13 H 4.853552 4.606424 3.442092 2.193283 2.686354 14 C 3.789006 2.509779 1.482564 2.502210 3.787738 15 H 4.341173 3.126156 2.141537 2.935683 4.211037 16 H 4.039808 2.650284 2.165525 3.431449 4.591745 17 O 4.918454 4.181907 2.866825 2.387980 3.530484 18 S 5.074017 3.964335 2.765514 3.117312 4.449174 19 O 6.241132 5.059384 3.826500 4.149358 5.535492 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408330 2.479352 0.000000 9 H 2.157084 4.305960 4.978101 0.000000 10 H 1.088539 2.487092 4.305277 2.483519 0.000000 11 C 3.808534 5.389315 4.668111 2.744922 4.684776 12 H 4.446842 5.924821 5.020216 3.424493 5.326918 13 H 4.071845 5.923194 5.561078 2.453194 4.761488 14 C 4.289024 4.663956 2.727153 4.661987 5.377523 15 H 4.778544 5.203428 3.309287 5.010749 5.843595 16 H 4.833735 4.726163 2.413385 5.550218 5.902956 17 O 4.659478 5.968458 4.870039 3.840620 5.585694 18 S 5.274075 6.018751 4.291047 5.062173 6.315773 19 O 6.442340 7.187341 5.285528 6.072018 7.494771 11 12 13 14 15 11 C 0.000000 12 H 1.106718 0.000000 13 H 1.108700 1.803698 0.000000 14 C 2.869411 2.975841 3.955388 0.000000 15 H 3.092096 2.785211 4.193972 1.111818 0.000000 16 H 3.945916 4.075144 5.012314 1.105499 1.754776 17 O 1.432608 2.084907 1.996150 2.731839 3.217654 18 S 2.700178 2.973286 3.575722 1.842905 2.442599 19 O 3.430478 3.243503 4.274264 2.607756 2.618208 16 17 18 19 16 H 0.000000 17 O 3.648033 0.000000 18 S 2.418261 1.682129 0.000000 19 O 3.081957 2.576487 1.463673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163740 0.6910552 0.5687995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636083212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.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) = -0.788317303979E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021231 0.000027165 0.000077375 2 6 -0.000056247 0.000018544 -0.000064491 3 6 -0.000000922 -0.000018736 -0.000104832 4 6 -0.000011407 -0.000012228 -0.000048050 5 6 0.000018177 -0.000009566 0.000095350 6 6 -0.000022414 0.000023268 0.000158121 7 1 0.000000068 0.000004588 0.000010707 8 1 -0.000008081 0.000006718 -0.000011005 9 1 0.000005431 -0.000005279 0.000013369 10 1 0.000013968 -0.000003082 0.000025555 11 6 0.000019900 -0.000025141 -0.000116970 12 1 0.000003938 0.000001173 -0.000013508 13 1 0.000001694 -0.000004036 -0.000012054 14 6 0.000018554 -0.000093490 -0.000172023 15 1 -0.000011201 -0.000023887 -0.000056445 16 1 -0.000004654 0.000038807 -0.000023384 17 8 -0.000002284 -0.000090990 -0.000180931 18 16 0.000303430 0.000007883 0.000177579 19 8 -0.000246718 0.000158288 0.000245636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303430 RMS 0.000087504 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 = 0.073283086 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99301 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998275 -1.055783 -0.162309 2 6 0 -1.710206 -1.556268 0.035749 3 6 0 -0.634609 -0.676656 0.240648 4 6 0 -0.865769 0.713392 0.231347 5 6 0 -2.160183 1.207358 0.028992 6 6 0 -3.225847 0.324997 -0.161591 7 1 0 -3.829117 -1.742969 -0.317485 8 1 0 -1.541958 -2.631495 0.037018 9 1 0 -2.337164 2.282275 0.016677 10 1 0 -4.231941 0.711373 -0.314504 11 6 0 0.305150 1.642363 0.384175 12 1 0 0.717786 1.640606 1.411125 13 1 0 0.080424 2.686625 0.087133 14 6 0 0.731198 -1.197438 0.489226 15 1 0 0.972841 -1.147981 1.573544 16 1 0 0.834652 -2.266776 0.228247 17 8 0 1.324482 1.259954 -0.547087 18 16 0 2.015499 -0.270154 -0.452250 19 8 0 3.156338 -0.241767 0.464655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423886 1.396611 7 H 1.089312 2.156250 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164751 3.418080 3.888324 9 H 3.407600 3.889454 3.421130 2.161592 1.089459 10 H 2.160540 3.409401 3.895590 3.410143 2.157817 11 C 4.300146 3.796617 2.506311 1.502462 2.528488 12 H 4.853382 4.243443 2.927233 2.181570 3.221910 13 H 4.852446 4.605556 3.441875 2.193109 2.685504 14 C 3.788606 2.508955 1.482711 2.503613 3.788792 15 H 4.334910 3.119335 2.140713 2.940525 4.212968 16 H 4.038609 2.649184 2.165031 3.431157 4.591115 17 O 4.919037 4.180925 2.865139 2.387862 3.532353 18 S 5.083229 3.971538 2.769192 3.120316 4.455441 19 O 6.239790 5.059163 3.822380 4.140545 5.527673 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479162 0.000000 9 H 2.156960 4.305831 4.977741 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 C 3.808051 5.389337 4.668853 2.743422 4.684025 12 H 4.444829 5.925453 5.024486 3.418910 5.323633 13 H 4.070698 5.921953 5.560310 2.452181 4.760192 14 C 4.289473 4.663138 2.725482 4.663320 5.377945 15 H 4.775912 5.195074 3.299385 5.014641 5.840520 16 H 4.832898 4.724715 2.412025 5.549688 5.902060 17 O 4.661357 5.969074 4.868371 3.843256 5.588280 18 S 5.283029 6.028838 4.297769 5.067589 6.325573 19 O 6.437833 7.187623 5.288446 6.062181 7.490143 11 12 13 14 15 11 C 0.000000 12 H 1.106751 0.000000 13 H 1.108702 1.803703 0.000000 14 C 2.873503 2.984052 3.958678 0.000000 15 H 3.105870 2.804933 4.208329 1.112017 0.000000 16 H 3.947917 4.084175 5.012480 1.105575 1.755170 17 O 1.432663 2.085082 1.996323 2.732161 3.227829 18 S 2.698633 2.967697 3.574632 1.842732 2.441631 19 O 3.418435 3.222681 4.263714 2.606763 2.611230 16 17 18 19 16 H 0.000000 17 O 3.644022 0.000000 18 S 2.417432 1.681585 0.000000 19 O 3.089786 2.575750 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186885 0.6905410 0.5684722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668123881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo IRC PM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717900001E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-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 -0.000012269 0.000021625 0.000066517 2 6 -0.000050068 0.000018022 -0.000052209 3 6 0.000000034 -0.000016080 -0.000086339 4 6 -0.000013335 -0.000009128 -0.000041809 5 6 0.000019484 -0.000011246 0.000078075 6 6 -0.000015194 0.000018099 0.000131397 7 1 0.000001302 0.000003959 0.000009299 8 1 -0.000007356 0.000006518 -0.000008963 9 1 0.000005340 -0.000005305 0.000010942 10 1 0.000014729 -0.000003750 0.000021549 11 6 0.000015355 -0.000020862 -0.000098266 12 1 0.000002881 0.000001228 -0.000011575 13 1 0.000001424 -0.000003792 -0.000010270 14 6 0.000020418 -0.000080946 -0.000142678 15 1 -0.000010969 -0.000020140 -0.000056848 16 1 -0.000004158 0.000042054 -0.000017914 17 8 0.000003798 -0.000076187 -0.000146493 18 16 0.000259992 0.000007512 0.000170735 19 8 -0.000231409 0.000128419 0.000184850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259992 RMS 0.000074690 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 = 0.089868632 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26231 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 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 -14.26231 2 -0.07510 -13.99301 3 -0.07506 -13.72370 4 -0.07500 -13.45439 5 -0.07494 -13.18509 6 -0.07487 -12.91578 7 -0.07479 -12.64647 8 -0.07470 -12.37717 9 -0.07460 -12.10786 10 -0.07450 -11.83855 11 -0.07439 -11.56925 12 -0.07427 -11.29994 13 -0.07414 -11.03064 14 -0.07400 -10.76134 15 -0.07385 -10.49204 16 -0.07370 -10.22275 17 -0.07353 -9.95346 18 -0.07336 -9.68418 19 -0.07318 -9.41491 20 -0.07299 -9.14565 21 -0.07278 -8.87639 22 -0.07257 -8.60715 23 -0.07234 -8.33791 24 -0.07210 -8.06869 25 -0.07184 -7.79949 26 -0.07156 -7.53031 27 -0.07126 -7.26119 28 -0.07093 -6.99215 29 -0.07056 -6.72320 30 -0.07015 -6.45433 31 -0.06967 -6.18548 32 -0.06912 -5.91659 33 -0.06846 -5.64765 34 -0.06768 -5.37869 35 -0.06675 -5.10984 36 -0.06564 -4.84125 37 -0.06428 -4.57296 38 -0.06255 -4.30471 39 -0.06033 -4.03650 40 -0.05744 -3.76841 41 -0.05370 -3.49990 42 -0.04902 -3.23095 43 -0.04351 -2.96179 44 -0.03738 -2.69255 45 -0.03095 -2.42327 46 -0.02450 -2.15399 47 -0.01838 -1.88470 48 -0.01290 -1.61542 49 -0.00832 -1.34614 50 -0.00481 -1.07687 51 -0.00239 -0.80762 52 -0.00092 -0.53839 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26923 56 -0.00050 0.53844 57 -0.00098 0.80768 58 -0.00151 1.07694 59 -0.00207 1.34621 60 -0.00262 1.61548 61 -0.00315 1.88475 62 -0.00365 2.15403 63 -0.00411 2.42331 64 -0.00454 2.69259 65 -0.00494 2.96187 66 -0.00531 3.23116 67 -0.00564 3.50045 68 -0.00595 3.76975 69 -0.00623 4.03904 70 -0.00649 4.30834 71 -0.00673 4.57764 72 -0.00695 4.84694 73 -0.00715 5.11624 74 -0.00734 5.38555 75 -0.00752 5.65485 76 -0.00768 5.92416 77 -0.00784 6.19346 78 -0.00798 6.46277 79 -0.00811 6.73208 80 -0.00823 7.00139 81 -0.00835 7.27069 82 -0.00846 7.54000 83 -0.00856 7.80930 84 -0.00865 8.07860 85 -0.00874 8.34789 86 -0.00882 8.61718 87 -0.00890 8.88647 88 -0.00897 9.15575 89 -0.00904 9.42504 90 -0.00910 9.69432 91 -0.00917 9.96360 92 -0.00922 10.23289 93 -0.00928 10.50217 94 -0.00933 10.77146 95 -0.00938 11.04075 96 -0.00943 11.31004 97 -0.00948 11.57932 98 -0.00952 11.84861 99 -0.00956 12.11789 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998275 -1.055783 -0.162309 2 6 0 -1.710206 -1.556268 0.035749 3 6 0 -0.634609 -0.676656 0.240648 4 6 0 -0.865769 0.713392 0.231347 5 6 0 -2.160183 1.207358 0.028992 6 6 0 -3.225847 0.324997 -0.161591 7 1 0 -3.829117 -1.742969 -0.317485 8 1 0 -1.541958 -2.631495 0.037018 9 1 0 -2.337164 2.282275 0.016677 10 1 0 -4.231941 0.711373 -0.314504 11 6 0 0.305150 1.642363 0.384175 12 1 0 0.717786 1.640606 1.411125 13 1 0 0.080424 2.686625 0.087133 14 6 0 0.731198 -1.197438 0.489226 15 1 0 0.972841 -1.147981 1.573544 16 1 0 0.834652 -2.266776 0.228247 17 8 0 1.324482 1.259954 -0.547087 18 16 0 2.015499 -0.270154 -0.452250 19 8 0 3.156338 -0.241767 0.464655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423886 1.396611 7 H 1.089312 2.156250 3.413710 3.887976 3.407318 8 H 2.154869 1.088312 2.164751 3.418080 3.888324 9 H 3.407600 3.889454 3.421130 2.161592 1.089459 10 H 2.160540 3.409401 3.895590 3.410143 2.157817 11 C 4.300146 3.796617 2.506311 1.502462 2.528488 12 H 4.853382 4.243443 2.927233 2.181570 3.221910 13 H 4.852446 4.605556 3.441875 2.193109 2.685504 14 C 3.788606 2.508955 1.482711 2.503613 3.788792 15 H 4.334910 3.119335 2.140713 2.940525 4.212968 16 H 4.038609 2.649184 2.165031 3.431157 4.591115 17 O 4.919037 4.180925 2.865139 2.387862 3.532353 18 S 5.083229 3.971538 2.769192 3.120316 4.455441 19 O 6.239790 5.059163 3.822380 4.140545 5.527673 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479162 0.000000 9 H 2.156960 4.305831 4.977741 0.000000 10 H 1.088528 2.487181 4.305153 2.483465 0.000000 11 C 3.808051 5.389337 4.668853 2.743422 4.684025 12 H 4.444829 5.925453 5.024486 3.418910 5.323633 13 H 4.070698 5.921953 5.560310 2.452181 4.760192 14 C 4.289473 4.663138 2.725482 4.663320 5.377945 15 H 4.775912 5.195074 3.299385 5.014641 5.840520 16 H 4.832898 4.724715 2.412025 5.549688 5.902060 17 O 4.661357 5.969074 4.868371 3.843256 5.588280 18 S 5.283029 6.028838 4.297769 5.067589 6.325573 19 O 6.437833 7.187623 5.288446 6.062181 7.490143 11 12 13 14 15 11 C 0.000000 12 H 1.106751 0.000000 13 H 1.108702 1.803703 0.000000 14 C 2.873503 2.984052 3.958678 0.000000 15 H 3.105870 2.804933 4.208329 1.112017 0.000000 16 H 3.947917 4.084175 5.012480 1.105575 1.755170 17 O 1.432663 2.085082 1.996323 2.732161 3.227829 18 S 2.698633 2.967697 3.574632 1.842732 2.441631 19 O 3.418435 3.222681 4.263714 2.606763 2.611230 16 17 18 19 16 H 0.000000 17 O 3.644022 0.000000 18 S 2.417432 1.681585 0.000000 19 O 3.089786 2.575750 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186885 0.6905410 0.5684722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018033 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.845718 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.792089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810690 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562140 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779399 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.699624 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092991 4 C -0.102340 5 C -0.123439 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151021 11 C -0.018033 12 H 0.136403 13 H 0.154282 14 C -0.611403 15 H 0.207911 16 H 0.189310 17 O -0.562140 18 S 1.220601 19 O -0.699624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092991 4 C -0.102340 5 C 0.025675 6 C -0.016060 11 C 0.272652 14 C -0.214182 17 O -0.562140 18 S 1.220601 19 O -0.699624 APT charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092991 4 C -0.102340 5 C -0.123439 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151021 11 C -0.018033 12 H 0.136403 13 H 0.154282 14 C -0.611403 15 H 0.207911 16 H 0.189310 17 O -0.562140 18 S 1.220601 19 O -0.699624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092991 4 C -0.102340 5 C 0.025675 6 C -0.016060 11 C 0.272652 14 C -0.214182 17 O -0.562140 18 S 1.220601 19 O -0.699624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9985 Z= -0.6143 Tot= 4.2114 N-N= 3.410668123881D+02 E-N=-6.103378815894D+02 KE=-3.436847820501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.619 95.101 11.355 -2.420 30.589 This type of calculation cannot be archived. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 7 minutes 29.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 14:55:27 2017.