Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10324. 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-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_ frzoptPM6_opt+freqPM6_IRCPM6att3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=600,recorrect=never,calcall,phase=(17,19)) pm 6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=600,44=3,57=2,71=1,101=17,102=19,131=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=10,22=1,26=1,42=600,44=3,71=1,101=17,102=19,131=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=10,22=1,26=1,42=600,44=3,71=1,101=17,102=19,131=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; ------------------------------------------- ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.20491 0.82211 1.13155 H -0.62228 1.76279 1.4959 C -0.57164 -0.3754 1.72993 H -1.30552 -0.38717 2.53843 C -0.12155 -1.59843 1.18634 H -0.51535 -2.53874 1.55907 C 0.67948 -1.554 0.05302 H 0.88414 -2.4534 -0.53063 C 1.55995 -0.37656 -0.17972 C 1.05193 0.91383 0.35959 C 1.67658 2.08657 0.17564 H 1.31529 3.02153 0.57585 H 2.59764 2.19386 -0.37667 C 2.73076 -0.51437 -0.81649 H 3.41777 0.30299 -0.9864 H 3.08713 -1.45541 -1.21102 S -1.52798 0.35329 -0.7868 O -2.88911 0.4677 -0.36465 O -0.78252 -0.85747 -1.16582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 600 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.204911 0.822106 1.131553 2 1 0 -0.622283 1.762791 1.495900 3 6 0 -0.571635 -0.375399 1.729934 4 1 0 -1.305519 -0.387167 2.538433 5 6 0 -0.121551 -1.598432 1.186341 6 1 0 -0.515354 -2.538735 1.559067 7 6 0 0.679475 -1.554001 0.053019 8 1 0 0.884144 -2.453402 -0.530632 9 6 0 1.559954 -0.376563 -0.179715 10 6 0 1.051933 0.913831 0.359586 11 6 0 1.676584 2.086569 0.175639 12 1 0 1.315287 3.021531 0.575847 13 1 0 2.597635 2.193864 -0.376667 14 6 0 2.730755 -0.514374 -0.816489 15 1 0 3.417772 0.302988 -0.986396 16 1 0 3.087133 -1.455405 -1.211016 17 16 0 -1.527976 0.353291 -0.786798 18 8 0 -2.889105 0.467696 -0.364655 19 8 0 -0.782524 -0.857474 -1.165820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091713 0.000000 3 C 1.388007 2.151556 0.000000 4 H 2.157079 2.485157 1.091968 0.000000 5 C 2.422593 3.412386 1.412048 2.167278 0.000000 6 H 3.402116 4.303318 2.170803 2.492542 1.085438 7 C 2.755224 3.844163 2.401338 3.388065 1.388537 8 H 3.831169 4.914513 3.398168 4.299199 2.165731 9 C 2.504192 3.485209 2.861893 3.949605 2.487274 10 C 1.477837 2.194298 2.485144 3.463748 2.893450 11 C 2.460216 2.670714 3.678533 4.538183 4.223037 12 H 2.730802 2.486986 4.053582 4.726478 4.876604 13 H 3.465647 3.749694 4.591639 5.513088 4.921227 14 C 3.768180 4.666421 4.172453 5.250066 3.649953 15 H 4.228359 4.961337 4.873810 5.933819 4.567602 16 H 4.638129 5.607490 4.816864 5.873235 4.007921 17 S 2.377048 2.831551 2.789178 3.413931 3.111355 18 O 3.093403 3.205841 3.235549 3.415619 3.786004 19 O 2.903885 3.738478 2.943172 3.770438 2.553148 6 7 8 9 10 6 H 0.000000 7 C 2.159976 0.000000 8 H 2.516489 1.091540 0.000000 9 C 3.464860 1.488546 2.212040 0.000000 10 C 3.976852 2.514538 3.486961 1.487968 0.000000 11 C 5.302066 3.776640 4.662415 2.491365 1.341395 12 H 5.935868 4.648989 5.602238 3.489667 2.135070 13 H 5.986256 4.232075 4.955486 2.778969 2.137697 14 C 4.503169 2.458581 2.692864 1.339869 2.498272 15 H 5.479439 3.468006 3.771562 2.136355 2.789622 16 H 4.671710 2.721089 2.512386 2.135359 3.496013 17 S 3.859054 3.035769 3.709646 3.230565 2.878252 18 O 4.286494 4.122678 4.774701 4.532230 4.031792 19 O 3.212946 2.026859 2.393373 2.586674 2.971467 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976659 4.055216 2.746947 0.000000 15 H 2.750131 3.775119 2.149373 1.081176 0.000000 16 H 4.056851 5.135686 3.775303 1.080831 1.803253 17 S 3.768255 4.130430 4.536142 4.346322 4.950030 18 O 4.874237 5.008346 5.751880 5.722888 6.339589 19 O 4.063756 4.741402 4.621569 3.547236 4.361348 16 17 18 19 16 H 0.000000 17 S 4.974995 0.000000 18 O 6.334830 1.429673 0.000000 19 O 3.915841 1.471499 2.614503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5635744 0.8996731 0.8227126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4011439068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.697725903188E-02 A.U. after 21 cycles NFock= 20 Conv=0.40D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.08D-04 Max=4.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.74D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.48D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=8.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.16D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.59D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=4.27D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16766 -1.10587 -1.07030 -1.01779 -0.99286 Alpha occ. eigenvalues -- -0.90101 -0.84877 -0.77292 -0.74567 -0.72015 Alpha occ. eigenvalues -- -0.63502 -0.61077 -0.60239 -0.57783 -0.54650 Alpha occ. eigenvalues -- -0.54151 -0.52683 -0.52156 -0.51477 -0.49449 Alpha occ. eigenvalues -- -0.47498 -0.45541 -0.44048 -0.43629 -0.42672 Alpha occ. eigenvalues -- -0.40557 -0.37748 -0.35071 -0.31419 Alpha virt. eigenvalues -- -0.03485 -0.01597 0.01625 0.02467 0.04510 Alpha virt. eigenvalues -- 0.08102 0.09576 0.13250 0.13572 0.14992 Alpha virt. eigenvalues -- 0.16387 0.17093 0.18593 0.19368 0.20329 Alpha virt. eigenvalues -- 0.20847 0.20989 0.21153 0.21631 0.21996 Alpha virt. eigenvalues -- 0.22212 0.22598 0.23383 0.27030 0.28108 Alpha virt. eigenvalues -- 0.28638 0.29142 0.32339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332123 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012583 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.328535 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829905 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.903173 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854705 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.004040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.397821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839213 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838350 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839856 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841811 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.814179 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621117 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 S 0.000000 18 O 0.000000 19 O 6.628199 Mulliken charges: 1 1 C -0.332123 2 H 0.167631 3 C -0.012583 4 H 0.146479 5 C -0.328535 6 H 0.170095 7 C 0.096827 8 H 0.145295 9 C -0.004040 10 C 0.099483 11 C -0.397821 12 H 0.160787 13 H 0.161650 14 C -0.327984 15 H 0.160144 16 H 0.158189 17 S 1.185821 18 O -0.621117 19 O -0.628199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164491 3 C 0.133896 5 C -0.158439 7 C 0.242122 9 C -0.004040 10 C 0.099483 11 C -0.075385 14 C -0.009651 17 S 1.185821 18 O -0.621117 19 O -0.628199 APT charges: 1 1 C -0.332123 2 H 0.167631 3 C -0.012583 4 H 0.146479 5 C -0.328535 6 H 0.170095 7 C 0.096827 8 H 0.145295 9 C -0.004040 10 C 0.099483 11 C -0.397821 12 H 0.160787 13 H 0.161650 14 C -0.327984 15 H 0.160144 16 H 0.158189 17 S 1.185821 18 O -0.621117 19 O -0.628199 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.164491 3 C 0.133896 5 C -0.158439 7 C 0.242122 9 C -0.004040 10 C 0.099483 11 C -0.075385 14 C -0.009651 17 S 1.185821 18 O -0.621117 19 O -0.628199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4298 Y= 0.4711 Z= 0.1216 Tot= 2.4780 N-N= 3.454011439068D+02 E-N=-6.191713754812D+02 KE=-3.442389763251D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.491 -14.749 98.117 -24.430 3.828 63.835 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479529 -0.004717424 0.008413378 2 1 -0.000258251 -0.000354299 -0.000948588 3 6 -0.001029709 0.013248134 -0.001761399 4 1 -0.000165466 -0.000034521 -0.000257843 5 6 0.007196413 -0.005228965 -0.011011995 6 1 -0.000459167 -0.000067457 -0.000357914 7 6 0.001924724 -0.002542134 0.012182294 8 1 -0.001109177 0.001118172 -0.000477963 9 6 -0.006099534 -0.000790622 -0.001988716 10 6 -0.003920658 -0.001548365 -0.002224091 11 6 -0.000183115 0.000167975 0.000089831 12 1 -0.000070224 0.000029782 -0.000097746 13 1 0.000115069 -0.000047583 0.000145241 14 6 0.000067880 -0.000160687 -0.000241550 15 1 0.000091702 -0.000054047 0.000235746 16 1 -0.000043945 -0.000002302 -0.000072290 17 16 0.005845958 -0.010059237 -0.002434717 18 8 0.003346360 0.000128013 0.000357216 19 8 -0.005728389 0.010915568 0.000451106 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248134 RMS 0.004200543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 19 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2927 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 -0.114384 0.831486 1.133085 2 1 0 -0.528727 1.770872 1.504146 3 6 0 -0.470524 -0.368721 1.746064 4 1 0 -1.195670 -0.374813 2.562571 5 6 0 -0.023396 -1.586322 1.204562 6 1 0 -0.403327 -2.530264 1.581674 7 6 0 0.763019 -1.536535 0.052796 8 1 0 0.967173 -2.437618 -0.528908 9 6 0 1.658307 -0.365343 -0.166073 10 6 0 1.150842 0.924747 0.374414 11 6 0 1.778000 2.096556 0.193901 12 1 0 1.416158 3.031649 0.593193 13 1 0 2.701570 2.203086 -0.354128 14 6 0 2.831146 -0.506227 -0.797872 15 1 0 3.522590 0.309192 -0.960621 16 1 0 3.185524 -1.446992 -1.194859 17 16 0 -1.420370 0.364606 -0.763686 18 8 0 -2.784798 0.474779 -0.346305 19 8 0 -0.666604 -0.853782 -1.135544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091702 0.000000 3 C 1.393943 2.154012 0.000000 4 H 2.160503 2.483756 1.092043 0.000000 5 C 2.420576 3.408206 1.405597 2.164757 0.000000 6 H 3.403834 4.303662 2.168826 2.497185 1.085166 7 C 2.746704 3.835879 2.398453 3.388958 1.395526 8 H 3.823484 4.907384 3.394526 4.300035 2.170449 9 C 2.502527 3.483699 2.861503 3.948515 2.489489 10 C 1.478200 2.193895 2.486626 3.461649 2.893692 11 C 2.462434 2.672789 3.680035 4.534422 4.222565 12 H 2.734000 2.490376 4.056007 4.722720 4.875628 13 H 3.467373 3.751640 4.592077 5.508283 4.920830 14 C 3.767521 4.666177 4.170317 5.246437 3.650309 15 H 4.228945 4.962334 4.871414 5.928130 4.566729 16 H 4.636828 5.606687 4.814393 5.870495 4.009214 17 S 2.349748 2.813481 2.781873 3.414852 3.103491 18 O 3.073588 3.192786 3.231928 3.421797 3.778712 19 O 2.879540 3.725022 2.928719 3.766348 2.535040 6 7 8 9 10 6 H 0.000000 7 C 2.164562 0.000000 8 H 2.518216 1.091792 0.000000 9 C 3.462923 1.490347 2.214417 0.000000 10 C 3.976181 2.512320 3.486435 1.487944 0.000000 11 C 5.300147 3.774844 4.662471 2.490955 1.341286 12 H 5.934854 4.646173 5.601213 3.489223 2.134782 13 H 5.982667 4.231823 4.957299 2.778595 2.137681 14 C 4.496752 2.462178 2.697594 1.339616 2.499072 15 H 5.471617 3.471160 3.776440 2.135850 2.790415 16 H 4.665026 2.726387 2.519109 2.135593 3.496812 17 S 3.862041 3.008017 3.688894 3.219972 2.867082 18 O 4.291711 4.097764 4.753177 4.525424 4.026309 19 O 3.203620 1.980435 2.354946 2.565864 2.957406 11 12 13 14 15 11 C 0.000000 12 H 1.079242 0.000000 13 H 1.079197 1.798949 0.000000 14 C 2.977786 4.056331 2.748467 0.000000 15 H 2.751579 3.776661 2.151452 1.081429 0.000000 16 H 4.057895 5.136732 3.776786 1.080843 1.803514 17 S 3.761142 4.123122 4.531902 4.339920 4.947192 18 O 4.872484 5.006822 5.752159 5.718838 6.339397 19 O 4.055614 4.735294 4.615154 3.531157 4.351144 16 17 18 19 16 H 0.000000 17 S 4.968104 0.000000 18 O 6.329138 1.431086 0.000000 19 O 3.897987 1.480173 2.621969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5697704 0.9045011 0.8254841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7839182294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.191645 0.018493 0.032282 Rot= 1.000000 -0.000024 -0.000011 0.000017 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) = 0.775825415911E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=8.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.03D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=4.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.64D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.37D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.70D-09 Max=4.84D-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 -0.000840568 -0.004539674 0.006246610 2 1 -0.000297765 -0.000374278 -0.000990988 3 6 -0.001102196 0.012323356 -0.001779211 4 1 -0.000027720 0.000001343 -0.000206004 5 6 0.006482684 -0.004776683 -0.010416092 6 1 -0.000298936 -0.000039274 -0.000311523 7 6 -0.000360715 -0.001391928 0.009574380 8 1 -0.001210569 0.001125358 -0.000577222 9 6 -0.006280978 -0.000676398 -0.002301289 10 6 -0.004151596 -0.001410939 -0.002374922 11 6 -0.000188077 0.000162211 0.000231648 12 1 -0.000073611 0.000030783 -0.000091201 13 1 0.000128679 -0.000052924 0.000192994 14 6 -0.000075504 -0.000327635 -0.000047842 15 1 0.000105122 -0.000098629 0.000310612 16 1 -0.000068923 -0.000011101 -0.000074380 17 16 0.007475231 -0.009029748 -0.000396991 18 8 0.003738110 -0.000240166 0.000579167 19 8 -0.002952668 0.009326325 0.002432254 ------------------------------------------------------------------- Cartesian Forces: Max 0.012323356 RMS 0.003774837 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 = 0.000023495 at pt -1 Maximum DWI gradient std dev = 0.047177578 at pt -1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14636 NET REACTION COORDINATE UP TO THIS POINT = 0.14636 # 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 -0.099343 0.832966 1.165212 2 1 0 -0.531165 1.777802 1.501268 3 6 0 -0.472230 -0.353348 1.744116 4 1 0 -1.215112 -0.381027 2.544208 5 6 0 -0.014814 -1.591893 1.193104 6 1 0 -0.431657 -2.524301 1.564198 7 6 0 0.793456 -1.553285 0.087872 8 1 0 0.974815 -2.438438 -0.523654 9 6 0 1.649755 -0.367411 -0.170617 10 6 0 1.143277 0.922944 0.368666 11 6 0 1.774574 2.094215 0.193368 12 1 0 1.415732 3.029644 0.594824 13 1 0 2.698689 2.199264 -0.354913 14 6 0 2.827041 -0.505242 -0.798179 15 1 0 3.516263 0.310740 -0.963000 16 1 0 3.185144 -1.446630 -1.190122 17 16 0 -1.421742 0.355922 -0.770527 18 8 0 -2.778478 0.477505 -0.346189 19 8 0 -0.688405 -0.831248 -1.152088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091842 0.000000 3 C 1.371683 2.145751 0.000000 4 H 2.149499 2.493201 1.092148 0.000000 5 C 2.426492 3.422926 1.430677 2.175406 0.000000 6 H 3.397185 4.303714 2.178774 2.483515 1.086671 7 C 2.766215 3.853368 2.405193 3.382620 1.369791 8 H 3.835122 4.913752 3.403574 4.294239 2.154822 9 C 2.506928 3.486194 2.858185 3.946888 2.475860 10 C 1.478745 2.194840 2.476014 3.463426 2.888819 11 C 2.459024 2.669672 3.666540 4.537785 4.217674 12 H 2.728770 2.485790 4.041027 4.728013 4.874731 13 H 3.465045 3.748999 4.580008 5.511864 4.912467 14 C 3.769540 4.666614 4.167916 5.246521 3.636229 15 H 4.227838 4.960499 4.865960 5.930005 4.553823 16 H 4.640260 5.608163 4.814707 5.868814 3.992568 17 S 2.392361 2.824167 2.779940 3.401949 3.103107 18 O 3.096522 3.186579 3.221564 3.396408 3.780168 19 O 2.913156 3.724535 2.943317 3.760681 2.555822 6 7 8 9 10 6 H 0.000000 7 C 2.150189 0.000000 8 H 2.518860 1.091032 0.000000 9 C 3.463241 1.485383 2.206657 0.000000 10 C 3.974067 2.516531 3.481881 1.487400 0.000000 11 C 5.298804 3.778621 4.658184 2.491519 1.342066 12 H 5.932861 4.652683 5.598688 3.490078 2.136250 13 H 5.982819 4.231737 4.950605 2.778857 2.138192 14 C 4.502948 2.453355 2.691348 1.341206 2.497259 15 H 5.478162 3.463033 3.769610 2.138132 2.789120 16 H 4.672141 2.713819 2.512651 2.135772 3.494842 17 S 3.837563 3.047790 3.689563 3.212040 2.863319 18 O 4.262392 4.131734 4.756198 4.511536 4.011184 19 O 3.211005 2.062704 2.396724 2.577872 2.957184 11 12 13 14 15 11 C 0.000000 12 H 1.079334 0.000000 13 H 1.079646 1.799309 0.000000 14 C 2.974564 4.053106 2.743594 0.000000 15 H 2.747990 3.772464 2.145861 1.080749 0.000000 16 H 4.054792 5.133603 3.771837 1.080772 1.802658 17 S 3.763933 4.130887 4.533056 4.335266 4.941961 18 O 4.861600 4.999031 5.741419 5.708935 6.327087 19 O 4.053992 4.731340 4.614314 3.548224 4.361091 16 17 18 19 16 H 0.000000 17 S 4.964741 0.000000 18 O 6.322919 1.426737 0.000000 19 O 3.922310 1.446633 2.594362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5655009 0.9030040 0.8260457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7317257119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= -0.000554 0.000029 -0.000349 Rot= 1.000000 -0.000033 0.000112 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) = 0.534615397316E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.20D-05 Max=3.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.34D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.56D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.25D-08 Max=9.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.07D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=3.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003590309 0.002882947 0.005110519 2 1 0.000311195 -0.000047475 0.000308942 3 6 -0.000987756 -0.000404900 0.000809500 4 1 -0.000152628 -0.000075154 -0.000416037 5 6 -0.000910957 -0.000497975 0.001176748 6 1 -0.000299042 0.000325436 -0.000309766 7 6 0.007346096 -0.003292587 0.003883894 8 1 0.000648523 -0.000195020 0.000638858 9 6 -0.000921421 -0.000599015 -0.000413662 10 6 -0.001389344 -0.000189807 -0.000668479 11 6 -0.000928710 -0.000506615 -0.000361385 12 1 0.000022997 -0.000062841 0.000105693 13 1 -0.000142258 -0.000037838 -0.000138632 14 6 -0.001113375 0.000346774 -0.000280330 15 1 -0.000202467 0.000072627 -0.000224899 16 1 0.000026486 -0.000000699 0.000175364 17 16 -0.003266144 -0.000475749 -0.002808925 18 8 0.001342329 0.001128015 0.000532362 19 8 -0.002973832 0.001629875 -0.007119763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346096 RMS 0.001982468 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 = 0.000052421 at pt 31 Maximum DWI gradient std dev = 0.111016162 at pt 29 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 0.42932 # 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 -0.089354 0.836349 1.182526 2 1 0 -0.520182 1.781359 1.517518 3 6 0 -0.474429 -0.350971 1.745194 4 1 0 -1.225167 -0.383045 2.537154 5 6 0 -0.014933 -1.593372 1.192888 6 1 0 -0.444478 -2.521969 1.558505 7 6 0 0.812097 -1.562783 0.104871 8 1 0 1.000512 -2.449994 -0.500482 9 6 0 1.648113 -0.368887 -0.170154 10 6 0 1.140633 0.921980 0.367903 11 6 0 1.771879 2.093093 0.191294 12 1 0 1.416739 3.027830 0.597825 13 1 0 2.692291 2.198648 -0.363244 14 6 0 2.824461 -0.503519 -0.800219 15 1 0 3.507816 0.315147 -0.974778 16 1 0 3.187271 -1.446136 -1.184945 17 16 0 -1.424849 0.354669 -0.774875 18 8 0 -2.777019 0.480645 -0.344173 19 8 0 -0.696353 -0.826263 -1.169418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091273 0.000000 3 C 1.369163 2.144939 0.000000 4 H 2.147559 2.494255 1.091713 0.000000 5 C 2.430883 3.427750 1.435178 2.176375 0.000000 6 H 3.397907 4.304189 2.179215 2.478350 1.086498 7 C 2.780250 3.867018 2.411285 3.385000 1.367003 8 H 3.849725 4.928407 3.409459 4.295715 2.152309 9 C 2.510205 3.489026 2.859032 3.947842 2.474463 10 C 1.477773 2.195098 2.475027 3.464932 2.888412 11 C 2.454819 2.666382 3.665236 4.540552 4.217335 12 H 2.722642 2.480159 4.038473 4.730194 4.874350 13 H 3.461620 3.745848 4.579758 5.515789 4.912232 14 C 3.770523 4.666821 4.169541 5.249006 3.636264 15 H 4.226730 4.958436 4.868288 5.934835 4.555324 16 H 4.642298 5.609389 4.815926 5.869735 3.991225 17 S 2.418053 2.847619 2.784236 3.399064 3.107221 18 O 3.111411 3.201728 3.218534 3.384709 3.780638 19 O 2.943530 3.748380 2.961438 3.770247 2.575516 6 7 8 9 10 6 H 0.000000 7 C 2.147574 0.000000 8 H 2.516468 1.090457 0.000000 9 C 3.464529 1.483222 2.204430 0.000000 10 C 3.973775 2.520152 3.484815 1.487742 0.000000 11 C 5.299085 3.780751 4.659743 2.491447 1.342076 12 H 5.931888 4.656428 5.602328 3.490130 2.136283 13 H 5.984702 4.231149 4.948820 2.778457 2.138247 14 C 4.508180 2.447619 2.684288 1.341232 2.496364 15 H 5.485196 3.458202 3.762650 2.138648 2.788295 16 H 4.676915 2.705306 2.501626 2.135245 3.494000 17 S 3.831558 3.074817 3.718038 3.214392 2.865219 18 O 4.251661 4.154394 4.783600 4.509300 4.006224 19 O 3.221867 2.107533 2.441994 2.589256 2.965506 11 12 13 14 15 11 C 0.000000 12 H 1.079410 0.000000 13 H 1.079727 1.799508 0.000000 14 C 2.972107 4.050510 2.740460 0.000000 15 H 2.744867 3.768863 2.141642 1.080582 0.000000 16 H 4.052593 5.131220 3.768905 1.080820 1.802508 17 S 3.764926 4.135785 4.529960 4.335178 4.936872 18 O 4.855841 4.996311 5.732822 5.705536 6.318561 19 O 4.057875 4.737335 4.613341 3.554801 4.360704 16 17 18 19 16 H 0.000000 17 S 4.968169 0.000000 18 O 6.323934 1.424690 0.000000 19 O 3.932813 1.442557 2.591951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5576879 0.9002790 0.8251619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4100454761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000022 -0.000062 0.000153 Rot= 1.000000 0.000048 0.000011 -0.000018 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) = 0.413655580132E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.01D-05 Max=3.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.88D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.54D-08 Max=8.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.63D-08 Max=1.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003218317 0.000573082 0.005368132 2 1 0.000304273 0.000072547 0.000426043 3 6 -0.000521905 0.000705119 0.000263400 4 1 -0.000225387 -0.000053448 -0.000202688 5 6 0.000169150 -0.000443949 -0.000119982 6 1 -0.000289579 0.000097687 -0.000150202 7 6 0.005602146 -0.002744357 0.005727234 8 1 0.000684263 -0.000282583 0.000638909 9 6 -0.000050020 -0.000561558 0.000585621 10 6 -0.000369613 -0.000351509 0.000197037 11 6 -0.000731667 -0.000232015 -0.000734941 12 1 0.000024311 -0.000041689 0.000043183 13 1 -0.000180687 0.000000763 -0.000235335 14 6 -0.000595022 0.000618815 -0.000763066 15 1 -0.000235616 0.000102251 -0.000335079 16 1 0.000063135 0.000045050 0.000104921 17 16 -0.002939581 -0.001333147 -0.004260159 18 8 0.000276622 0.001312121 0.000678331 19 8 -0.004203140 0.002516821 -0.007231360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007231360 RMS 0.001984854 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 = 0.000003141 at pt 32 Maximum DWI gradient std dev = 0.021588282 at pt 23 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29159 NET REACTION COORDINATE UP TO THIS POINT = 0.72090 # 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 -0.079222 0.837610 1.198888 2 1 0 -0.508520 1.783519 1.533410 3 6 0 -0.476079 -0.348868 1.746309 4 1 0 -1.233906 -0.384916 2.531294 5 6 0 -0.014433 -1.594968 1.192836 6 1 0 -0.455010 -2.520391 1.554304 7 6 0 0.829211 -1.570767 0.122549 8 1 0 1.025661 -2.460217 -0.476825 9 6 0 1.648897 -0.370597 -0.167368 10 6 0 1.140538 0.920718 0.369380 11 6 0 1.769718 2.092462 0.188734 12 1 0 1.417152 3.026768 0.598583 13 1 0 2.685815 2.198927 -0.372893 14 6 0 2.822925 -0.501416 -0.802937 15 1 0 3.499637 0.320222 -0.988109 16 1 0 3.189878 -1.444593 -1.182314 17 16 0 -1.428767 0.353343 -0.780185 18 8 0 -2.776950 0.483879 -0.342639 19 8 0 -0.706284 -0.820898 -1.186536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091305 0.000000 3 C 1.365612 2.143234 0.000000 4 H 2.145501 2.494809 1.091698 0.000000 5 C 2.433448 3.431368 1.439519 2.177800 0.000000 6 H 3.397603 4.304293 2.180096 2.474155 1.086818 7 C 2.789988 3.877020 2.415246 3.385964 1.363024 8 H 3.860627 4.940046 3.413992 4.296661 2.149004 9 C 2.512531 3.491033 2.859747 3.948865 2.473035 10 C 1.477432 2.195173 2.474112 3.466488 2.888029 11 C 2.452273 2.663451 3.664661 4.543870 4.217648 12 H 2.718807 2.475435 4.036894 4.733188 4.874733 13 H 3.459640 3.743038 4.580377 5.520396 4.912890 14 C 3.771307 4.666688 4.171973 5.252481 3.637248 15 H 4.225977 4.956271 4.871452 5.940527 4.557759 16 H 4.643877 5.610171 4.818370 5.872280 3.991436 17 S 2.443873 2.871407 2.789962 3.398367 3.112726 18 O 3.127166 3.217825 3.217325 3.375690 3.782960 19 O 2.972222 3.770969 2.979495 3.780308 2.596007 6 7 8 9 10 6 H 0.000000 7 C 2.144978 0.000000 8 H 2.514257 1.090396 0.000000 9 C 3.465860 1.482006 2.202430 0.000000 10 C 3.973795 2.522964 3.487116 1.487959 0.000000 11 C 5.300246 3.782616 4.660846 2.491600 1.342194 12 H 5.932062 4.659357 5.605067 3.490341 2.136469 13 H 5.987556 4.231198 4.947175 2.778470 2.138380 14 C 4.514167 2.444367 2.678323 1.341419 2.495439 15 H 5.492920 3.455514 3.756702 2.139179 2.787243 16 H 4.683122 2.700248 2.492598 2.134996 3.493171 17 S 3.828366 3.100902 3.745979 3.220504 2.871366 18 O 4.244460 4.176407 4.810983 4.510984 4.005560 19 O 3.234752 2.152616 2.488110 2.605447 2.977391 11 12 13 14 15 11 C 0.000000 12 H 1.079448 0.000000 13 H 1.079812 1.799609 0.000000 14 C 2.969993 4.048277 2.737808 0.000000 15 H 2.741973 3.765599 2.137834 1.080424 0.000000 16 H 4.050603 5.129057 3.766229 1.080817 1.802287 17 S 3.767445 4.140949 4.527897 4.336821 4.932899 18 O 4.852019 4.994264 5.725741 5.704497 6.311812 19 O 4.063204 4.743435 4.613860 3.564342 4.362488 16 17 18 19 16 H 0.000000 17 S 4.972541 0.000000 18 O 6.326698 1.423407 0.000000 19 O 3.945769 1.437339 2.588873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500587 0.8966683 0.8237146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0574738287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000061 -0.000037 0.000106 Rot= 1.000000 0.000056 -0.000010 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.292208641883E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.41D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.87D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.59D-08 Max=7.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003330421 0.000376055 0.005077294 2 1 0.000359577 0.000047494 0.000468591 3 6 -0.000545220 0.000306674 0.000437850 4 1 -0.000199956 -0.000038954 -0.000158846 5 6 -0.000027324 -0.000426243 0.000284971 6 1 -0.000234851 0.000063915 -0.000113469 7 6 0.005373781 -0.002325470 0.005521860 8 1 0.000727459 -0.000275556 0.000699661 9 6 0.000593590 -0.000624326 0.001199939 10 6 0.000221535 -0.000451311 0.000804151 11 6 -0.000679700 -0.000188655 -0.000948493 12 1 0.000005533 -0.000028718 -0.000004875 13 1 -0.000201084 0.000012460 -0.000278526 14 6 -0.000442184 0.000771016 -0.001000274 15 1 -0.000255316 0.000124190 -0.000384434 16 1 0.000075058 0.000064994 0.000050138 17 16 -0.003833298 -0.000835117 -0.004761155 18 8 -0.000145259 0.001491992 0.000691885 19 8 -0.004122762 0.001935560 -0.007586269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007586269 RMS 0.002008446 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 = 0.000001813 at pt 45 Maximum DWI gradient std dev = 0.008629972 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29224 NET REACTION COORDINATE UP TO THIS POINT = 1.01315 # 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 -0.068941 0.838165 1.214531 2 1 0 -0.495318 1.784910 1.550482 3 6 0 -0.477778 -0.347616 1.747792 4 1 0 -1.241789 -0.386367 2.526579 5 6 0 -0.014305 -1.596510 1.193613 6 1 0 -0.463773 -2.519513 1.551062 7 6 0 0.845398 -1.577570 0.139817 8 1 0 1.051815 -2.470122 -0.451585 9 6 0 1.651262 -0.372474 -0.162978 10 6 0 1.141914 0.919156 0.372481 11 6 0 1.767636 2.091935 0.185567 12 1 0 1.416885 3.026044 0.597505 13 1 0 2.678855 2.199488 -0.383856 14 6 0 2.821747 -0.498931 -0.806334 15 1 0 3.491029 0.326022 -1.002816 16 1 0 3.192602 -1.442199 -1.181652 17 16 0 -1.433411 0.352324 -0.786003 18 8 0 -2.777598 0.487490 -0.341014 19 8 0 -0.715995 -0.816389 -1.204133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091323 0.000000 3 C 1.362935 2.141706 0.000000 4 H 2.143950 2.494880 1.091661 0.000000 5 C 2.435378 3.434054 1.442795 2.178982 0.000000 6 H 3.397521 4.304538 2.180833 2.471286 1.087072 7 C 2.797643 3.885070 2.418505 3.387026 1.360122 8 H 3.869987 4.950474 3.417886 4.297920 2.146273 9 C 2.514414 3.492572 2.860851 3.950146 2.472391 10 C 1.477084 2.194936 2.473781 3.467934 2.887849 11 C 2.450250 2.660493 3.665221 4.547413 4.218542 12 H 2.715735 2.470851 4.036644 4.736500 4.875618 13 H 3.458096 3.740176 4.582139 5.525281 4.914379 14 C 3.771976 4.666201 4.175323 5.256739 3.639733 15 H 4.225199 4.953650 4.875557 5.946738 4.561556 16 H 4.645365 5.610663 4.821975 5.876188 3.993738 17 S 2.469809 2.896806 2.797011 3.399351 3.119406 18 O 3.143169 3.235716 3.217093 3.368297 3.786016 19 O 3.001027 3.795176 2.998393 3.792043 2.617278 6 7 8 9 10 6 H 0.000000 7 C 2.143081 0.000000 8 H 2.511980 1.090419 0.000000 9 C 3.467143 1.480999 2.200626 0.000000 10 C 3.973880 2.525014 3.489184 1.488106 0.000000 11 C 5.301812 3.783899 4.661623 2.491654 1.342340 12 H 5.932904 4.661475 5.607291 3.490444 2.136639 13 H 5.990742 4.231072 4.945412 2.778439 2.138571 14 C 4.520476 2.442257 2.672845 1.341616 2.494477 15 H 5.500892 3.453786 3.751271 2.139618 2.785963 16 H 4.690139 2.697030 2.484470 2.134885 3.492370 17 S 3.827469 3.126437 3.775499 3.229350 2.880223 18 O 4.239788 4.197829 4.839845 4.515090 4.007241 19 O 3.248899 2.196257 2.535018 2.623922 2.991597 11 12 13 14 15 11 C 0.000000 12 H 1.079481 0.000000 13 H 1.079875 1.799676 0.000000 14 C 2.967761 4.045967 2.735027 0.000000 15 H 2.738756 3.762077 2.133685 1.080320 0.000000 16 H 4.048446 5.126770 3.763282 1.080810 1.802122 17 S 3.770531 4.145728 4.525977 4.339519 4.929281 18 O 4.848782 4.991870 5.718886 5.704578 6.305532 19 O 4.069157 4.749670 4.614474 3.574163 4.364021 16 17 18 19 16 H 0.000000 17 S 4.977635 0.000000 18 O 6.330376 1.422365 0.000000 19 O 3.958443 1.433670 2.587524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5420788 0.8925081 0.8219538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6694268673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000099 -0.000024 0.000092 Rot= 1.000000 0.000066 -0.000031 -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) = 0.171894591062E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.00D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.20D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003248634 0.000129054 0.004776884 2 1 0.000373921 0.000025606 0.000469770 3 6 -0.000510163 0.000162047 0.000492743 4 1 -0.000182491 -0.000030900 -0.000130764 5 6 -0.000031022 -0.000413978 0.000414699 6 1 -0.000195856 0.000041083 -0.000089827 7 6 0.004955785 -0.001976749 0.005309542 8 1 0.000705867 -0.000236510 0.000711572 9 6 0.001000133 -0.000635968 0.001570720 10 6 0.000617280 -0.000508485 0.001206868 11 6 -0.000644624 -0.000174491 -0.001071523 12 1 -0.000014137 -0.000018144 -0.000050962 13 1 -0.000206050 0.000012924 -0.000289739 14 6 -0.000351180 0.000842544 -0.001134707 15 1 -0.000259996 0.000127342 -0.000389814 16 1 0.000070257 0.000080855 -0.000003786 17 16 -0.004198087 -0.000727690 -0.005026172 18 8 -0.000359882 0.001576639 0.000676709 19 8 -0.004018390 0.001724821 -0.007442213 ------------------------------------------------------------------- Cartesian Forces: Max 0.007442213 RMS 0.001980166 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= -0.0002008620 Current lowest Hessian eigenvalue = 0.0000583966 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001009 at pt 45 Maximum DWI gradient std dev = 0.006550747 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29243 NET REACTION COORDINATE UP TO THIS POINT = 1.30558 # 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 -0.058664 0.838170 1.229607 2 1 0 -0.481401 1.785698 1.567988 3 6 0 -0.479407 -0.346884 1.749461 4 1 0 -1.249119 -0.387611 2.522456 5 6 0 -0.014238 -1.597993 1.194887 6 1 0 -0.471281 -2.519054 1.548384 7 6 0 0.860810 -1.583496 0.156728 8 1 0 1.078014 -2.479435 -0.425714 9 6 0 1.654747 -0.374438 -0.157470 10 6 0 1.144348 0.917382 0.376780 11 6 0 1.765588 2.091440 0.182011 12 1 0 1.415928 3.025611 0.594802 13 1 0 2.671715 2.200059 -0.395372 14 6 0 2.820767 -0.496246 -0.810169 15 1 0 3.482278 0.332103 -1.017930 16 1 0 3.195082 -1.439191 -1.182808 17 16 0 -1.438553 0.351402 -0.792203 18 8 0 -2.778659 0.491368 -0.339389 19 8 0 -0.725615 -0.812253 -1.221771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091337 0.000000 3 C 1.360745 2.140291 0.000000 4 H 2.142704 2.494729 1.091621 0.000000 5 C 2.436816 3.436105 1.445409 2.179999 0.000000 6 H 3.397473 4.304809 2.181472 2.469190 1.087291 7 C 2.803742 3.891613 2.421195 3.388009 1.357826 8 H 3.877967 4.959635 3.421216 4.299184 2.143898 9 C 2.515985 3.493783 2.862124 3.951533 2.472138 10 C 1.476763 2.194541 2.473703 3.469239 2.887687 11 C 2.448680 2.657699 3.666377 4.551025 4.219670 12 H 2.713355 2.466643 4.037233 4.740085 4.876801 13 H 3.456916 3.737461 4.584408 5.530162 4.916143 14 C 3.772596 4.665535 4.179135 5.261385 3.642986 15 H 4.224429 4.950824 4.880002 5.953019 4.565901 16 H 4.646826 5.611000 4.826304 5.880964 3.997298 17 S 2.495746 2.922985 2.804928 3.401321 3.126874 18 O 3.159176 3.254346 3.217534 3.361882 3.789651 19 O 3.029518 3.819915 3.017517 3.804421 2.638878 6 7 8 9 10 6 H 0.000000 7 C 2.141598 0.000000 8 H 2.509770 1.090470 0.000000 9 C 3.468329 1.480161 2.198997 0.000000 10 C 3.973916 2.526501 3.490955 1.488197 0.000000 11 C 5.303509 3.784761 4.662079 2.491603 1.342492 12 H 5.934154 4.663038 5.609026 3.490456 2.136800 13 H 5.993883 4.230777 4.943528 2.778283 2.138767 14 C 4.526821 2.440991 2.667964 1.341811 2.493506 15 H 5.508692 3.452743 3.746458 2.139968 2.784543 16 H 4.697631 2.695183 2.477353 2.134866 3.491599 17 S 3.827986 3.151407 3.805399 3.240098 2.891061 18 O 4.236781 4.218640 4.868989 4.520819 4.010533 19 O 3.263681 2.238710 2.581914 2.643964 3.007286 11 12 13 14 15 11 C 0.000000 12 H 1.079506 0.000000 13 H 1.079924 1.799717 0.000000 14 C 2.965459 4.043636 2.732093 0.000000 15 H 2.735352 3.758416 2.129284 1.080242 0.000000 16 H 4.046176 5.124427 3.760068 1.080795 1.801985 17 S 3.774035 4.150088 4.524302 4.342884 4.926043 18 O 4.845850 4.988953 5.712209 5.705313 6.299612 19 O 4.075307 4.755559 4.615063 3.584146 4.365486 16 17 18 19 16 H 0.000000 17 S 4.982908 0.000000 18 O 6.334351 1.421448 0.000000 19 O 3.970698 1.430700 2.587086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5340367 0.8880203 0.8200085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2667484382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000112 -0.000015 0.000072 Rot= 1.000000 0.000070 -0.000043 -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) = 0.554601212571E-03 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.79D-08 Max=5.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.49D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.01D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003089979 -0.000036646 0.004435609 2 1 0.000371694 0.000008807 0.000457369 3 6 -0.000461407 0.000052979 0.000510037 4 1 -0.000164505 -0.000025277 -0.000111827 5 6 -0.000012151 -0.000385633 0.000498253 6 1 -0.000160912 0.000026770 -0.000072336 7 6 0.004531790 -0.001677227 0.005003648 8 1 0.000667301 -0.000201161 0.000697719 9 6 0.001259926 -0.000621712 0.001786423 10 6 0.000876213 -0.000529954 0.001467511 11 6 -0.000620003 -0.000174523 -0.001125640 12 1 -0.000031158 -0.000010568 -0.000086258 13 1 -0.000202754 0.000009331 -0.000286409 14 6 -0.000305648 0.000854396 -0.001192906 15 1 -0.000254709 0.000124306 -0.000376517 16 1 0.000058686 0.000088746 -0.000047163 17 16 -0.004354919 -0.000660703 -0.005085221 18 8 -0.000473768 0.001609560 0.000650727 19 8 -0.003813655 0.001548508 -0.007123018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123018 RMS 0.001913562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000587 at pt 45 Maximum DWI gradient std dev = 0.005652445 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29251 NET REACTION COORDINATE UP TO THIS POINT = 1.59809 # 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 -0.048465 0.837768 1.244203 2 1 0 -0.467062 1.786008 1.585752 3 6 0 -0.480935 -0.346538 1.751238 4 1 0 -1.256011 -0.388723 2.518714 5 6 0 -0.014130 -1.599410 1.196532 6 1 0 -0.477739 -2.518892 1.546144 7 6 0 0.875597 -1.588739 0.173309 8 1 0 1.104025 -2.488178 -0.399498 9 6 0 1.659076 -0.376440 -0.151122 10 6 0 1.147578 0.915464 0.382007 11 6 0 1.763526 2.090940 0.178185 12 1 0 1.414332 3.025402 0.590758 13 1 0 2.664466 2.200531 -0.407156 14 6 0 2.819872 -0.493469 -0.814309 15 1 0 3.473451 0.338258 -1.033108 16 1 0 3.197161 -1.435774 -1.185504 17 16 0 -1.444068 0.350527 -0.798689 18 8 0 -2.779984 0.495473 -0.337757 19 8 0 -0.735116 -0.808365 -1.239371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091347 0.000000 3 C 1.358932 2.139002 0.000000 4 H 2.141688 2.494456 1.091578 0.000000 5 C 2.437886 3.437687 1.447513 2.180870 0.000000 6 H 3.397441 4.305095 2.182016 2.467633 1.087478 7 C 2.808672 3.897004 2.423448 3.388910 1.355992 8 H 3.884830 4.967716 3.424090 4.300401 2.141844 9 C 2.517325 3.494764 2.863479 3.952962 2.472134 10 C 1.476461 2.194063 2.473762 3.470398 2.887492 11 C 2.447477 2.655137 3.667888 4.554603 4.220874 12 H 2.711551 2.462876 4.038407 4.743838 4.878151 13 H 3.456024 3.734968 4.586913 5.534898 4.917952 14 C 3.773198 4.664788 4.183175 5.266198 3.646664 15 H 4.223689 4.947934 4.884537 5.959174 4.570457 16 H 4.648285 5.611263 4.831074 5.886279 4.001657 17 S 2.521610 2.949696 2.813477 3.403971 3.134946 18 O 3.175053 3.273374 3.218464 3.356147 3.793749 19 O 3.057676 3.844990 3.036715 3.817150 2.660677 6 7 8 9 10 6 H 0.000000 7 C 2.140416 0.000000 8 H 2.507678 1.090541 0.000000 9 C 3.469408 1.479447 2.197546 0.000000 10 C 3.973873 2.527560 3.492482 1.488245 0.000000 11 C 5.305198 3.785298 4.662294 2.491449 1.342639 12 H 5.935646 4.664203 5.610389 3.490389 2.136954 13 H 5.996815 4.230314 4.941561 2.777975 2.138954 14 C 4.533025 2.440330 2.663656 1.341999 2.492555 15 H 5.516135 3.452188 3.742243 2.140245 2.783056 16 H 4.705309 2.694333 2.471148 2.134910 3.490874 17 S 3.829569 3.175905 3.835411 3.252280 2.903417 18 O 4.235069 4.238915 4.898114 4.527728 4.014996 19 O 3.278909 2.280141 2.628612 2.665146 3.024069 11 12 13 14 15 11 C 0.000000 12 H 1.079524 0.000000 13 H 1.079966 1.799744 0.000000 14 C 2.963120 4.041313 2.729022 0.000000 15 H 2.731843 3.754684 2.124696 1.080189 0.000000 16 H 4.043844 5.122078 3.756635 1.080774 1.801875 17 S 3.777828 4.154031 4.522816 4.346695 4.923119 18 O 4.843056 4.985476 5.705618 5.706443 6.293940 19 O 4.081501 4.761016 4.615538 3.594131 4.366844 16 17 18 19 16 H 0.000000 17 S 4.988137 0.000000 18 O 6.338348 1.420612 0.000000 19 O 3.982380 1.428231 2.587351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5260045 0.8833215 0.8179419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8567562456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000116 -0.000010 0.000055 Rot= 1.000000 0.000073 -0.000053 -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) = -0.554954943482E-03 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.48D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.47D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.89D-09 Max=2.87D-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 0.002889000 -0.000149709 0.004081075 2 1 0.000358807 -0.000004325 0.000436056 3 6 -0.000400831 -0.000021253 0.000502515 4 1 -0.000146905 -0.000021271 -0.000097920 5 6 0.000030406 -0.000353735 0.000545376 6 1 -0.000129962 0.000016932 -0.000058023 7 6 0.004126602 -0.001427113 0.004663695 8 1 0.000619710 -0.000168199 0.000669321 9 6 0.001413281 -0.000590762 0.001890322 10 6 0.001036437 -0.000524186 0.001617349 11 6 -0.000598967 -0.000178767 -0.001126327 12 1 -0.000044556 -0.000005831 -0.000110423 13 1 -0.000195301 0.000004471 -0.000273967 14 6 -0.000285864 0.000824445 -0.001194183 15 1 -0.000244410 0.000116170 -0.000353352 16 1 0.000044307 0.000090691 -0.000078408 17 16 -0.004367446 -0.000612022 -0.005011003 18 8 -0.000526776 0.001601845 0.000617349 19 8 -0.003577533 0.001402619 -0.006719451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719451 RMS 0.001824214 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 = 0.000000324 at pt 45 Maximum DWI gradient std dev = 0.005232408 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29254 NET REACTION COORDINATE UP TO THIS POINT = 1.89063 # 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 -0.038387 0.837053 1.258372 2 1 0 -0.452518 1.785918 1.603628 3 6 0 -0.482324 -0.346481 1.753074 4 1 0 -1.262518 -0.389755 2.515219 5 6 0 -0.013884 -1.600768 1.198477 6 1 0 -0.483262 -2.518950 1.544287 7 6 0 0.889893 -1.593447 0.189603 8 1 0 1.129716 -2.496374 -0.373126 9 6 0 1.664054 -0.378446 -0.144138 10 6 0 1.151418 0.913455 0.387951 11 6 0 1.761428 2.090420 0.174194 12 1 0 1.412161 3.025355 0.585660 13 1 0 2.657152 2.200866 -0.419009 14 6 0 2.818992 -0.490688 -0.818643 15 1 0 3.464590 0.344334 -1.048157 16 1 0 3.198759 -1.432126 -1.189437 17 16 0 -1.449880 0.349677 -0.805402 18 8 0 -2.781483 0.499767 -0.336122 19 8 0 -0.744533 -0.804639 -1.256919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091353 0.000000 3 C 1.357410 2.137837 0.000000 4 H 2.140846 2.494123 1.091532 0.000000 5 C 2.438679 3.438922 1.449223 2.181616 0.000000 6 H 3.397413 4.305387 2.182479 2.466459 1.087639 7 C 2.812703 3.901492 2.425355 3.389726 1.354509 8 H 3.890756 4.974841 3.426578 4.301531 2.140063 9 C 2.518487 3.495574 2.864851 3.954382 2.472279 10 C 1.476179 2.193552 2.473886 3.471414 2.887247 11 C 2.446570 2.652840 3.669574 4.558061 4.222056 12 H 2.710221 2.459572 4.039952 4.747641 4.879566 13 H 3.455361 3.732732 4.589469 5.539389 4.919666 14 C 3.773792 4.664023 4.187268 5.271011 3.650512 15 H 4.222996 4.945085 4.888993 5.965073 4.574994 16 H 4.649737 5.611492 4.836049 5.891860 4.006451 17 S 2.547354 2.976734 2.822517 3.407109 3.143541 18 O 3.190729 3.292551 3.219784 3.350918 3.798269 19 O 3.085529 3.870270 3.055932 3.830074 2.682656 6 7 8 9 10 6 H 0.000000 7 C 2.139458 0.000000 8 H 2.505729 1.090622 0.000000 9 C 3.470374 1.478828 2.196262 0.000000 10 C 3.973750 2.528298 3.493800 1.488262 0.000000 11 C 5.306796 3.785589 4.662327 2.491208 1.342778 12 H 5.937248 4.665079 5.611465 3.490261 2.137101 13 H 5.999449 4.229706 4.939557 2.777525 2.139123 14 C 4.538961 2.440094 2.659871 1.342177 2.491644 15 H 5.523106 3.451972 3.738572 2.140466 2.781559 16 H 4.712930 2.694185 2.465750 2.134997 3.490202 17 S 3.832025 3.200047 3.865383 3.265580 2.916965 18 O 4.234432 4.258748 4.927038 4.535517 4.020339 19 O 3.294523 2.320775 2.675046 2.687232 3.041723 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080004 1.799762 0.000000 14 C 2.960791 4.039034 2.725868 0.000000 15 H 2.728318 3.750960 2.120022 1.080155 0.000000 16 H 4.041502 5.119770 3.753069 1.080749 1.801788 17 S 3.781837 4.157594 4.521494 4.350822 4.920465 18 O 4.840314 4.981458 5.699066 5.707815 6.288448 19 O 4.087701 4.766056 4.615909 3.604077 4.368117 16 17 18 19 16 H 0.000000 17 S 4.993210 0.000000 18 O 6.342212 1.419830 0.000000 19 O 3.993476 1.426123 2.588147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5180169 0.8784820 0.8157874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4434014285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000116 -0.000009 0.000042 Rot= 1.000000 0.000075 -0.000059 -0.000054 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) = -0.160108074027E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.00D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.27D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.46D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.79D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669672 -0.000223582 0.003728273 2 1 0.000339175 -0.000014353 0.000409160 3 6 -0.000331291 -0.000070331 0.000481351 4 1 -0.000129743 -0.000018372 -0.000087195 5 6 0.000089658 -0.000322631 0.000571165 6 1 -0.000102442 0.000010060 -0.000045617 7 6 0.003754091 -0.001220390 0.004317617 8 1 0.000568898 -0.000138757 0.000632509 9 6 0.001488527 -0.000550073 0.001913329 10 6 0.001123540 -0.000499541 0.001681245 11 6 -0.000577739 -0.000183050 -0.001085895 12 1 -0.000054326 -0.000003460 -0.000124315 13 1 -0.000185425 -0.000000170 -0.000255875 14 6 -0.000279248 0.000766169 -0.001153046 15 1 -0.000231339 0.000104804 -0.000325569 16 1 0.000029763 0.000088098 -0.000097978 17 16 -0.004285693 -0.000565612 -0.004851199 18 8 -0.000542494 0.001563042 0.000579166 19 8 -0.003343584 0.001278147 -0.006287125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006287125 RMS 0.001722657 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 = 0.000000163 at pt 33 Maximum DWI gradient std dev = 0.005144990 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 2.18319 # 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 -0.028456 0.836095 1.272148 2 1 0 -0.437934 1.785487 1.621485 3 6 0 -0.483528 -0.346645 1.754944 4 1 0 -1.268653 -0.390741 2.511896 5 6 0 -0.013414 -1.602077 1.200686 6 1 0 -0.487904 -2.519180 1.542801 7 6 0 0.903817 -1.597732 0.205658 8 1 0 1.155024 -2.504053 -0.346717 9 6 0 1.669533 -0.380432 -0.136677 10 6 0 1.155727 0.911399 0.394439 11 6 0 1.759285 2.089873 0.170139 12 1 0 1.409481 3.025411 0.579789 13 1 0 2.649807 2.201062 -0.430770 14 6 0 2.818089 -0.487975 -0.823070 15 1 0 3.455729 0.350213 -1.062963 16 1 0 3.199858 -1.428402 -1.194296 17 16 0 -1.455935 0.348852 -0.812303 18 8 0 -2.783101 0.504212 -0.334487 19 8 0 -0.753931 -0.801021 -1.274439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091354 0.000000 3 C 1.356119 2.136791 0.000000 4 H 2.140138 2.493771 1.091485 0.000000 5 C 2.439266 3.439895 1.450627 2.182254 0.000000 6 H 3.397385 4.305677 2.182873 2.465556 1.087779 7 C 2.816035 3.905258 2.426981 3.390455 1.353297 8 H 3.895887 4.981113 3.428738 4.302553 2.138519 9 C 2.519503 3.496250 2.866190 3.955753 2.472502 10 C 1.475918 2.193041 2.474027 3.472292 2.886951 11 C 2.445895 2.650817 3.671300 4.561324 4.223148 12 H 2.709267 2.456722 4.041687 4.751371 4.880961 13 H 3.454875 3.730764 4.591944 5.543560 4.921205 14 C 3.774377 4.663279 4.191278 5.275690 3.654342 15 H 4.222365 4.942356 4.893257 5.970629 4.579355 16 H 4.651162 5.611706 4.841028 5.897473 4.011386 17 S 2.572943 3.003926 2.831968 3.410625 3.152635 18 O 3.206164 3.311691 3.221445 3.346100 3.803205 19 O 3.113129 3.895672 3.075181 3.843124 2.704866 6 7 8 9 10 6 H 0.000000 7 C 2.138670 0.000000 8 H 2.503941 1.090706 0.000000 9 C 3.471229 1.478287 2.195131 0.000000 10 C 3.973555 2.528802 3.494943 1.488257 0.000000 11 C 5.308242 3.785699 4.662234 2.490903 1.342905 12 H 5.938851 4.665739 5.612319 3.490089 2.137239 13 H 6.001742 4.228991 4.937565 2.776966 2.139270 14 C 4.544528 2.440139 2.656552 1.342342 2.490787 15 H 5.529527 3.451977 3.735383 2.140641 2.780100 16 H 4.720285 2.694503 2.461049 2.135109 3.489587 17 S 3.835258 3.223951 3.895246 3.279768 2.931461 18 O 4.234742 4.278234 4.955667 4.543971 4.026351 19 O 3.310542 2.360840 2.721230 2.710088 3.060120 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.080039 1.799775 0.000000 14 C 2.958518 4.036839 2.722708 0.000000 15 H 2.724863 3.747325 2.115377 1.080135 0.000000 16 H 4.039207 5.117546 3.749472 1.080722 1.801719 17 S 3.786025 4.160829 4.520329 4.355190 4.918056 18 O 4.837586 4.976956 5.692545 5.709333 6.283103 19 O 4.093938 4.770754 4.616245 3.614009 4.369359 16 17 18 19 16 H 0.000000 17 S 4.998095 0.000000 18 O 6.345870 1.419089 0.000000 19 O 4.004057 1.424285 2.589339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5100878 0.8735445 0.8135611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0286566471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000115 -0.000011 0.000034 Rot= 1.000000 0.000076 -0.000064 -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) = -0.257982665289E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.22D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.12D-08 Max=7.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.44D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445934 -0.000268601 0.003385249 2 1 0.000315521 -0.000021765 0.000378971 3 6 -0.000255565 -0.000101482 0.000454468 4 1 -0.000113006 -0.000016222 -0.000078313 5 6 0.000159852 -0.000294156 0.000585685 6 1 -0.000077788 0.000005158 -0.000034236 7 6 0.003416939 -0.001049632 0.003979505 8 1 0.000518246 -0.000113072 0.000591444 9 6 0.001506761 -0.000504613 0.001878510 10 6 0.001156484 -0.000463169 0.001679950 11 6 -0.000553742 -0.000185591 -0.001014911 12 1 -0.000060750 -0.000002887 -0.000129477 13 1 -0.000174050 -0.000003916 -0.000234365 14 6 -0.000276920 0.000690379 -0.001081295 15 1 -0.000216809 0.000091625 -0.000296141 16 1 0.000016713 0.000082272 -0.000107409 17 16 -0.004143745 -0.000514619 -0.004638958 18 8 -0.000536069 0.001501131 0.000538513 19 8 -0.003128007 0.001169160 -0.005857191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857191 RMS 0.001615712 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 = 0.000000065 at pt 27 Maximum DWI gradient std dev = 0.005259670 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 2.47577 # 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 -0.018691 0.834950 1.285541 2 1 0 -0.423442 1.784763 1.639206 3 6 0 -0.484501 -0.346980 1.756842 4 1 0 -1.274396 -0.391702 2.508709 5 6 0 -0.012637 -1.603349 1.203151 6 1 0 -0.491679 -2.519550 1.541715 7 6 0 0.917464 -1.601681 0.221513 8 1 0 1.179925 -2.511250 -0.320349 9 6 0 1.675400 -0.382382 -0.128868 10 6 0 1.160394 0.909332 0.401319 11 6 0 1.757102 2.089297 0.166113 12 1 0 1.406365 3.025513 0.573413 13 1 0 2.642471 2.201140 -0.442301 14 6 0 2.817149 -0.485391 -0.827499 15 1 0 3.446896 0.355805 -1.077457 16 1 0 3.200483 -1.424732 -1.199780 17 16 0 -1.462199 0.348059 -0.819362 18 8 0 -2.784804 0.508773 -0.332853 19 8 0 -0.763388 -0.797475 -1.291977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091351 0.000000 3 C 1.355013 2.135859 0.000000 4 H 2.139535 2.493423 1.091439 0.000000 5 C 2.439698 3.440670 1.451790 2.182798 0.000000 6 H 3.397354 4.305958 2.183207 2.464845 1.087902 7 C 2.818813 3.908437 2.428377 3.391100 1.352296 8 H 3.900336 4.986619 3.430613 4.303457 2.137181 9 C 2.520395 3.496818 2.867460 3.957043 2.472753 10 C 1.475677 2.192551 2.474155 3.473037 2.886608 11 C 2.445393 2.649060 3.672962 4.564329 4.224105 12 H 2.708593 2.454296 4.043462 4.754914 4.882264 13 H 3.454518 3.729057 4.594246 5.547354 4.922525 14 C 3.774947 4.662581 4.195100 5.280132 3.658013 15 H 4.221805 4.939807 4.897249 5.975781 4.583430 16 H 4.652533 5.611910 4.845851 5.902930 4.016233 17 S 2.598345 3.031121 2.841795 3.414465 3.162243 18 O 3.221330 3.330645 3.223434 3.341655 3.808579 19 O 3.140539 3.921141 3.094515 3.856293 2.727403 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 2.502321 1.090788 0.000000 9 C 3.471969 1.477811 2.194138 0.000000 10 C 3.973296 2.529136 3.495936 1.488238 0.000000 11 C 5.309499 3.785681 4.662061 2.490559 1.343019 12 H 5.940362 4.666238 5.613005 3.489888 2.137367 13 H 6.003677 4.228208 4.935639 2.776337 2.139396 14 C 4.549651 2.440355 2.653641 1.342493 2.489996 15 H 5.535351 3.452116 3.732610 2.140781 2.778716 16 H 4.727207 2.695100 2.456944 2.135235 3.489031 17 S 3.839242 3.247723 3.924982 3.294671 2.946708 18 O 4.235938 4.297456 4.983951 4.552931 4.032871 19 O 3.327038 2.400555 2.767228 2.733645 3.079185 11 12 13 14 15 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.080071 1.799784 0.000000 14 C 2.956346 4.034762 2.719621 0.000000 15 H 2.721556 3.743859 2.110873 1.080126 0.000000 16 H 4.037006 5.115442 3.745944 1.080694 1.801665 17 S 3.790379 4.163801 4.519336 4.359762 4.915882 18 O 4.834866 4.972041 5.686070 5.710947 6.277892 19 O 4.100287 4.775222 4.616656 3.624001 4.370649 16 17 18 19 16 H 0.000000 17 S 5.002810 0.000000 18 O 6.349304 1.418381 0.000000 19 O 4.014253 1.422656 2.590816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022202 0.8685334 0.8112685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6133075668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000113 -0.000014 0.000032 Rot= 1.000000 0.000076 -0.000067 -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) = -0.349020994940E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.48D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.01D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.42D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.62D-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 0.002225518 -0.000292670 0.003055884 2 1 0.000289663 -0.000026976 0.000347019 3 6 -0.000176463 -0.000120335 0.000427483 4 1 -0.000096706 -0.000014602 -0.000070310 5 6 0.000235990 -0.000268925 0.000595673 6 1 -0.000055526 0.000001540 -0.000023286 7 6 0.003112642 -0.000907572 0.003655644 8 1 0.000469550 -0.000090962 0.000548735 9 6 0.001484112 -0.000457783 0.001803475 10 6 0.001149879 -0.000420716 0.001630859 11 6 -0.000525222 -0.000185786 -0.000922549 12 1 -0.000064211 -0.000003533 -0.000127721 13 1 -0.000161657 -0.000006571 -0.000210967 14 6 -0.000272924 0.000605610 -0.000988639 15 1 -0.000201569 0.000077733 -0.000266697 16 1 0.000006084 0.000074356 -0.000108709 17 16 -0.003965028 -0.000457438 -0.004397333 18 8 -0.000517156 0.001422798 0.000497328 19 8 -0.002936973 0.001071832 -0.005445891 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445891 RMS 0.001507793 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 = 0.000000016 at pt 22 Maximum DWI gradient std dev = 0.005483740 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29258 NET REACTION COORDINATE UP TO THIS POINT = 2.76835 # 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 -0.009111 0.833656 1.298548 2 1 0 -0.409160 1.783783 1.656670 3 6 0 -0.485194 -0.347451 1.758775 4 1 0 -1.279710 -0.392657 2.505661 5 6 0 -0.011480 -1.604598 1.205888 6 1 0 -0.494567 -2.520042 1.541085 7 6 0 0.930907 -1.605354 0.237200 8 1 0 1.204410 -2.517999 -0.294082 9 6 0 1.681562 -0.384282 -0.120816 10 6 0 1.165327 0.907278 0.408465 11 6 0 1.754894 2.088692 0.162203 12 1 0 1.402888 3.025612 0.566775 13 1 0 2.635188 2.201126 -0.453475 14 6 0 2.816175 -0.482983 -0.831846 15 1 0 3.438127 0.361043 -1.091584 16 1 0 3.200693 -1.421221 -1.205609 17 16 0 -1.468651 0.347312 -0.826565 18 8 0 -2.786573 0.513419 -0.331223 19 8 0 -0.772991 -0.793976 -1.309591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091344 0.000000 3 C 1.354060 2.135033 0.000000 4 H 2.139015 2.493097 1.091393 0.000000 5 C 2.440015 3.441291 1.452759 2.183259 0.000000 6 H 3.397320 4.306224 2.183490 2.464269 1.088011 7 C 2.821146 3.911129 2.429579 3.391663 1.351462 8 H 3.904189 4.991430 3.432239 4.304241 2.136024 9 C 2.521179 3.497296 2.868632 3.958229 2.472995 10 C 1.475457 2.192096 2.474248 3.473653 2.886223 11 C 2.445017 2.647552 3.674484 4.567024 4.224897 12 H 2.708118 2.452250 4.045154 4.758169 4.883416 13 H 3.454254 3.727591 4.596311 5.550731 4.923603 14 C 3.775495 4.661945 4.198658 5.284259 3.661423 15 H 4.221320 4.937480 4.900914 5.980487 4.587146 16 H 4.653828 5.612106 4.850393 5.908086 4.020821 17 S 2.623526 3.058174 2.851994 3.418623 3.172407 18 O 3.236201 3.349274 3.225761 3.337592 3.814426 19 O 3.167821 3.946634 3.114014 3.869621 2.750389 6 7 8 9 10 6 H 0.000000 7 C 2.137463 0.000000 8 H 2.500873 1.090864 0.000000 9 C 3.472595 1.477388 2.193272 0.000000 10 C 3.972984 2.529349 3.496802 1.488209 0.000000 11 C 5.310539 3.785573 4.661849 2.490197 1.343121 12 H 5.941708 4.666609 5.613563 3.489673 2.137483 13 H 6.005252 4.227398 4.933829 2.775680 2.139502 14 C 4.554276 2.440659 2.651088 1.342630 2.489277 15 H 5.540549 3.452324 3.730199 2.140893 2.777434 16 H 4.733570 2.695836 2.453354 2.135364 3.488532 17 S 3.843998 3.271449 3.954592 3.310159 2.962550 18 O 4.238008 4.316476 5.011868 4.562277 4.039775 19 O 3.344126 2.440116 2.813117 2.757873 3.098881 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 H 1.080101 1.799791 0.000000 14 C 2.954313 4.032835 2.716682 0.000000 15 H 2.718461 3.740626 2.106609 1.080124 0.000000 16 H 4.034940 5.113489 3.742579 1.080668 1.801622 17 S 3.794906 4.166584 4.518552 4.364533 4.913949 18 O 4.832171 4.966800 5.679682 5.712638 6.272819 19 O 4.106843 4.779588 4.617278 3.634154 4.372083 16 17 18 19 16 H 0.000000 17 S 5.007410 0.000000 18 O 6.352538 1.417701 0.000000 19 O 4.024228 1.421195 2.592489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4944122 0.8634605 0.8089082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1974146728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000113 -0.000020 0.000036 Rot= 1.000000 0.000077 -0.000068 -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) = -0.433314347219E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.44D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.05D-07 Max=3.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.92D-08 Max=7.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.41D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002012501 -0.000301731 0.002741970 2 1 0.000262777 -0.000030315 0.000314319 3 6 -0.000096672 -0.000131155 0.000404125 4 1 -0.000080928 -0.000013381 -0.000062550 5 6 0.000313845 -0.000247061 0.000605338 6 1 -0.000035343 -0.000001271 -0.000012432 7 6 0.002836959 -0.000787945 0.003348198 8 1 0.000423615 -0.000072056 0.000505889 9 6 0.001432902 -0.000411809 0.001701766 10 6 0.001115068 -0.000376374 0.001548340 11 6 -0.000491135 -0.000183612 -0.000816677 12 1 -0.000065121 -0.000004884 -0.000120857 13 1 -0.000148489 -0.000008206 -0.000186784 14 6 -0.000263701 0.000518423 -0.000883002 15 1 -0.000186025 0.000063947 -0.000238075 16 1 -0.000001754 0.000065313 -0.000103965 17 16 -0.003765757 -0.000395216 -0.004142243 18 8 -0.000491757 0.001333580 0.000457081 19 8 -0.002770986 0.000983750 -0.005060438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060438 RMS 0.001401769 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 = 0.000000031 at pt 72 Maximum DWI gradient std dev = 0.005756191 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29258 NET REACTION COORDINATE UP TO THIS POINT = 3.06093 # 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 0.000263 0.832246 1.311149 2 1 0 -0.395198 1.782581 1.673752 3 6 0 -0.485557 -0.348035 1.760766 4 1 0 -1.284541 -0.393618 2.502781 5 6 0 -0.009871 -1.605836 1.208927 6 1 0 -0.496524 -2.520646 1.540992 7 6 0 0.944198 -1.608799 0.252733 8 1 0 1.228473 -2.524325 -0.267971 9 6 0 1.687945 -0.386127 -0.112613 10 6 0 1.170450 0.905258 0.415765 11 6 0 1.752687 2.088060 0.158492 12 1 0 1.399134 3.025669 0.560094 13 1 0 2.628017 2.201047 -0.464169 14 6 0 2.815190 -0.480786 -0.836035 15 1 0 3.429462 0.365879 -1.105294 16 1 0 3.200571 -1.417949 -1.211530 17 16 0 -1.475275 0.346627 -0.833902 18 8 0 -2.788398 0.518120 -0.329596 19 8 0 -0.782827 -0.790509 -1.327342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091333 0.000000 3 C 1.353233 2.134306 0.000000 4 H 2.138563 2.492802 1.091347 0.000000 5 C 2.440245 3.441789 1.453571 2.183647 0.000000 6 H 3.397280 4.306467 2.183727 2.463790 1.088107 7 C 2.823112 3.913405 2.430615 3.392147 1.350764 8 H 3.907517 4.995602 3.433645 4.304907 2.135028 9 C 2.521865 3.497696 2.869688 3.959295 2.473204 10 C 1.475256 2.191684 2.474294 3.474146 2.885803 11 C 2.444725 2.646270 3.675810 4.569373 4.225505 12 H 2.707772 2.450536 4.046671 4.761057 4.884375 13 H 3.454050 3.726345 4.598097 5.553664 4.924435 14 C 3.776012 4.661379 4.201896 5.288014 3.664502 15 H 4.220913 4.935400 4.904218 5.984720 4.590457 16 H 4.655025 5.612290 4.854565 5.912833 4.025029 17 S 2.648449 3.084941 2.862586 3.423126 3.183186 18 O 3.250746 3.367443 3.228454 3.333948 3.820792 19 O 3.195027 3.972105 3.133779 3.883180 2.773965 6 7 8 9 10 6 H 0.000000 7 C 2.136997 0.000000 8 H 2.499595 1.090932 0.000000 9 C 3.473109 1.477012 2.192519 0.000000 10 C 3.972626 2.529477 3.497557 1.488174 0.000000 11 C 5.311349 3.785407 4.661627 2.489837 1.343209 12 H 5.942835 4.666876 5.614023 3.489455 2.137585 13 H 6.006481 4.226597 4.932176 2.775031 2.139593 14 C 4.558370 2.440992 2.648853 1.342752 2.488633 15 H 5.545108 3.452554 3.728102 2.140984 2.776273 16 H 4.739286 2.696611 2.450213 2.135489 3.488091 17 S 3.849588 3.295196 3.984080 3.326131 2.978858 18 O 4.240976 4.335339 5.039397 4.571913 4.046963 19 O 3.361946 2.479688 2.858971 2.782770 3.119189 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080127 1.799797 0.000000 14 C 2.952451 4.031082 2.713954 0.000000 15 H 2.715628 3.737678 2.102665 1.080126 0.000000 16 H 4.033042 5.111709 3.739452 1.080643 1.801588 17 S 3.799628 4.169258 4.518028 4.369520 4.912277 18 O 4.829534 4.961327 5.673438 5.714410 6.267907 19 O 4.113720 4.783992 4.618261 3.644590 4.373776 16 17 18 19 16 H 0.000000 17 S 5.011973 0.000000 18 O 6.355621 1.417048 0.000000 19 O 4.034173 1.419875 2.594286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4866598 0.8583295 0.8064740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7806155763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000116 -0.000027 0.000046 Rot= 1.000000 0.000077 -0.000068 -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) = -0.511076947464E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.83D-08 Max=7.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.39D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=2.48D-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 0.001808992 -0.000300114 0.002444420 2 1 0.000235625 -0.000032035 0.000281568 3 6 -0.000018626 -0.000137117 0.000386563 4 1 -0.000065813 -0.000012489 -0.000054675 5 6 0.000389888 -0.000228443 0.000616932 6 1 -0.000017068 -0.000003588 -0.000001561 7 6 0.002585535 -0.000685761 0.003057320 8 1 0.000380715 -0.000055987 0.000463703 9 6 0.001362460 -0.000368046 0.001583758 10 6 0.001060823 -0.000333035 0.001444014 11 6 -0.000451079 -0.000179312 -0.000703899 12 1 -0.000063884 -0.000006518 -0.000110537 13 1 -0.000134687 -0.000009013 -0.000162636 14 6 -0.000247563 0.000433629 -0.000770755 15 1 -0.000170386 0.000050870 -0.000210687 16 1 -0.000006816 0.000055912 -0.000095097 17 16 -0.003557127 -0.000330382 -0.003884588 18 8 -0.000463467 0.001238010 0.000418789 19 8 -0.002627522 0.000903420 -0.004702633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702633 RMS 0.001299497 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 = 0.000000050 at pt 70 Maximum DWI gradient std dev = 0.006033766 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29258 NET REACTION COORDINATE UP TO THIS POINT = 3.35351 # 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 0.009403 0.830744 1.323314 2 1 0 -0.381670 1.781189 1.690316 3 6 0 -0.485544 -0.348716 1.762850 4 1 0 -1.288828 -0.394598 2.500123 5 6 0 -0.007745 -1.607076 1.212313 6 1 0 -0.497495 -2.521364 1.541531 7 6 0 0.957369 -1.612048 0.268118 8 1 0 1.252093 -2.530249 -0.242081 9 6 0 1.694488 -0.387912 -0.104336 10 6 0 1.175696 0.903284 0.423124 11 6 0 1.750520 2.087399 0.155052 12 1 0 1.395189 3.025652 0.553558 13 1 0 2.621032 2.200926 -0.474267 14 6 0 2.814224 -0.478826 -0.839995 15 1 0 3.420952 0.370282 -1.118530 16 1 0 3.200215 -1.414974 -1.217326 17 16 0 -1.482064 0.346019 -0.841368 18 8 0 -2.790273 0.522848 -0.327971 19 8 0 -0.792980 -0.787062 -1.345287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091317 0.000000 3 C 1.352513 2.133669 0.000000 4 H 2.138165 2.492544 1.091303 0.000000 5 C 2.440407 3.442186 1.454254 2.183971 0.000000 6 H 3.397233 4.306682 2.183924 2.463379 1.088192 7 C 2.824767 3.915319 2.431507 3.392555 1.350176 8 H 3.910374 4.999184 3.434854 4.305458 2.134175 9 C 2.522462 3.498028 2.870620 3.960230 2.473363 10 C 1.475074 2.191319 2.474285 3.474522 2.885353 11 C 2.444485 2.645190 3.676908 4.571357 4.225925 12 H 2.707498 2.449109 4.047950 4.763526 4.885116 13 H 3.453882 3.725294 4.599585 5.556145 4.925028 14 C 3.776493 4.660888 4.204783 5.291363 3.667210 15 H 4.220580 4.933580 4.907140 5.988466 4.593336 16 H 4.656112 5.612463 4.858310 5.917103 4.028779 17 S 2.673067 3.111271 2.873615 3.428034 3.194653 18 O 3.264924 3.385007 3.231552 3.330789 3.827729 19 O 3.222197 3.997497 3.153915 3.897060 2.798274 6 7 8 9 10 6 H 0.000000 7 C 2.136602 0.000000 8 H 2.498482 1.090991 0.000000 9 C 3.473512 1.476677 2.191871 0.000000 10 C 3.972230 2.529543 3.498212 1.488135 0.000000 11 C 5.311929 3.785205 4.661419 2.489495 1.343285 12 H 5.943714 4.667057 5.614407 3.489244 2.137671 13 H 6.007385 4.225835 4.930713 2.774422 2.139669 14 C 4.561920 2.441315 2.646903 1.342859 2.488066 15 H 5.549033 3.452776 3.726284 2.141057 2.775242 16 H 4.744308 2.697358 2.447472 2.135607 3.487703 17 S 3.856096 3.319009 4.013438 3.342507 2.995525 18 O 4.244890 4.354069 5.066508 4.581765 4.054353 19 O 3.380656 2.519404 2.904839 2.808341 3.140101 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080149 1.799802 0.000000 14 C 2.950779 4.029518 2.711485 0.000000 15 H 2.713089 3.735049 2.099097 1.080131 0.000000 16 H 4.031334 5.110118 3.736619 1.080620 1.801561 17 S 3.804584 4.171911 4.517836 4.374753 4.910904 18 O 4.827000 4.955725 5.667413 5.716284 6.263192 19 O 4.121036 4.788579 4.619766 3.655442 4.375853 16 17 18 19 16 H 0.000000 17 S 5.016590 0.000000 18 O 6.358620 1.416423 0.000000 19 O 4.044287 1.418677 2.596146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4789592 0.8531385 0.8039569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3623393871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000122 -0.000035 0.000061 Rot= 1.000000 0.000077 -0.000067 -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) = -0.582603234290E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.96D-07 Max=3.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.74D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616109 -0.000290947 0.002163923 2 1 0.000208744 -0.000032352 0.000249309 3 6 0.000055575 -0.000140469 0.000375662 4 1 -0.000051541 -0.000011894 -0.000046535 5 6 0.000461180 -0.000212824 0.000631202 6 1 -0.000000634 -0.000005600 0.000009270 7 6 0.002354643 -0.000597250 0.002782344 8 1 0.000340886 -0.000042466 0.000422565 9 6 0.001279716 -0.000327232 0.001457300 10 6 0.000993892 -0.000292515 0.001327072 11 6 -0.000405243 -0.000173210 -0.000589613 12 1 -0.000060876 -0.000008138 -0.000098169 13 1 -0.000120389 -0.000009213 -0.000139141 14 6 -0.000224214 0.000354573 -0.000656962 15 1 -0.000154775 0.000038925 -0.000184722 16 1 -0.000009365 0.000046719 -0.000083723 17 16 -0.003346832 -0.000265675 -0.003631708 18 8 -0.000434330 0.001139737 0.000383092 19 8 -0.002502545 0.000829831 -0.004371165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371165 RMS 0.001202140 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 = 0.000000058 at pt 70 Maximum DWI gradient std dev = 0.006283351 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29258 NET REACTION COORDINATE UP TO THIS POINT = 3.64608 # 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 0.018278 0.829172 1.335004 2 1 0 -0.368691 1.779639 1.706216 3 6 0 -0.485111 -0.349485 1.765068 4 1 0 -1.292507 -0.395611 2.497756 5 6 0 -0.005043 -1.608331 1.216097 6 1 0 -0.497417 -2.522199 1.542810 7 6 0 0.970432 -1.615120 0.283341 8 1 0 1.275237 -2.535784 -0.216495 9 6 0 1.701137 -0.389632 -0.096054 10 6 0 1.181009 0.901366 0.430459 11 6 0 1.748437 2.086712 0.151950 12 1 0 1.391149 3.025541 0.547324 13 1 0 2.614321 2.200778 -0.483656 14 6 0 2.813321 -0.477115 -0.843661 15 1 0 3.412659 0.374235 -1.131226 16 1 0 3.199731 -1.412331 -1.222812 17 16 0 -1.489015 0.345502 -0.848966 18 8 0 -2.792196 0.527577 -0.326344 19 8 0 -0.803526 -0.783629 -1.363475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091297 0.000000 3 C 1.351883 2.133116 0.000000 4 H 2.137812 2.492324 1.091259 0.000000 5 C 2.440513 3.442498 1.454829 2.184240 0.000000 6 H 3.397177 4.306864 2.184086 2.463020 1.088268 7 C 2.826156 3.916913 2.432273 3.392894 1.349678 8 H 3.912803 5.002218 3.435887 4.305904 2.133449 9 C 2.522979 3.498300 2.871422 3.961034 2.473463 10 C 1.474909 2.191001 2.474220 3.474787 2.884879 11 C 2.444273 2.644289 3.677763 4.572971 4.226162 12 H 2.707258 2.447925 4.048956 4.765550 4.885629 13 H 3.453732 3.724414 4.600770 5.558179 4.925398 14 C 3.776933 4.660472 4.207304 5.294292 3.669526 15 H 4.220317 4.932022 4.909674 5.991724 4.595778 16 H 4.657080 5.612620 4.861597 5.920857 4.032030 17 S 2.697331 3.137009 2.885135 3.433426 3.206887 18 O 3.278689 3.401813 3.235102 3.328195 3.835290 19 O 3.249350 4.022738 3.174531 3.911363 2.823455 6 7 8 9 10 6 H 0.000000 7 C 2.136266 0.000000 8 H 2.497527 1.091038 0.000000 9 C 3.473810 1.476378 2.191316 0.000000 10 C 3.971805 2.529563 3.498776 1.488095 0.000000 11 C 5.312288 3.784986 4.661238 2.489181 1.343349 12 H 5.944332 4.667164 5.614729 3.489045 2.137740 13 H 6.007994 4.225132 4.929457 2.773872 2.139734 14 C 4.564931 2.441604 2.645214 1.342952 2.487576 15 H 5.552341 3.452971 3.724716 2.141116 2.774345 16 H 4.748618 2.698036 2.445097 2.135715 3.487368 17 S 3.863621 3.342909 4.042638 3.359222 3.012464 18 O 4.249809 4.372669 5.093159 4.591770 4.061875 19 O 3.400414 2.559357 2.950740 2.834595 3.161611 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080167 1.799807 0.000000 14 C 2.949309 4.028152 2.709302 0.000000 15 H 2.710858 3.732755 2.095937 1.080137 0.000000 16 H 4.029829 5.108723 3.734115 1.080601 1.801539 17 S 3.809821 4.174635 4.518061 4.380276 4.909878 18 O 4.824626 4.950100 5.661694 5.718290 6.258720 19 O 4.128908 4.793487 4.621953 3.666843 4.378447 16 17 18 19 16 H 0.000000 17 S 5.021363 0.000000 18 O 6.361611 1.415827 0.000000 19 O 4.054765 1.417587 2.598021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4713086 0.8478832 0.8013460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419673957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000132 -0.000044 0.000081 Rot= 1.000000 0.000077 -0.000065 -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) = -0.648239046654E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.92D-07 Max=2.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.64D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.34D-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 0.001434604 -0.000276501 0.001901228 2 1 0.000182558 -0.000031461 0.000218019 3 6 0.000124169 -0.000142694 0.000371241 4 1 -0.000038278 -0.000011569 -0.000038137 5 6 0.000525304 -0.000199841 0.000647731 6 1 0.000013965 -0.000007400 0.000019888 7 6 0.002141369 -0.000519729 0.002522449 8 1 0.000304067 -0.000031214 0.000382698 9 6 0.001189787 -0.000289698 0.001328200 10 6 0.000919421 -0.000255835 0.001204585 11 6 -0.000354376 -0.000165625 -0.000478066 12 1 -0.000056457 -0.000009533 -0.000084868 13 1 -0.000105750 -0.000009009 -0.000116789 14 6 -0.000194352 0.000283354 -0.000545545 15 1 -0.000139278 0.000028384 -0.000160313 16 1 -0.000009797 0.000038148 -0.000071129 17 16 -0.003140074 -0.000203650 -0.003388433 18 8 -0.000405384 0.001041625 0.000350287 19 8 -0.002391497 0.000762249 -0.004063047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063047 RMS 0.001110368 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 = 0.000000060 at pt 70 Maximum DWI gradient std dev = 0.006479629 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 3.93865 # 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 0.026851 0.827546 1.346172 2 1 0 -0.356379 1.777962 1.721303 3 6 0 -0.484218 -0.350341 1.767468 4 1 0 -1.295513 -0.396670 2.495759 5 6 0 -0.001716 -1.609614 1.220331 6 1 0 -0.496229 -2.523159 1.544933 7 6 0 0.983384 -1.618031 0.298376 8 1 0 1.297856 -2.540936 -0.191316 9 6 0 1.707848 -0.391286 -0.087827 10 6 0 1.186340 0.899511 0.437698 11 6 0 1.746492 2.085997 0.149243 12 1 0 1.387111 3.025321 0.541523 13 1 0 2.607982 2.200611 -0.492232 14 6 0 2.812526 -0.475659 -0.846973 15 1 0 3.404652 0.377736 -1.143308 16 1 0 3.199230 -1.410038 -1.227835 17 16 0 -1.496127 0.345087 -0.856698 18 8 0 -2.794168 0.532286 -0.324711 19 8 0 -0.814528 -0.780205 -1.381938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091274 0.000000 3 C 1.351333 2.132639 0.000000 4 H 2.137499 2.492144 1.091216 0.000000 5 C 2.440574 3.442736 1.455314 2.184459 0.000000 6 H 3.397109 4.307007 2.184218 2.462698 1.088336 7 C 2.827310 3.918221 2.432926 3.393168 1.349256 8 H 3.914843 5.004747 3.436762 4.306252 2.132837 9 C 2.523422 3.498517 2.872098 3.961707 2.473501 10 C 1.474761 2.190730 2.474102 3.474952 2.884388 11 C 2.444075 2.643544 3.678378 4.574228 4.226228 12 H 2.707024 2.446946 4.049680 4.767131 4.885923 13 H 3.453589 3.723682 4.601663 5.559787 4.925567 14 C 3.777329 4.660129 4.209457 5.296799 3.671451 15 H 4.220116 4.930718 4.911825 5.994503 4.597792 16 H 4.657927 5.612764 4.864421 5.924085 4.034774 17 S 2.721189 3.162000 2.897210 3.439392 3.219965 18 O 3.291987 3.417703 3.239153 3.326256 3.843524 19 O 3.276487 4.047743 3.195723 3.926192 2.849629 6 7 8 9 10 6 H 0.000000 7 C 2.135981 0.000000 8 H 2.496721 1.091075 0.000000 9 C 3.474010 1.476111 2.190844 0.000000 10 C 3.971357 2.529549 3.499253 1.488054 0.000000 11 C 5.312445 3.784759 4.661091 2.488901 1.343401 12 H 5.944698 4.667208 5.615001 3.488862 2.137793 13 H 6.008342 4.224501 4.928413 2.773394 2.139790 14 C 4.567421 2.441843 2.643763 1.343032 2.487157 15 H 5.555061 3.453126 3.723376 2.141163 2.773579 16 H 4.752231 2.698621 2.443057 2.135812 3.487082 17 S 3.872269 3.366898 4.071634 3.376220 3.029600 18 O 4.255800 4.391127 5.119291 4.601874 4.069467 19 O 3.421371 2.599595 2.996651 2.861531 3.183707 11 12 13 14 15 11 C 0.000000 12 H 1.079521 0.000000 13 H 1.080182 1.799811 0.000000 14 C 2.948043 4.026982 2.707416 0.000000 15 H 2.708937 3.730795 2.093193 1.080144 0.000000 16 H 4.028530 5.107524 3.731953 1.080583 1.801521 17 S 3.815399 4.177528 4.518796 4.386138 4.909262 18 O 4.822473 4.944561 5.656377 5.720465 6.254547 19 O 4.137445 4.798848 4.624978 3.678920 4.381695 16 17 18 19 16 H 0.000000 17 S 5.026389 0.000000 18 O 6.364673 1.415261 0.000000 19 O 4.065794 1.416594 2.599873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4637087 0.8425590 0.7986300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5189596588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000145 -0.000053 0.000105 Rot= 1.000000 0.000077 -0.000062 -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) = -0.708361005741E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=6.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.88D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.54D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-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 0.001265126 -0.000258488 0.001657223 2 1 0.000157446 -0.000029583 0.000188140 3 6 0.000185779 -0.000144608 0.000372361 4 1 -0.000026173 -0.000011480 -0.000029593 5 6 0.000580310 -0.000189049 0.000665280 6 1 0.000026703 -0.000009012 0.000030041 7 6 0.001943605 -0.000451297 0.002277014 8 1 0.000270194 -0.000022058 0.000344263 9 6 0.001096407 -0.000255513 0.001200679 10 6 0.000841338 -0.000223409 0.001081865 11 6 -0.000299695 -0.000156826 -0.000372479 12 1 -0.000050963 -0.000010584 -0.000071478 13 1 -0.000090997 -0.000008556 -0.000095954 14 6 -0.000159294 0.000221098 -0.000439529 15 1 -0.000123989 0.000019395 -0.000137560 16 1 -0.000008569 0.000030456 -0.000058288 17 16 -0.002940280 -0.000146352 -0.003157813 18 8 -0.000377087 0.000945863 0.000320421 19 8 -0.002289861 0.000700003 -0.003774595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774595 RMS 0.001024496 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 = 0.000000058 at pt 70 Maximum DWI gradient std dev = 0.006599685 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 4.23121 # 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 0.035083 0.825883 1.356775 2 1 0 -0.344847 1.776195 1.735433 3 6 0 -0.482833 -0.351282 1.770102 4 1 0 -1.297788 -0.397791 2.494218 5 6 0 0.002275 -1.610938 1.225065 6 1 0 -0.493881 -2.524255 1.548000 7 6 0 0.996208 -1.620789 0.313184 8 1 0 1.319887 -2.545711 -0.166661 9 6 0 1.714576 -0.392872 -0.079710 10 6 0 1.191643 0.897722 0.444780 11 6 0 1.744744 2.085255 0.146981 12 1 0 1.383182 3.024987 0.536257 13 1 0 2.602120 2.200426 -0.499900 14 6 0 2.811890 -0.474453 -0.849880 15 1 0 3.397010 0.380793 -1.154696 16 1 0 3.198818 -1.408097 -1.232275 17 16 0 -1.503401 0.344782 -0.864571 18 8 0 -2.796186 0.536952 -0.323068 19 8 0 -0.826033 -0.776792 -1.400690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091247 0.000000 3 C 1.350850 2.132229 0.000000 4 H 2.137219 2.492000 1.091174 0.000000 5 C 2.440598 3.442911 1.455722 2.184637 0.000000 6 H 3.397028 4.307112 2.184322 2.462407 1.088397 7 C 2.828259 3.919275 2.433479 3.393384 1.348898 8 H 3.916533 5.006813 3.437495 4.306514 2.132324 9 C 2.523796 3.498688 2.872653 3.962255 2.473478 10 C 1.474627 2.190503 2.473936 3.475028 2.883888 11 C 2.443882 2.642932 3.678768 4.575155 4.226145 12 H 2.706783 2.446138 4.050133 4.768294 4.886017 13 H 3.453446 3.723077 4.602289 5.561004 4.925565 14 C 3.777679 4.659855 4.211256 5.298899 3.673000 15 H 4.219969 4.929654 4.913609 5.996824 4.599399 16 H 4.658655 5.612893 4.866793 5.926798 4.037023 17 S 2.744590 3.186097 2.909908 3.446035 3.233957 18 O 3.304760 3.432523 3.243751 3.325063 3.852471 19 O 3.303589 4.072413 3.217571 3.941637 2.876887 6 7 8 9 10 6 H 0.000000 7 C 2.135740 0.000000 8 H 2.496052 1.091101 0.000000 9 C 3.474121 1.475872 2.190447 0.000000 10 C 3.970896 2.529508 3.499648 1.488012 0.000000 11 C 5.312427 3.784534 4.660979 2.488657 1.343444 12 H 5.944837 4.667199 5.615228 3.488696 2.137829 13 H 6.008472 4.223949 4.927574 2.772993 2.139837 14 C 4.569424 2.442029 2.642531 1.343099 2.486807 15 H 5.557238 3.453238 3.722241 2.141200 2.772937 16 H 4.755183 2.699106 2.441327 2.135899 3.486842 17 S 3.882139 3.390962 4.100364 3.393452 3.046869 18 O 4.262921 4.409413 5.144836 4.612025 4.077074 19 O 3.443650 2.640125 3.042512 2.889131 3.206364 11 12 13 14 15 11 C 0.000000 12 H 1.079518 0.000000 13 H 1.080192 1.799815 0.000000 14 C 2.946971 4.025999 2.705821 0.000000 15 H 2.707312 3.729154 2.090854 1.080150 0.000000 16 H 4.027429 5.106513 3.730128 1.080569 1.801506 17 S 3.821378 4.180692 4.520144 4.392391 4.909124 18 O 4.820605 4.939218 5.651560 5.722848 6.250734 19 O 4.146745 4.804781 4.628982 3.691786 4.385727 16 17 18 19 16 H 0.000000 17 S 5.031765 0.000000 18 O 6.367884 1.414725 0.000000 19 O 4.077540 1.415690 2.601672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4561638 0.8371624 0.7957979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0929493561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000162 -0.000062 0.000133 Rot= 1.000000 0.000077 -0.000059 -0.000054 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) = -0.763360818468E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.84D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.30D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-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 0.001108337 -0.000238283 0.001432883 2 1 0.000133778 -0.000026967 0.000160084 3 6 0.000239393 -0.000146494 0.000377555 4 1 -0.000015336 -0.000011579 -0.000021073 5 6 0.000624719 -0.000179925 0.000682053 6 1 0.000037560 -0.000010406 0.000039438 7 6 0.001759885 -0.000390682 0.002045814 8 1 0.000239203 -0.000014822 0.000307445 9 6 0.001002380 -0.000224585 0.001077694 10 6 0.000762641 -0.000195246 0.000962794 11 6 -0.000242788 -0.000147050 -0.000275169 12 1 -0.000044722 -0.000011235 -0.000058588 13 1 -0.000076403 -0.000007962 -0.000076910 14 6 -0.000120737 0.000168170 -0.000341191 15 1 -0.000109038 0.000011999 -0.000116572 16 1 -0.000006131 0.000023784 -0.000045881 17 16 -0.002749636 -0.000095167 -0.002941616 18 8 -0.000349552 0.000854037 0.000293346 19 8 -0.002193553 0.000642411 -0.003502107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502107 RMS 0.000944576 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 = 0.000000054 at pt 69 Maximum DWI gradient std dev = 0.006629601 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 4.52377 # 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 0.042941 0.824198 1.366772 2 1 0 -0.334195 1.774369 1.748480 3 6 0 -0.480931 -0.352312 1.773018 4 1 0 -1.299283 -0.398989 2.493217 5 6 0 0.006952 -1.612311 1.230341 6 1 0 -0.490337 -2.525495 1.552093 7 6 0 1.008878 -1.623400 0.327718 8 1 0 1.341264 -2.550114 -0.142661 9 6 0 1.721282 -0.394387 -0.071752 10 6 0 1.196881 0.896003 0.451655 11 6 0 1.743251 2.084487 0.145201 12 1 0 1.379463 3.024542 0.531608 13 1 0 2.596837 2.200220 -0.506584 14 6 0 2.811462 -0.473486 -0.852339 15 1 0 3.389812 0.383425 -1.165310 16 1 0 3.198597 -1.406494 -1.236040 17 16 0 -1.510840 0.344592 -0.872592 18 8 0 -2.798250 0.541557 -0.321410 19 8 0 -0.838070 -0.773392 -1.419719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091218 0.000000 3 C 1.350427 2.131878 0.000000 4 H 2.136968 2.491889 1.091131 0.000000 5 C 2.440591 3.443029 1.456065 2.184779 0.000000 6 H 3.396935 4.307177 2.184403 2.462140 1.088451 7 C 2.829028 3.920107 2.433944 3.393549 1.348594 8 H 3.917909 5.008465 3.438102 4.306702 2.131899 9 C 2.524110 3.498819 2.873097 3.962689 2.473401 10 C 1.474507 2.190314 2.473730 3.475027 2.883387 11 C 2.443690 2.642434 3.678962 4.575789 4.225942 12 H 2.706530 2.445472 4.050346 4.769083 4.885941 13 H 3.453301 3.722582 4.602680 5.561875 4.925425 14 C 3.777982 4.659643 4.212723 5.300616 3.674202 15 H 4.219866 4.928806 4.915051 5.998717 4.600635 16 H 4.659269 5.613009 4.868742 5.929026 4.038811 17 S 2.767491 3.209170 2.923293 3.453454 3.248921 18 O 3.316958 3.446133 3.248938 3.324704 3.862154 19 O 3.330616 4.096640 3.240127 3.957773 2.905282 6 7 8 9 10 6 H 0.000000 7 C 2.135537 0.000000 8 H 2.495508 1.091117 0.000000 9 C 3.474155 1.475658 2.190114 0.000000 10 C 3.970430 2.529445 3.499968 1.487971 0.000000 11 C 5.312268 3.784315 4.660899 2.488447 1.343477 12 H 5.944783 4.667147 5.615415 3.488547 2.137851 13 H 6.008426 4.223475 4.926923 2.772664 2.139879 14 C 4.570986 2.442160 2.641497 1.343156 2.486519 15 H 5.558925 3.453306 3.721291 2.141227 2.772410 16 H 4.757529 2.699492 2.439883 2.135975 3.486642 17 S 3.893318 3.415071 4.128754 3.410872 3.064219 18 O 4.271215 4.427485 5.169715 4.622174 4.084646 19 O 3.467340 2.680907 3.088222 2.917353 3.229543 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.080198 1.799819 0.000000 14 C 2.946080 4.025187 2.704499 0.000000 15 H 2.705959 3.727806 2.088893 1.080155 0.000000 16 H 4.026513 5.105674 3.728620 1.080557 1.801492 17 S 3.827825 4.184228 4.522204 4.399086 4.909539 18 O 4.819086 4.934181 5.647338 5.725476 6.247342 19 O 4.156882 4.811386 4.634088 3.705530 4.390665 16 17 18 19 16 H 0.000000 17 S 5.037578 0.000000 18 O 6.371313 1.414222 0.000000 19 O 4.090140 1.414869 2.603397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4486812 0.8316925 0.7928399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6638071087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000182 -0.000070 0.000163 Rot= 1.000000 0.000076 -0.000055 -0.000054 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) = -0.813632711606E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.30D-08 Max=6.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964880 -0.000217040 0.001229151 2 1 0.000111903 -0.000023903 0.000134221 3 6 0.000284388 -0.000148210 0.000385077 4 1 -0.000005837 -0.000011800 -0.000012793 5 6 0.000657612 -0.000171911 0.000696063 6 1 0.000046515 -0.000011521 0.000047770 7 6 0.001589258 -0.000336992 0.001828968 8 1 0.000211027 -0.000009314 0.000272471 9 6 0.000909825 -0.000196771 0.000961314 10 6 0.000685667 -0.000171114 0.000850155 11 6 -0.000185490 -0.000136511 -0.000187684 12 1 -0.000038055 -0.000011484 -0.000046598 13 1 -0.000062296 -0.000007297 -0.000059840 14 6 -0.000080515 0.000124365 -0.000252181 15 1 -0.000094575 0.000006157 -0.000097444 16 1 -0.000002925 0.000018171 -0.000034396 17 16 -0.002569456 -0.000050829 -0.002740691 18 8 -0.000322747 0.000767260 0.000268782 19 8 -0.002099180 0.000588744 -0.003242346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242346 RMS 0.000870480 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 = 0.000000049 at pt 69 Maximum DWI gradient std dev = 0.006564043 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29255 NET REACTION COORDINATE UP TO THIS POINT = 4.81632 # 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 0.050394 0.822503 1.376133 2 1 0 -0.324501 1.772517 1.760343 3 6 0 -0.478497 -0.353433 1.776259 4 1 0 -1.299960 -0.400277 2.492833 5 6 0 0.012321 -1.613743 1.236185 6 1 0 -0.485589 -2.526881 1.557268 7 6 0 1.021359 -1.625866 0.341922 8 1 0 1.361916 -2.554150 -0.119447 9 6 0 1.727930 -0.395831 -0.063997 10 6 0 1.202020 0.894356 0.458282 11 6 0 1.742070 2.083695 0.143932 12 1 0 1.376055 3.023991 0.527635 13 1 0 2.592228 2.199989 -0.512225 14 6 0 2.811289 -0.472740 -0.854319 15 1 0 3.383135 0.385660 -1.175079 16 1 0 3.198659 -1.405207 -1.239067 17 16 0 -1.518445 0.344519 -0.880773 18 8 0 -2.800355 0.546082 -0.319734 19 8 0 -0.850648 -0.770014 -1.438991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091188 0.000000 3 C 1.350057 2.131580 0.000000 4 H 2.136742 2.491806 1.091089 0.000000 5 C 2.440559 3.443101 1.456353 2.184890 0.000000 6 H 3.396831 4.307205 2.184464 2.461895 1.088499 7 C 2.829642 3.920747 2.434332 3.393672 1.348336 8 H 3.919009 5.009756 3.438601 4.306827 2.131551 9 C 2.524369 3.498917 2.873440 3.963019 2.473276 10 C 1.474400 2.190159 2.473495 3.474964 2.882893 11 C 2.443500 2.642032 3.678995 4.576177 4.225647 12 H 2.706266 2.444923 4.050361 4.769557 4.885733 13 H 3.453155 3.722177 4.602877 5.562453 4.925181 14 C 3.778241 4.659486 4.213890 5.301985 3.675094 15 H 4.219796 4.928148 4.916183 6.000221 4.601542 16 H 4.659778 5.613113 4.870307 5.930812 4.040186 17 S 2.789865 3.231125 2.937422 3.461744 3.264896 18 O 3.328535 3.458427 3.254741 3.325254 3.872580 19 O 3.357515 4.120320 3.263414 3.974648 2.934819 6 7 8 9 10 6 H 0.000000 7 C 2.135366 0.000000 8 H 2.495074 1.091124 0.000000 9 C 3.474125 1.475466 2.189836 0.000000 10 C 3.969970 2.529367 3.500218 1.487931 0.000000 11 C 5.312005 3.784107 4.660846 2.488269 1.343502 12 H 5.944582 4.667062 5.615565 3.488413 2.137860 13 H 6.008249 4.223075 4.926436 2.772399 2.139916 14 C 4.572161 2.442242 2.640641 1.343202 2.486286 15 H 5.560184 3.453334 3.720506 2.141246 2.771985 16 H 4.759341 2.699787 2.438696 2.136041 3.486481 17 S 3.905863 3.439186 4.156726 3.428438 3.081610 18 O 4.280699 4.445294 5.193848 4.632275 4.092140 19 O 3.492480 2.721864 3.133652 2.946131 3.253186 11 12 13 14 15 11 C 0.000000 12 H 1.079515 0.000000 13 H 1.080201 1.799824 0.000000 14 C 2.945350 4.024527 2.703422 0.000000 15 H 2.704849 3.726714 2.087271 1.080159 0.000000 16 H 4.025763 5.104989 3.727398 1.080547 1.801480 17 S 3.834802 4.188235 4.525066 4.406269 4.910580 18 O 4.817973 4.929550 5.643794 5.728379 6.244430 19 O 4.167912 4.818745 4.640389 3.720215 4.396607 16 17 18 19 16 H 0.000000 17 S 5.043905 0.000000 18 O 6.375019 1.413749 0.000000 19 O 4.103697 1.414123 2.605035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4412716 0.8261518 0.7897482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2316697883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000205 -0.000078 0.000194 Rot= 1.000000 0.000075 -0.000050 -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) = -0.859563139409E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.87D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.77D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.16D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.25D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835310 -0.000195775 0.001046787 2 1 0.000092123 -0.000020685 0.000110851 3 6 0.000320526 -0.000149352 0.000393146 4 1 0.000002298 -0.000012069 -0.000004975 5 6 0.000678588 -0.000164449 0.000705323 6 1 0.000053586 -0.000012289 0.000054759 7 6 0.001431131 -0.000289603 0.001626939 8 1 0.000185585 -0.000005319 0.000239593 9 6 0.000820479 -0.000171906 0.000852921 10 6 0.000612234 -0.000150574 0.000745844 11 6 -0.000129718 -0.000125460 -0.000110902 12 1 -0.000031265 -0.000011362 -0.000035748 13 1 -0.000049010 -0.000006603 -0.000044840 14 6 -0.000040490 0.000089091 -0.000173603 15 1 -0.000080783 0.000001753 -0.000080263 16 1 0.000000656 0.000013589 -0.000024130 17 16 -0.002400424 -0.000013445 -0.002555183 18 8 -0.000296585 0.000686209 0.000246353 19 8 -0.002004239 0.000538248 -0.002992871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992871 RMS 0.000801955 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 = 0.000000044 at pt 69 Maximum DWI gradient std dev = 0.006410490 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29254 NET REACTION COORDINATE UP TO THIS POINT = 5.10886 # 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 0.057427 0.820810 1.384843 2 1 0 -0.315810 1.770667 1.770961 3 6 0 -0.475528 -0.354646 1.779861 4 1 0 -1.299797 -0.401665 2.493128 5 6 0 0.018370 -1.615236 1.242606 6 1 0 -0.479656 -2.528414 1.563545 7 6 0 1.033615 -1.628192 0.355742 8 1 0 1.381783 -2.557830 -0.097143 9 6 0 1.734488 -0.397202 -0.056482 10 6 0 1.207036 0.892781 0.464632 11 6 0 1.741249 2.082880 0.143188 12 1 0 1.373047 3.023346 0.524376 13 1 0 2.588367 2.199727 -0.516791 14 6 0 2.811410 -0.472190 -0.855800 15 1 0 3.377048 0.387533 -1.183947 16 1 0 3.199078 -1.404204 -1.241323 17 16 0 -1.526219 0.344562 -0.889123 18 8 0 -2.802496 0.550514 -0.318037 19 8 0 -0.863754 -0.766671 -1.458447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091156 0.000000 3 C 1.349732 2.131325 0.000000 4 H 2.136539 2.491743 1.091046 0.000000 5 C 2.440507 3.443134 1.456593 2.184977 0.000000 6 H 3.396718 4.307199 2.184508 2.461670 1.088543 7 C 2.830124 3.921229 2.434655 3.393759 1.348116 8 H 3.919873 5.010741 3.439006 4.306904 2.131268 9 C 2.524580 3.498990 2.873697 3.963259 2.473115 10 C 1.474303 2.190032 2.473241 3.474852 2.882415 11 C 2.443314 2.641707 3.678904 4.576368 4.225292 12 H 2.705998 2.444467 4.050223 4.769778 4.885432 13 H 3.453011 3.721848 4.602922 5.562794 4.924866 14 C 3.778458 4.659376 4.214793 5.303047 3.675722 15 H 4.219751 4.927651 4.917045 6.001383 4.602169 16 H 4.660194 5.613208 4.871535 5.932207 4.041205 17 S 2.811703 3.251909 2.952341 3.470987 3.281895 18 O 3.339464 3.469336 3.261176 3.326770 3.883730 19 O 3.384224 4.143357 3.287419 3.992282 2.965450 6 7 8 9 10 6 H 0.000000 7 C 2.135223 0.000000 8 H 2.494735 1.091125 0.000000 9 C 3.474045 1.475293 2.189604 0.000000 10 C 3.969523 2.529275 3.500406 1.487891 0.000000 11 C 5.311673 3.783911 4.660812 2.488116 1.343521 12 H 5.944277 4.666954 5.615682 3.488293 2.137858 13 H 6.007985 4.222740 4.926084 2.772190 2.139948 14 C 4.573007 2.442279 2.639941 1.343239 2.486101 15 H 5.561081 3.453327 3.719864 2.141259 2.771649 16 H 4.760695 2.700003 2.437737 2.136100 3.486352 17 S 3.919805 3.463264 4.184207 3.446116 3.099013 18 O 4.291356 4.462789 5.217162 4.642284 4.099520 19 O 3.519049 2.762880 3.178653 2.975378 3.277222 11 12 13 14 15 11 C 0.000000 12 H 1.079515 0.000000 13 H 1.080202 1.799828 0.000000 14 C 2.944759 4.023996 2.702557 0.000000 15 H 2.703947 3.725842 2.085944 1.080163 0.000000 16 H 4.025157 5.104437 3.726423 1.080539 1.801468 17 S 3.842364 4.192804 4.528807 4.413980 4.912311 18 O 4.817312 4.925416 5.640994 5.731583 6.242045 19 O 4.179859 4.826914 4.647943 3.735871 4.403628 16 17 18 19 16 H 0.000000 17 S 5.050808 0.000000 18 O 6.379049 1.413308 0.000000 19 O 4.118276 1.413446 2.606575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4339480 0.8205464 0.7865170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7969301465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000230 -0.000084 0.000226 Rot= 1.000000 0.000074 -0.000046 -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) = -0.901522516881E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.63D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.02D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720025 -0.000175315 0.000886237 2 1 0.000074681 -0.000017595 0.000090192 3 6 0.000347904 -0.000149424 0.000400090 4 1 0.000009082 -0.000012305 0.000002165 5 6 0.000687840 -0.000157035 0.000708184 6 1 0.000058825 -0.000012655 0.000060179 7 6 0.001285094 -0.000248017 0.001440293 8 1 0.000162770 -0.000002597 0.000209070 9 6 0.000735775 -0.000149791 0.000753400 10 6 0.000543744 -0.000133133 0.000651128 11 6 -0.000077303 -0.000114170 -0.000045185 12 1 -0.000024631 -0.000010929 -0.000026161 13 1 -0.000036860 -0.000005907 -0.000031929 14 6 -0.000002391 0.000061476 -0.000106037 15 1 -0.000067859 -0.000001370 -0.000065078 16 1 0.000004276 0.000009966 -0.000015255 17 16 -0.002242845 0.000017377 -0.002384721 18 8 -0.000271007 0.000611252 0.000225665 19 8 -0.001907121 0.000490172 -0.002752238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752238 RMS 0.000738682 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.006187049 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29254 NET REACTION COORDINATE UP TO THIS POINT = 5.40140 # 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 0.064038 0.819128 1.392910 2 1 0 -0.308132 1.768842 1.780322 3 6 0 -0.472032 -0.355949 1.783846 4 1 0 -1.298790 -0.403159 2.494149 5 6 0 0.025065 -1.616789 1.249591 6 1 0 -0.472587 -2.530085 1.570907 7 6 0 1.045612 -1.630381 0.369129 8 1 0 1.400813 -2.561169 -0.075852 9 6 0 1.740930 -0.398500 -0.049235 10 6 0 1.211911 0.891277 0.470689 11 6 0 1.740825 2.082049 0.142974 12 1 0 1.370512 3.022621 0.521851 13 1 0 2.585307 2.199433 -0.520278 14 6 0 2.811853 -0.471811 -0.856776 15 1 0 3.371606 0.389086 -1.191875 16 1 0 3.199910 -1.403445 -1.242804 17 16 0 -1.534167 0.344720 -0.897658 18 8 0 -2.804666 0.554838 -0.316317 19 8 0 -0.877357 -0.763380 -1.478008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091125 0.000000 3 C 1.349448 2.131106 0.000000 4 H 2.136355 2.491695 1.091003 0.000000 5 C 2.440441 3.443137 1.456794 2.185043 0.000000 6 H 3.396598 4.307165 2.184538 2.461463 1.088582 7 C 2.830496 3.921581 2.434921 3.393818 1.347929 8 H 3.920540 5.011473 3.439334 4.306944 2.131041 9 C 2.524751 3.499043 2.873882 3.963423 2.472927 10 C 1.474215 2.189929 2.472978 3.474705 2.881959 11 C 2.443138 2.641444 3.678727 4.576411 4.224907 12 H 2.705734 2.444086 4.049980 4.769812 4.885075 13 H 3.452872 3.721580 4.602856 5.562955 4.924513 14 C 3.778637 4.659304 4.215473 5.303847 3.676132 15 H 4.219722 4.927286 4.917677 6.002251 4.602567 16 H 4.660528 5.613293 4.872476 5.933270 4.041929 17 S 2.833024 3.271522 2.968086 3.481247 3.299909 18 O 3.349742 3.478848 3.268241 3.329286 3.895563 19 O 3.410679 4.165679 3.312096 4.010660 2.997076 6 7 8 9 10 6 H 0.000000 7 C 2.135103 0.000000 8 H 2.494476 1.091120 0.000000 9 C 3.473927 1.475136 2.189412 0.000000 10 C 3.969097 2.529176 3.500539 1.487853 0.000000 11 C 5.311305 3.783729 4.660790 2.487985 1.343534 12 H 5.943911 4.666830 5.615769 3.488182 2.137849 13 H 6.007671 4.222461 4.925837 2.772023 2.139977 14 C 4.573586 2.442281 2.639373 1.343270 2.485958 15 H 5.561685 3.453292 3.719346 2.141266 2.771389 16 H 4.761673 2.700154 2.436976 2.136152 3.486252 17 S 3.935133 3.487267 4.211136 3.463879 3.116415 18 O 4.303134 4.479918 5.239597 4.652164 4.106758 19 O 3.546966 2.803822 3.223064 3.004989 3.301568 11 12 13 14 15 11 C 0.000000 12 H 1.079515 0.000000 13 H 1.080200 1.799832 0.000000 14 C 2.944283 4.023571 2.701869 0.000000 15 H 2.703219 3.725149 2.084866 1.080165 0.000000 16 H 4.024672 5.103995 3.725656 1.080532 1.801455 17 S 3.850558 4.198013 4.533479 4.422248 4.914787 18 O 4.817137 4.921848 5.638980 5.735101 6.240225 19 O 4.192723 4.835923 4.656774 3.752494 4.411772 16 17 18 19 16 H 0.000000 17 S 5.058329 0.000000 18 O 6.383431 1.412896 0.000000 19 O 4.133898 1.412832 2.608016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4267247 0.8148856 0.7831431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3601901703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000256 -0.000090 0.000257 Rot= 1.000000 0.000072 -0.000041 -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) = -0.939859070837E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.87D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.21D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.20D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619140 -0.000156309 0.000747479 2 1 0.000059715 -0.000014853 0.000072358 3 6 0.000366938 -0.000147942 0.000404574 4 1 0.000014577 -0.000012444 0.000008452 5 6 0.000686054 -0.000149301 0.000703466 6 1 0.000062323 -0.000012590 0.000063894 7 6 0.001150887 -0.000211781 0.001269596 8 1 0.000142449 -0.000000889 0.000181131 9 6 0.000656860 -0.000130226 0.000663228 10 6 0.000481271 -0.000118247 0.000566698 11 6 -0.000029819 -0.000102937 0.000009588 12 1 -0.000018394 -0.000010266 -0.000017875 13 1 -0.000026107 -0.000005229 -0.000021070 14 6 0.000032292 0.000040522 -0.000049571 15 1 -0.000055984 -0.000003415 -0.000051888 16 1 0.000007655 0.000007195 -0.000007840 17 16 -0.002096692 0.000042352 -0.002228544 18 8 -0.000245999 0.000542499 0.000206341 19 8 -0.001807166 0.000443863 -0.002520019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520019 RMS 0.000680315 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005921856 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29254 NET REACTION COORDINATE UP TO THIS POINT = 5.69395 # 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 0.070243 0.817465 1.400362 2 1 0 -0.301432 1.767057 1.788460 3 6 0 -0.468027 -0.357338 1.788226 4 1 0 -1.296953 -0.404760 2.495917 5 6 0 0.032357 -1.618396 1.257107 6 1 0 -0.464466 -2.531878 1.579295 7 6 0 1.057321 -1.632438 0.382044 8 1 0 1.418976 -2.564184 -0.055651 9 6 0 1.747237 -0.399726 -0.042273 10 6 0 1.216640 0.889844 0.476451 11 6 0 1.740821 2.081206 0.143282 12 1 0 1.368504 3.021829 0.520061 13 1 0 2.583066 2.199107 -0.522713 14 6 0 2.812637 -0.471573 -0.857259 15 1 0 3.366843 0.390362 -1.198853 16 1 0 3.201190 -1.402892 -1.243534 17 16 0 -1.542292 0.344989 -0.906393 18 8 0 -2.806857 0.559045 -0.314577 19 8 0 -0.891411 -0.760165 -1.497581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091095 0.000000 3 C 1.349198 2.130917 0.000000 4 H 2.136189 2.491656 1.090960 0.000000 5 C 2.440364 3.443115 1.456962 2.185092 0.000000 6 H 3.396473 4.307108 2.184557 2.461273 1.088617 7 C 2.830780 3.921834 2.435142 3.393856 1.347770 8 H 3.921046 5.012005 3.439598 4.306957 2.130859 9 C 2.524887 3.499082 2.874008 3.963525 2.472723 10 C 1.474135 2.189843 2.472715 3.474535 2.881531 11 C 2.442973 2.641230 3.678498 4.576351 4.224513 12 H 2.705481 2.443762 4.049674 4.769715 4.884692 13 H 3.452742 3.721359 4.602719 5.562984 4.924145 14 C 3.778782 4.659261 4.215969 5.304431 3.676371 15 H 4.219704 4.927024 4.918122 6.002877 4.602787 16 H 4.660793 5.613370 4.873182 5.934059 4.042419 17 S 2.853878 3.290022 2.984673 3.492567 3.318905 18 O 3.359390 3.487007 3.275921 3.332808 3.908014 19 O 3.436825 4.187242 3.337372 4.029740 3.029557 6 7 8 9 10 6 H 0.000000 7 C 2.135003 0.000000 8 H 2.494282 1.091111 0.000000 9 C 3.473786 1.474994 2.189250 0.000000 10 C 3.968698 2.529071 3.500626 1.487816 0.000000 11 C 5.310929 3.783560 4.660773 2.487869 1.343544 12 H 5.943519 4.666699 5.615829 3.488079 2.137832 13 H 6.007338 4.222229 4.925667 2.771888 2.140004 14 C 4.573954 2.442255 2.638918 1.343295 2.485849 15 H 5.562061 3.453236 3.718930 2.141270 2.771191 16 H 4.762353 2.700253 2.436381 2.136199 3.486176 17 S 3.951799 3.511164 4.237471 3.481710 3.133820 18 O 4.315942 4.496637 5.261109 4.661884 4.113840 19 O 3.576090 2.844540 3.266732 3.034848 3.326141 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.080197 1.799836 0.000000 14 C 2.943900 4.023231 2.701325 0.000000 15 H 2.702633 3.724600 2.083994 1.080168 0.000000 16 H 4.024285 5.103642 3.725058 1.080526 1.801442 17 S 3.859417 4.203924 4.539112 4.431094 4.918048 18 O 4.817466 4.918899 5.637765 5.738936 6.238988 19 O 4.206478 4.845779 4.666867 3.770049 4.421049 16 17 18 19 16 H 0.000000 17 S 5.066495 0.000000 18 O 6.388175 1.412512 0.000000 19 O 4.150545 1.412273 2.609357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4196156 0.8091808 0.7796254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9221853702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000283 -0.000094 0.000288 Rot= 1.000000 0.000070 -0.000036 -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) = -0.974895014059E-02 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.71D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.18D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 0.000532502 -0.000139162 0.000630010 2 1 0.000047257 -0.000012595 0.000057367 3 6 0.000378272 -0.000144614 0.000405633 4 1 0.000018866 -0.000012429 0.000013763 5 6 0.000674375 -0.000140995 0.000690655 6 1 0.000064208 -0.000012120 0.000065870 7 6 0.001028231 -0.000180430 0.001115147 8 1 0.000124461 0.000000062 0.000155934 9 6 0.000584611 -0.000113013 0.000582587 10 6 0.000425483 -0.000105399 0.000492813 11 6 0.000011562 -0.000092051 0.000053870 12 1 -0.000012745 -0.000009446 -0.000010876 13 1 -0.000016918 -0.000004585 -0.000012154 14 6 0.000062409 0.000025186 -0.000003866 15 1 -0.000045314 -0.000004598 -0.000040640 16 1 0.000010589 0.000005149 -0.000001861 17 16 -0.001961696 0.000062323 -0.002085628 18 8 -0.000221606 0.000479874 0.000188038 19 8 -0.001704547 0.000398844 -0.002296663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296663 RMS 0.000626517 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.005647357 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29255 NET REACTION COORDINATE UP TO THIS POINT = 5.98649 # 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 0.076077 0.815825 1.407249 2 1 0 -0.295633 1.765321 1.795466 3 6 0 -0.463542 -0.358804 1.792998 4 1 0 -1.294318 -0.406462 2.498433 5 6 0 0.040181 -1.620047 1.265101 6 1 0 -0.455401 -2.533773 1.588611 7 6 0 1.068721 -1.634367 0.394458 8 1 0 1.436259 -2.566899 -0.036585 9 6 0 1.753401 -0.400881 -0.035602 10 6 0 1.221228 0.888477 0.481932 11 6 0 1.741245 2.080356 0.144091 12 1 0 1.367052 3.020987 0.518993 13 1 0 2.581633 2.198753 -0.524150 14 6 0 2.813767 -0.471448 -0.857271 15 1 0 3.362774 0.391405 -1.204893 16 1 0 3.202927 -1.402501 -1.243560 17 16 0 -1.550601 0.345363 -0.915345 18 8 0 -2.809060 0.563125 -0.312819 19 8 0 -0.905862 -0.757050 -1.517068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091065 0.000000 3 C 1.348979 2.130752 0.000000 4 H 2.136037 2.491621 1.090917 0.000000 5 C 2.440281 3.443077 1.457103 2.185128 0.000000 6 H 3.396347 4.307032 2.184567 2.461100 1.088649 7 C 2.830995 3.922011 2.435325 3.393880 1.347635 8 H 3.921425 5.012383 3.439811 4.306954 2.130715 9 C 2.524996 3.499112 2.874088 3.963579 2.472513 10 C 1.474062 2.189771 2.472459 3.474351 2.881132 11 C 2.442824 2.641053 3.678244 4.576225 4.224129 12 H 2.705246 2.443482 4.049339 4.769537 4.884308 13 H 3.452623 3.721176 4.602539 5.562927 4.923783 14 C 3.778898 4.659240 4.216322 5.304841 3.676482 15 H 4.219692 4.926840 4.918421 6.003310 4.602873 16 H 4.661003 5.613439 4.873703 5.934629 4.042730 17 S 2.874345 3.307525 3.002111 3.504968 3.338828 18 O 3.368458 3.493917 3.284185 3.337316 3.921001 19 O 3.462625 4.208042 3.363151 4.049451 3.062715 6 7 8 9 10 6 H 0.000000 7 C 2.134920 0.000000 8 H 2.494140 1.091099 0.000000 9 C 3.473630 1.474865 2.189113 0.000000 10 C 3.968328 2.528963 3.500674 1.487781 0.000000 11 C 5.310564 3.783403 4.660755 2.487765 1.343551 12 H 5.943129 4.666566 5.615864 3.487982 2.137811 13 H 6.007008 4.222032 4.925549 2.771776 2.140029 14 C 4.574165 2.442210 2.638554 1.343315 2.485768 15 H 5.562266 3.453166 3.718598 2.141271 2.771043 16 H 4.762807 2.700314 2.435924 2.136242 3.486120 17 S 3.969721 3.534935 4.263193 3.499608 3.151252 18 O 4.329656 4.512915 5.281674 4.671424 4.120765 19 O 3.606230 2.884890 3.309518 3.064845 3.350861 11 12 13 14 15 11 C 0.000000 12 H 1.079518 0.000000 13 H 1.080193 1.799840 0.000000 14 C 2.943592 4.022958 2.700894 0.000000 15 H 2.702161 3.724164 2.083290 1.080169 0.000000 16 H 4.023976 5.103359 3.724592 1.080520 1.801428 17 S 3.868960 4.210581 4.545706 4.440525 4.922115 18 O 4.818302 4.916596 5.637332 5.743078 6.238335 19 O 4.221078 4.856465 4.678170 3.788474 4.431439 16 17 18 19 16 H 0.000000 17 S 5.075311 0.000000 18 O 6.393273 1.412153 0.000000 19 O 4.168160 1.411763 2.610602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4126331 0.8034450 0.7759648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4836958030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000310 -0.000097 0.000316 Rot= 1.000000 0.000067 -0.000031 -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) = -0.100692509839E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.04D-07 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.55D-08 Max=5.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459578 -0.000124045 0.000532731 2 1 0.000037232 -0.000010862 0.000045142 3 6 0.000382781 -0.000139363 0.000402842 4 1 0.000022062 -0.000012235 0.000018031 5 6 0.000654223 -0.000132040 0.000669916 6 1 0.000064637 -0.000011302 0.000066182 7 6 0.000916826 -0.000153468 0.000976890 8 1 0.000108624 0.000000491 0.000133542 9 6 0.000519534 -0.000097917 0.000511350 10 6 0.000376731 -0.000094122 0.000429337 11 6 0.000046146 -0.000081742 0.000088438 12 1 -0.000007805 -0.000008549 -0.000005108 13 1 -0.000009374 -0.000003990 -0.000005051 14 6 0.000087221 0.000014432 0.000031816 15 1 -0.000035944 -0.000005122 -0.000031218 16 1 0.000012933 0.000003698 0.000002742 17 16 -0.001837410 0.000078114 -0.001954805 18 8 -0.000197896 0.000423181 0.000170484 19 8 -0.001600099 0.000354841 -0.002083263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083263 RMS 0.000576976 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 = 0.000000034 at pt 68 Maximum DWI gradient std dev = 0.005395290 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29255 NET REACTION COORDINATE UP TO THIS POINT = 6.27904 # 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 0.081593 0.814212 1.413646 2 1 0 -0.290624 1.763635 1.801475 3 6 0 -0.458609 -0.360335 1.798151 4 1 0 -1.290931 -0.408255 2.501676 5 6 0 0.048463 -1.621729 1.273505 6 1 0 -0.445525 -2.535744 1.598725 7 6 0 1.079801 -1.636175 0.406359 8 1 0 1.452668 -2.569336 -0.018667 9 6 0 1.759421 -0.401966 -0.029215 10 6 0 1.225692 0.887175 0.487160 11 6 0 1.742090 2.079508 0.145374 12 1 0 1.366166 3.020110 0.518617 13 1 0 2.580969 2.198377 -0.524671 14 6 0 2.815237 -0.471407 -0.856846 15 1 0 3.359394 0.392260 -1.210033 16 1 0 3.205108 -1.402232 -1.242952 17 16 0 -1.559099 0.345838 -0.924534 18 8 0 -2.811266 0.567072 -0.311048 19 8 0 -0.920647 -0.754068 -1.536370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091037 0.000000 3 C 1.348785 2.130605 0.000000 4 H 2.135898 2.491586 1.090873 0.000000 5 C 2.440194 3.443025 1.457220 2.185154 0.000000 6 H 3.396220 4.306943 2.184570 2.460942 1.088677 7 C 2.831155 3.922132 2.435479 3.393893 1.347519 8 H 3.921704 5.012646 3.439985 4.306940 2.130601 9 C 2.525083 3.499134 2.874136 3.963596 2.472302 10 C 1.473995 2.189708 2.472215 3.474163 2.880765 11 C 2.442691 2.640904 3.677986 4.576062 4.223767 12 H 2.705031 2.443237 4.049002 4.769316 4.883940 13 H 3.452516 3.721022 4.602341 5.562816 4.923437 14 C 3.778989 4.659234 4.216564 5.305118 3.676503 15 H 4.219681 4.926711 4.918608 6.003593 4.602865 16 H 4.661167 5.613501 4.874082 5.935031 4.042912 17 S 2.894535 3.324200 3.020393 3.518449 3.359606 18 O 3.377022 3.499736 3.292992 3.342768 3.934426 19 O 3.488063 4.228117 3.389327 4.069707 3.096354 6 7 8 9 10 6 H 0.000000 7 C 2.134849 0.000000 8 H 2.494038 1.091085 0.000000 9 C 3.473469 1.474747 2.188995 0.000000 10 C 3.967987 2.528855 3.500693 1.487748 0.000000 11 C 5.310221 3.783258 4.660733 2.487669 1.343556 12 H 5.942758 4.666433 5.615876 3.487890 2.137787 13 H 6.006695 4.221861 4.925464 2.771679 2.140053 14 C 4.574264 2.442153 2.638265 1.343332 2.485709 15 H 5.562350 3.453088 3.718334 2.141270 2.770936 16 H 4.763098 2.700349 2.435580 2.136281 3.486080 17 S 3.988784 3.558573 4.288307 3.517582 3.168752 18 O 4.344126 4.528727 5.301290 4.680774 4.127545 19 O 3.637160 2.924739 3.351305 3.094876 3.375666 11 12 13 14 15 11 C 0.000000 12 H 1.079519 0.000000 13 H 1.080188 1.799844 0.000000 14 C 2.943341 4.022735 2.700550 0.000000 15 H 2.701778 3.723813 2.082721 1.080170 0.000000 16 H 4.023727 5.103130 3.724227 1.080514 1.801413 17 S 3.879197 4.218008 4.553236 4.450538 4.926990 18 O 4.819630 4.914944 5.637640 5.747509 6.238250 19 O 4.236459 4.867947 4.690605 3.807686 4.442894 16 17 18 19 16 H 0.000000 17 S 5.084762 0.000000 18 O 6.398699 1.411818 0.000000 19 O 4.186653 1.411296 2.611755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4057866 0.7976911 0.7721635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0454625943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000335 -0.000099 0.000342 Rot= 1.000000 0.000063 -0.000027 -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) = -0.103621736463E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.29D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.88D-07 Max=9.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.39D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399543 -0.000110885 0.000454092 2 1 0.000029471 -0.000009609 0.000035523 3 6 0.000381451 -0.000132350 0.000396222 4 1 0.000024296 -0.000011858 0.000021275 5 6 0.000627177 -0.000122481 0.000642003 6 1 0.000063796 -0.000010233 0.000065002 7 6 0.000816223 -0.000130389 0.000854339 8 1 0.000094748 0.000000588 0.000113916 9 6 0.000461805 -0.000084694 0.000449136 10 6 0.000334981 -0.000084043 0.000375791 11 6 0.000073733 -0.000072172 0.000114258 12 1 -0.000003635 -0.000007633 -0.000000464 13 1 -0.000003439 -0.000003448 0.000000410 14 6 0.000106414 0.000007311 0.000058475 15 1 -0.000027908 -0.000005177 -0.000023467 16 1 0.000014630 0.000002718 0.000006107 17 16 -0.001723248 0.000090402 -0.001834869 18 8 -0.000174947 0.000372138 0.000153481 19 8 -0.001495092 0.000311814 -0.001881231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881231 RMS 0.000531418 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 = 0.000000034 at pt 68 Maximum DWI gradient std dev = 0.005194587 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 6.57160 # 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 0.086859 0.812627 1.419646 2 1 0 -0.286257 1.761997 1.806662 3 6 0 -0.453266 -0.361916 1.803663 4 1 0 -1.286848 -0.410126 2.505608 5 6 0 0.057121 -1.623424 1.282238 6 1 0 -0.434985 -2.537761 1.609485 7 6 0 1.090554 -1.637866 0.417747 8 1 0 1.468228 -2.571521 -0.001881 9 6 0 1.765305 -0.402984 -0.023096 10 6 0 1.230057 0.885934 0.492173 11 6 0 1.743338 2.078669 0.147094 12 1 0 1.365834 3.019211 0.518893 13 1 0 2.581004 2.197990 -0.524377 14 6 0 2.817028 -0.471424 -0.856028 15 1 0 3.356676 0.392967 -1.214325 16 1 0 3.207699 -1.402048 -1.241793 17 16 0 -1.567796 0.346406 -0.933981 18 8 0 -2.813464 0.570884 -0.309271 19 8 0 -0.935706 -0.751250 -1.555400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091009 0.000000 3 C 1.348613 2.130472 0.000000 4 H 2.135769 2.491551 1.090830 0.000000 5 C 2.440105 3.442965 1.457320 2.185172 0.000000 6 H 3.396095 4.306846 2.184568 2.460800 1.088702 7 C 2.831276 3.922214 2.435609 3.393899 1.347419 8 H 3.921910 5.012826 3.440128 4.306921 2.130510 9 C 2.525153 3.499152 2.874159 3.963588 2.472097 10 C 1.473934 2.189652 2.471985 3.473974 2.880427 11 C 2.442575 2.640777 3.677736 4.575884 4.223431 12 H 2.704838 2.443019 4.048677 4.769079 4.883594 13 H 3.452422 3.720890 4.602139 5.562675 4.923114 14 C 3.779061 4.659235 4.216725 5.305295 3.676462 15 H 4.219671 4.926618 4.918715 6.003763 4.602795 16 H 4.661297 5.613554 4.874355 5.935307 4.043004 17 S 2.914585 3.340264 3.039506 3.532994 3.381156 18 O 3.385183 3.504668 3.302294 3.349102 3.948183 19 O 3.513154 4.247547 3.415792 4.090410 3.130269 6 7 8 9 10 6 H 0.000000 7 C 2.134789 0.000000 8 H 2.493965 1.091071 0.000000 9 C 3.473308 1.474640 2.188893 0.000000 10 C 3.967674 2.528748 3.500687 1.487717 0.000000 11 C 5.309906 3.783122 4.660702 2.487579 1.343560 12 H 5.942414 4.666303 5.615868 3.487801 2.137761 13 H 6.006405 4.221709 4.925394 2.771591 2.140076 14 C 4.574286 2.442089 2.638036 1.343347 2.485668 15 H 5.562353 3.453006 3.718124 2.141268 2.770859 16 H 4.763274 2.700367 2.435325 2.136317 3.486054 17 S 4.008853 3.582084 4.312835 3.535655 3.186375 18 O 4.359181 4.544061 5.319970 4.689930 4.134202 19 O 3.668630 2.963971 3.392006 3.124853 3.400508 11 12 13 14 15 11 C 0.000000 12 H 1.079520 0.000000 13 H 1.080183 1.799848 0.000000 14 C 2.943134 4.022550 2.700273 0.000000 15 H 2.701464 3.723527 2.082259 1.080171 0.000000 16 H 4.023524 5.102942 3.723937 1.080509 1.801397 17 S 3.890123 4.226217 4.561653 4.461121 4.932664 18 O 4.821424 4.913929 5.638620 5.752199 6.238702 19 O 4.252552 4.880180 4.704070 3.827589 4.455346 16 17 18 19 16 H 0.000000 17 S 5.094820 0.000000 18 O 6.404410 1.411504 0.000000 19 O 4.205912 1.410868 2.612825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3990815 0.7919314 0.7682251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6081230802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000359 -0.000099 0.000365 Rot= 1.000000 0.000060 -0.000024 -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) = -0.106301558346E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.75D-07 Max=9.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.23D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 0.000351291 -0.000099451 0.000392153 2 1 0.000023718 -0.000008729 0.000028272 3 6 0.000375351 -0.000123907 0.000386228 4 1 0.000025712 -0.000011316 0.000023565 5 6 0.000594897 -0.000112477 0.000608162 6 1 0.000061878 -0.000009022 0.000062569 7 6 0.000725824 -0.000110666 0.000746592 8 1 0.000082632 0.000000499 0.000096909 9 6 0.000411216 -0.000073098 0.000395336 10 6 0.000299886 -0.000074881 0.000331405 11 6 0.000094591 -0.000063407 0.000132461 12 1 -0.000000228 -0.000006744 0.000003179 13 1 0.000000999 -0.000002958 0.000004417 14 6 0.000120092 0.000002986 0.000077332 15 1 -0.000021172 -0.000004915 -0.000017199 16 1 0.000015680 0.000002087 0.000008387 17 16 -0.001618586 0.000099698 -0.001724651 18 8 -0.000152756 0.000326389 0.000136882 19 8 -0.001391025 0.000269912 -0.001692001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724651 RMS 0.000489609 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 = 0.000000034 at pt 68 Maximum DWI gradient std dev = 0.005071842 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 6.86416 # 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 0.091953 0.811073 1.425354 2 1 0 -0.282366 1.760402 1.811229 3 6 0 -0.447550 -0.363533 1.809512 4 1 0 -1.282128 -0.412056 2.510183 5 6 0 0.066068 -1.625116 1.291214 6 1 0 -0.423937 -2.539795 1.620723 7 6 0 1.100983 -1.639445 0.428628 8 1 0 1.482969 -2.573475 0.013806 9 6 0 1.771066 -0.403936 -0.017220 10 6 0 1.234355 0.884751 0.497022 11 6 0 1.744959 2.077845 0.149210 12 1 0 1.366031 3.018305 0.519773 13 1 0 2.581652 2.197602 -0.523385 14 6 0 2.819115 -0.471477 -0.854864 15 1 0 3.354581 0.393564 -1.217839 16 1 0 3.210650 -1.401917 -1.240178 17 16 0 -1.576698 0.347061 -0.943707 18 8 0 -2.815646 0.574556 -0.307497 19 8 0 -0.950980 -0.748630 -1.574081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090981 0.000000 3 C 1.348459 2.130349 0.000000 4 H 2.135649 2.491512 1.090786 0.000000 5 C 2.440016 3.442899 1.457404 2.185185 0.000000 6 H 3.395972 4.306742 2.184563 2.460671 1.088724 7 C 2.831367 3.922269 2.435722 3.393901 1.347333 8 H 3.922060 5.012946 3.440248 4.306900 2.130437 9 C 2.525210 3.499166 2.874167 3.963561 2.471901 10 C 1.473876 2.189600 2.471771 3.473790 2.880116 11 C 2.442475 2.640668 3.677503 4.575703 4.223123 12 H 2.704667 2.442824 4.048374 4.768842 4.883275 13 H 3.452340 3.720776 4.601944 5.562522 4.922815 14 C 3.779118 4.659240 4.216830 5.305399 3.676384 15 H 4.219659 4.926549 4.918765 6.003852 4.602687 16 H 4.661400 5.613600 4.874554 5.935493 4.043038 17 S 2.934647 3.355965 3.059433 3.548575 3.403386 18 O 3.393059 3.508950 3.312041 3.356248 3.962160 19 O 3.537936 4.266451 3.442447 4.111466 3.164258 6 7 8 9 10 6 H 0.000000 7 C 2.134737 0.000000 8 H 2.493914 1.091056 0.000000 9 C 3.473152 1.474542 2.188804 0.000000 10 C 3.967387 2.528643 3.500662 1.487689 0.000000 11 C 5.309620 3.782992 4.660660 2.487493 1.343563 12 H 5.942100 4.666175 5.615842 3.487714 2.137734 13 H 6.006139 4.221569 4.925328 2.771508 2.140098 14 C 4.574261 2.442024 2.637854 1.343360 2.485642 15 H 5.562304 3.452924 3.717957 2.141265 2.770807 16 H 4.763375 2.700376 2.435140 2.136351 3.486037 17 S 4.029776 3.605479 4.336810 3.553856 3.204190 18 O 4.374642 4.558910 5.337736 4.698897 4.140771 19 O 3.700381 3.002490 3.431553 3.154705 3.425361 11 12 13 14 15 11 C 0.000000 12 H 1.079522 0.000000 13 H 1.080177 1.799852 0.000000 14 C 2.942961 4.022394 2.700046 0.000000 15 H 2.701205 3.723290 2.081883 1.080171 0.000000 16 H 4.023356 5.102784 3.723703 1.080502 1.801379 17 S 3.901729 4.235206 4.570892 4.472255 4.939112 18 O 4.823648 4.913522 5.640187 5.757111 6.239646 19 O 4.269284 4.893114 4.718447 3.848078 4.468711 16 17 18 19 16 H 0.000000 17 S 5.105440 0.000000 18 O 6.410350 1.411209 0.000000 19 O 4.225807 1.410472 2.613816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3925192 0.7861772 0.7641539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1721835999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000380 -0.000099 0.000385 Rot= 1.000000 0.000055 -0.000021 -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) = -0.108754271782E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.25D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.62D-07 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.08D-08 Max=4.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=2.09D-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 0.000313487 -0.000089416 0.000344694 2 1 0.000019695 -0.000008083 0.000023115 3 6 0.000365580 -0.000114478 0.000373613 4 1 0.000026461 -0.000010640 0.000025047 5 6 0.000558943 -0.000102246 0.000569928 6 1 0.000059097 -0.000007783 0.000059171 7 6 0.000644939 -0.000093804 0.000652384 8 1 0.000072047 0.000000331 0.000082303 9 6 0.000367270 -0.000062876 0.000349176 10 6 0.000270839 -0.000066447 0.000295207 11 6 0.000109342 -0.000055434 0.000144254 12 1 0.000002459 -0.000005903 0.000005955 13 1 0.000004126 -0.000002516 0.000007177 14 6 0.000128683 0.000000750 0.000089704 15 1 -0.000015633 -0.000004461 -0.000012200 16 1 0.000016125 0.000001708 0.000009752 17 16 -0.001522652 0.000106323 -0.001623131 18 8 -0.000131411 0.000285581 0.000120663 19 8 -0.001289396 0.000229396 -0.001516811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623131 RMS 0.000451344 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 = 0.000000034 at pt 68 Maximum DWI gradient std dev = 0.005048906 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 7.15673 # 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 0.096964 0.809551 1.430886 2 1 0 -0.278770 1.758843 1.815397 3 6 0 -0.441497 -0.365167 1.815673 4 1 0 -1.276830 -0.414027 2.515352 5 6 0 0.075221 -1.626786 1.300346 6 1 0 -0.412538 -2.541817 1.632267 7 6 0 1.111088 -1.640915 0.439018 8 1 0 1.496924 -2.575220 0.028439 9 6 0 1.776719 -0.404822 -0.011557 10 6 0 1.238626 0.883627 0.501762 11 6 0 1.746919 2.077046 0.151681 12 1 0 1.366723 3.017402 0.521209 13 1 0 2.582815 2.197226 -0.521820 14 6 0 2.821465 -0.471542 -0.853402 15 1 0 3.353064 0.394083 -1.220643 16 1 0 3.213899 -1.401808 -1.238203 17 16 0 -1.585814 0.347791 -0.953731 18 8 0 -2.817799 0.578090 -0.305737 19 8 0 -0.966417 -0.746243 -1.592351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090954 0.000000 3 C 1.348319 2.130235 0.000000 4 H 2.135537 2.491471 1.090742 0.000000 5 C 2.439928 3.442829 1.457477 2.185192 0.000000 6 H 3.395853 4.306636 2.184555 2.460555 1.088743 7 C 2.831437 3.922305 2.435822 3.393902 1.347259 8 H 3.922170 5.013024 3.440351 4.306878 2.130379 9 C 2.525257 3.499178 2.874165 3.963523 2.471716 10 C 1.473822 2.189550 2.471571 3.473610 2.879830 11 C 2.442389 2.640572 3.677288 4.575527 4.222840 12 H 2.704516 2.442650 4.048095 4.768614 4.882981 13 H 3.452269 3.720676 4.601760 5.562366 4.922538 14 C 3.779164 4.659245 4.216895 5.305453 3.676285 15 H 4.219646 4.926492 4.918777 6.003884 4.602559 16 H 4.661484 5.613637 4.874700 5.935616 4.043036 17 S 2.954888 3.371573 3.080157 3.565162 3.426201 18 O 3.400776 3.512841 3.322186 3.364138 3.976248 19 O 3.562476 4.284981 3.469205 4.132789 3.198134 6 7 8 9 10 6 H 0.000000 7 C 2.134690 0.000000 8 H 2.493877 1.091041 0.000000 9 C 3.473003 1.474452 2.188723 0.000000 10 C 3.967121 2.528540 3.500624 1.487663 0.000000 11 C 5.309358 3.782867 4.660608 2.487409 1.343566 12 H 5.941812 4.666050 5.615798 3.487629 2.137705 13 H 6.005893 4.221435 4.925259 2.771428 2.140118 14 C 4.574206 2.441961 2.637710 1.343372 2.485625 15 H 5.562226 3.452846 3.717824 2.141261 2.770773 16 H 4.763429 2.700381 2.435011 2.136382 3.486028 17 S 4.051394 3.628771 4.360266 3.572219 3.222272 18 O 4.390326 4.573270 5.354612 4.707680 4.147287 19 O 3.732161 3.040217 3.469894 3.184379 3.450217 11 12 13 14 15 11 C 0.000000 12 H 1.079523 0.000000 13 H 1.080170 1.799855 0.000000 14 C 2.942812 4.022258 2.699856 0.000000 15 H 2.700989 3.723091 2.081577 1.080171 0.000000 16 H 4.023212 5.102647 3.723508 1.080495 1.801360 17 S 3.913997 4.244967 4.580876 4.483913 4.946301 18 O 4.826256 4.913685 5.642245 5.762201 6.241030 19 O 4.286584 4.906700 4.733613 3.869051 4.482903 16 17 18 19 16 H 0.000000 17 S 5.116567 0.000000 18 O 6.416453 1.410930 0.000000 19 O 4.246201 1.410106 2.614737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3860968 0.7804383 0.7599553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7380130441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000398 -0.000096 0.000402 Rot= 1.000000 0.000051 -0.000018 -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) = -0.111000461242E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.05D-08 Max=4.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=9.81D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284672 -0.000080430 0.000309428 2 1 0.000017086 -0.000007542 0.000019733 3 6 0.000353224 -0.000104519 0.000359310 4 1 0.000026697 -0.000009869 0.000025884 5 6 0.000520772 -0.000092017 0.000528939 6 1 0.000055660 -0.000006608 0.000055102 7 6 0.000572678 -0.000079329 0.000570243 8 1 0.000062802 0.000000133 0.000069814 9 6 0.000329260 -0.000053801 0.000309764 10 6 0.000247064 -0.000058607 0.000266092 11 6 0.000118850 -0.000048192 0.000150855 12 1 0.000004514 -0.000005125 0.000008011 13 1 0.000006153 -0.000002114 0.000008897 14 6 0.000132871 0.000000017 0.000096903 15 1 -0.000011150 -0.000003895 -0.000008259 16 1 0.000016055 0.000001496 0.000010382 17 16 -0.001434728 0.000110444 -0.001529420 18 8 -0.000110866 0.000249316 0.000104808 19 8 -0.001191611 0.000190640 -0.001356485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529420 RMS 0.000416444 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.005146879 at pt 95 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 7.44930 # 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 0.101978 0.808067 1.436361 2 1 0 -0.275283 1.757318 1.819393 3 6 0 -0.435138 -0.366801 1.822126 4 1 0 -1.271006 -0.416017 2.521073 5 6 0 0.084496 -1.628415 1.309550 6 1 0 -0.400941 -2.543799 1.643948 7 6 0 1.120869 -1.642277 0.448928 8 1 0 1.510120 -2.576770 0.042060 9 6 0 1.782281 -0.405640 -0.006078 10 6 0 1.242906 0.882561 0.506449 11 6 0 1.749182 2.076281 0.154463 12 1 0 1.367872 3.016516 0.523153 13 1 0 2.584389 2.196873 -0.519806 14 6 0 2.824041 -0.471603 -0.851691 15 1 0 3.352073 0.394551 -1.222807 16 1 0 3.217374 -1.401698 -1.235965 17 16 0 -1.595149 0.348585 -0.964072 18 8 0 -2.819910 0.581486 -0.304002 19 8 0 -0.981967 -0.744123 -1.610164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090925 0.000000 3 C 1.348192 2.130128 0.000000 4 H 2.135431 2.491427 1.090699 0.000000 5 C 2.439842 3.442756 1.457541 2.185196 0.000000 6 H 3.395736 4.306528 2.184545 2.460450 1.088761 7 C 2.831492 3.922329 2.435913 3.393901 1.347193 8 H 3.922252 5.013073 3.440440 4.306857 2.130331 9 C 2.525298 3.499186 2.874158 3.963478 2.471543 10 C 1.473771 2.189502 2.471385 3.473438 2.879563 11 C 2.442316 2.640489 3.677091 4.575361 4.222579 12 H 2.704382 2.442493 4.047840 4.768400 4.882710 13 H 3.452208 3.720589 4.601588 5.562213 4.922280 14 C 3.779201 4.659248 4.216934 5.305472 3.676177 15 H 4.219631 4.926442 4.918764 6.003875 4.602421 16 H 4.661553 5.613666 4.874811 5.935694 4.043015 17 S 2.975474 3.387367 3.101662 3.582726 3.449506 18 O 3.408465 3.516606 3.332688 3.372709 3.990337 19 O 3.586857 4.303309 3.495999 4.154313 3.231725 6 7 8 9 10 6 H 0.000000 7 C 2.134648 0.000000 8 H 2.493850 1.091025 0.000000 9 C 3.472861 1.474369 2.188651 0.000000 10 C 3.966873 2.528440 3.500576 1.487640 0.000000 11 C 5.309118 3.782745 4.660544 2.487328 1.343568 12 H 5.941547 4.665926 5.615740 3.487545 2.137676 13 H 6.005664 4.221305 4.925183 2.771349 2.140138 14 C 4.574136 2.441901 2.637595 1.343383 2.485617 15 H 5.562131 3.452772 3.717719 2.141258 2.770752 16 H 4.763455 2.700385 2.434925 2.136410 3.486025 17 S 4.073547 3.651966 4.383229 3.590771 3.240697 18 O 4.406055 4.587131 5.370615 4.716284 4.153788 19 O 3.763731 3.077086 3.506984 3.213834 3.475084 11 12 13 14 15 11 C 0.000000 12 H 1.079524 0.000000 13 H 1.080163 1.799859 0.000000 14 C 2.942683 4.022139 2.699694 0.000000 15 H 2.700805 3.722920 2.081325 1.080170 0.000000 16 H 4.023085 5.102526 3.723341 1.080488 1.801340 17 S 3.926907 4.255489 4.591522 4.496063 4.954196 18 O 4.829203 4.914374 5.644687 5.767422 6.242798 19 O 4.304388 4.920892 4.749445 3.890405 4.497835 16 17 18 19 16 H 0.000000 17 S 5.128137 0.000000 18 O 6.422646 1.410666 0.000000 19 O 4.266954 1.409764 2.615594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3798074 0.7747234 0.7556360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3058751793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000414 -0.000093 0.000416 Rot= 1.000000 0.000046 -0.000017 -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) = -0.113059327093E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=9.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.02D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=9.65D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.05D-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 0.000263351 -0.000072188 0.000284107 2 1 0.000015588 -0.000006999 0.000017797 3 6 0.000339286 -0.000094433 0.000344276 4 1 0.000026561 -0.000009042 0.000026249 5 6 0.000481683 -0.000082003 0.000486772 6 1 0.000051767 -0.000005562 0.000050633 7 6 0.000508106 -0.000066834 0.000498619 8 1 0.000054693 -0.000000067 0.000059137 9 6 0.000296361 -0.000045668 0.000276159 10 6 0.000227712 -0.000051279 0.000242926 11 6 0.000124079 -0.000041589 0.000153424 12 1 0.000006045 -0.000004409 0.000009493 13 1 0.000007301 -0.000001746 0.000009786 14 6 0.000133471 0.000000332 0.000100180 15 1 -0.000007561 -0.000003270 -0.000005174 16 1 0.000015572 0.000001388 0.000010452 17 16 -0.001354065 0.000112130 -0.001442794 18 8 -0.000091106 0.000217211 0.000089369 19 8 -0.001098843 0.000154026 -0.001211411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442794 RMS 0.000384741 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 = 0.000000036 at pt 35 Maximum DWI gradient std dev = 0.005379809 at pt 95 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 7.74188 # 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 0.107084 0.806625 1.441896 2 1 0 -0.271725 1.755827 1.823439 3 6 0 -0.428497 -0.368415 1.828860 4 1 0 -1.264696 -0.418007 2.527315 5 6 0 0.093814 -1.629987 1.318745 6 1 0 -0.389295 -2.545716 1.655609 7 6 0 1.130319 -1.643531 0.458367 8 1 0 1.522568 -2.578140 0.054699 9 6 0 1.787762 -0.406388 -0.000754 10 6 0 1.247232 0.881557 0.511138 11 6 0 1.751709 2.075558 0.157519 12 1 0 1.369440 3.015658 0.525561 13 1 0 2.586269 2.196558 -0.517467 14 6 0 2.826808 -0.471643 -0.849771 15 1 0 3.351562 0.394993 -1.224390 16 1 0 3.221006 -1.401566 -1.233552 17 16 0 -1.604705 0.349427 -0.974744 18 8 0 -2.821964 0.584744 -0.302305 19 8 0 -0.997587 -0.742301 -1.627490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090896 0.000000 3 C 1.348076 2.130026 0.000000 4 H 2.135331 2.491382 1.090655 0.000000 5 C 2.439758 3.442683 1.457597 2.185197 0.000000 6 H 3.395624 4.306421 2.184535 2.460355 1.088776 7 C 2.831537 3.922343 2.435996 3.393900 1.347136 8 H 3.922313 5.013102 3.440521 4.306837 2.130292 9 C 2.525335 3.499191 2.874148 3.963428 2.471381 10 C 1.473724 2.189454 2.471212 3.473272 2.879315 11 C 2.442254 2.640417 3.676912 4.575205 4.222336 12 H 2.704263 2.442353 4.047607 4.768202 4.882456 13 H 3.452155 3.720512 4.601429 5.562066 4.922037 14 C 3.779233 4.659246 4.216957 5.305468 3.676068 15 H 4.219616 4.926392 4.918737 6.003840 4.602282 16 H 4.661613 5.613688 4.874898 5.935742 4.042984 17 S 2.996565 3.403619 3.123933 3.601247 3.473203 18 O 3.416254 3.520503 3.343511 3.381914 4.004323 19 O 3.611177 4.321623 3.522784 4.175993 3.264880 6 7 8 9 10 6 H 0.000000 7 C 2.134609 0.000000 8 H 2.493829 1.091009 0.000000 9 C 3.472727 1.474294 2.188586 0.000000 10 C 3.966641 2.528344 3.500521 1.487619 0.000000 11 C 5.308893 3.782625 4.660470 2.487249 1.343570 12 H 5.941300 4.665805 5.615669 3.487464 2.137646 13 H 6.005448 4.221175 4.925096 2.771270 2.140157 14 C 4.574060 2.441847 2.637506 1.343393 2.485615 15 H 5.562030 3.452704 3.717634 2.141254 2.770741 16 H 4.763465 2.700390 2.434873 2.136436 3.486026 17 S 4.096075 3.675057 4.405705 3.609535 3.259532 18 O 4.421661 4.600476 5.385745 4.724706 4.160306 19 O 3.794874 3.113037 3.542774 3.243035 3.499980 11 12 13 14 15 11 C 0.000000 12 H 1.079524 0.000000 13 H 1.080156 1.799862 0.000000 14 C 2.942567 4.022030 2.699552 0.000000 15 H 2.700648 3.722771 2.081118 1.080169 0.000000 16 H 4.022972 5.102415 3.723193 1.080480 1.801320 17 S 3.940439 4.266760 4.602745 4.508667 4.962759 18 O 4.832438 4.915545 5.647409 5.772720 6.244892 19 O 4.322640 4.935656 4.765823 3.912045 4.513427 16 17 18 19 16 H 0.000000 17 S 5.140082 0.000000 18 O 6.428852 1.410415 0.000000 19 O 4.287930 1.409446 2.616393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3736416 0.7690404 0.7512042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.8759708558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000427 -0.000089 0.000428 Rot= 1.000000 0.000040 -0.000016 -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) = -0.114948920263E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.30D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.99D-08 Max=4.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248077 -0.000064458 0.000266644 2 1 0.000014936 -0.000006391 0.000016997 3 6 0.000324652 -0.000084539 0.000329362 4 1 0.000026188 -0.000008191 0.000026313 5 6 0.000442744 -0.000072370 0.000444806 6 1 0.000047613 -0.000004683 0.000046008 7 6 0.000450261 -0.000055968 0.000435994 8 1 0.000047547 -0.000000262 0.000049984 9 6 0.000267746 -0.000038307 0.000247459 10 6 0.000211933 -0.000044404 0.000224604 11 6 0.000125999 -0.000035542 0.000153017 12 1 0.000007157 -0.000003754 0.000010531 13 1 0.000007772 -0.000001405 0.000010040 14 6 0.000131324 0.000001342 0.000100633 15 1 -0.000004695 -0.000002620 -0.000002758 16 1 0.000014783 0.000001340 0.000010120 17 16 -0.001280023 0.000111501 -0.001362608 18 8 -0.000072058 0.000188880 0.000074410 19 8 -0.001011955 0.000119832 -0.001081557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362608 RMS 0.000356065 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.005759111 at pt 95 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 8.03445 # 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 0.112362 0.805235 1.447601 2 1 0 -0.267928 1.754371 1.827744 3 6 0 -0.421592 -0.369992 1.835868 4 1 0 -1.257930 -0.419973 2.534061 5 6 0 0.103101 -1.631484 1.327861 6 1 0 -0.377734 -2.547547 1.667107 7 6 0 1.139423 -1.644673 0.467336 8 1 0 1.534263 -2.579336 0.066372 9 6 0 1.793168 -0.407061 0.004438 10 6 0 1.251635 0.880620 0.515880 11 6 0 1.754466 2.074887 0.160812 12 1 0 1.371396 3.014841 0.528396 13 1 0 2.588358 2.196291 -0.514913 14 6 0 2.829727 -0.471648 -0.847680 15 1 0 3.351490 0.395428 -1.225438 16 1 0 3.224721 -1.401396 -1.231043 17 16 0 -1.614480 0.350298 -0.985755 18 8 0 -2.823943 0.587866 -0.300659 19 8 0 -1.013240 -0.740807 -1.644312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090866 0.000000 3 C 1.347968 2.129929 0.000000 4 H 2.135235 2.491336 1.090611 0.000000 5 C 2.439676 3.442609 1.457647 2.185196 0.000000 6 H 3.395515 4.306316 2.184524 2.460269 1.088789 7 C 2.831576 3.922352 2.436074 3.393898 1.347086 8 H 3.922361 5.013117 3.440593 4.306818 2.130259 9 C 2.525369 3.499193 2.874138 3.963377 2.471231 10 C 1.473679 2.189407 2.471050 3.473113 2.879081 11 C 2.442201 2.640355 3.676748 4.575059 4.222108 12 H 2.704157 2.442228 4.047393 4.768018 4.882218 13 H 3.452109 3.720445 4.601281 5.561925 4.921807 14 C 3.779261 4.659241 4.216970 5.305448 3.675960 15 H 4.219600 4.926341 4.918700 6.003787 4.602145 16 H 4.661666 5.613702 4.874970 5.935770 4.042950 17 S 3.018306 3.420584 3.146960 3.620711 3.497193 18 O 3.424259 3.524776 3.354628 3.391721 4.018105 19 O 3.635540 4.340113 3.549536 4.197810 3.297473 6 7 8 9 10 6 H 0.000000 7 C 2.134572 0.000000 8 H 2.493812 1.090993 0.000000 9 C 3.472602 1.474225 2.188526 0.000000 10 C 3.966421 2.528251 3.500462 1.487601 0.000000 11 C 5.308682 3.782507 4.660387 2.487171 1.343572 12 H 5.941067 4.665684 5.615586 3.487383 2.137615 13 H 6.005241 4.221046 4.925000 2.771191 2.140176 14 C 4.573982 2.441798 2.637435 1.343403 2.485619 15 H 5.561927 3.452642 3.717567 2.141250 2.770738 16 H 4.763468 2.700397 2.434847 2.136460 3.486030 17 S 4.118825 3.698022 4.427676 3.628518 3.278836 18 O 4.436986 4.613276 5.399985 4.732936 4.166866 19 O 3.825398 3.148013 3.577205 3.271956 3.524928 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080148 1.799865 0.000000 14 C 2.942463 4.021930 2.699425 0.000000 15 H 2.700511 3.722638 2.080943 1.080166 0.000000 16 H 4.022867 5.102312 3.723057 1.080471 1.801299 17 S 3.954570 4.278773 4.614459 4.521686 4.971956 18 O 4.835909 4.917155 5.650304 5.778044 6.247257 19 O 4.341291 4.950964 4.782636 3.933887 4.529609 16 17 18 19 16 H 0.000000 17 S 5.152327 0.000000 18 O 6.434991 1.410175 0.000000 19 O 4.309001 1.409148 2.617140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3675879 0.7633972 0.7466702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4484874744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000437 -0.000083 0.000437 Rot= 1.000000 0.000035 -0.000016 -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) = -0.116686265018E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.20D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.72D-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 0.000237514 -0.000057102 0.000255191 2 1 0.000014896 -0.000005697 0.000017038 3 6 0.000310044 -0.000075045 0.000315243 4 1 0.000025689 -0.000007345 0.000026208 5 6 0.000404834 -0.000063240 0.000404146 6 1 0.000043357 -0.000003978 0.000041415 7 6 0.000398245 -0.000046464 0.000381012 8 1 0.000041197 -0.000000445 0.000042087 9 6 0.000242643 -0.000031582 0.000222824 10 6 0.000198952 -0.000037945 0.000210121 11 6 0.000125485 -0.000029974 0.000150546 12 1 0.000007953 -0.000003156 0.000011238 13 1 0.000007743 -0.000001088 0.000009841 14 6 0.000127226 0.000002791 0.000099197 15 1 -0.000002395 -0.000001964 -0.000000854 16 1 0.000013787 0.000001327 0.000009524 17 16 -0.001211914 0.000108630 -0.001288341 18 8 -0.000053689 0.000163951 0.000060025 19 8 -0.000931566 0.000088324 -0.000966461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288341 RMS 0.000330236 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 = 0.000000032 at pt 45 Maximum DWI gradient std dev = 0.006290136 at pt 143 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 8.32702 # 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 0.117885 0.803906 1.453575 2 1 0 -0.263740 1.752958 1.832500 3 6 0 -0.414435 -0.371514 1.843153 4 1 0 -1.250722 -0.421895 2.541310 5 6 0 0.112287 -1.632890 1.336833 6 1 0 -0.366384 -2.549270 1.678316 7 6 0 1.148156 -1.645699 0.475826 8 1 0 1.545181 -2.580363 0.077074 9 6 0 1.798500 -0.407654 0.009515 10 6 0 1.256140 0.879757 0.520717 11 6 0 1.757420 2.074280 0.164311 12 1 0 1.373712 3.014078 0.531630 13 1 0 2.590567 2.196085 -0.512248 14 6 0 2.832766 -0.471606 -0.845446 15 1 0 3.351825 0.395873 -1.225985 16 1 0 3.228456 -1.401172 -1.228507 17 16 0 -1.624467 0.351177 -0.997106 18 8 0 -2.825824 0.590853 -0.299076 19 8 0 -1.028892 -0.739670 -1.660625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090835 0.000000 3 C 1.347868 2.129837 0.000000 4 H 2.135144 2.491291 1.090568 0.000000 5 C 2.439597 3.442535 1.457692 2.185193 0.000000 6 H 3.395410 4.306213 2.184514 2.460190 1.088801 7 C 2.831610 3.922357 2.436149 3.393897 1.347041 8 H 3.922399 5.013122 3.440661 4.306800 2.130231 9 C 2.525402 3.499193 2.874129 3.963325 2.471092 10 C 1.473636 2.189359 2.470899 3.472961 2.878861 11 C 2.442157 2.640301 3.676598 4.574925 4.221893 12 H 2.704060 2.442117 4.047196 4.767848 4.881993 13 H 3.452069 3.720386 4.601143 5.561792 4.921588 14 C 3.779287 4.659231 4.216978 5.305419 3.675858 15 H 4.219586 4.926289 4.918659 6.003724 4.602013 16 H 4.661715 5.613709 4.875033 5.935785 4.042916 17 S 3.040821 3.438494 3.170730 3.641115 3.521379 18 O 3.432579 3.529643 3.366020 3.402117 4.031591 19 O 3.660050 4.358965 3.576249 4.219769 3.329398 6 7 8 9 10 6 H 0.000000 7 C 2.134538 0.000000 8 H 2.493797 1.090977 0.000000 9 C 3.472483 1.474161 2.188470 0.000000 10 C 3.966213 2.528162 3.500400 1.487585 0.000000 11 C 5.308481 3.782392 4.660296 2.487095 1.343574 12 H 5.940846 4.665566 5.615496 3.487305 2.137584 13 H 6.005041 4.220918 4.924895 2.771112 2.140194 14 C 4.573907 2.441755 2.637380 1.343411 2.485625 15 H 5.561826 3.452585 3.717514 2.141246 2.770741 16 H 4.763467 2.700406 2.434840 2.136481 3.486036 17 S 4.141648 3.720817 4.449097 3.647713 3.298648 18 O 4.451886 4.625489 5.413297 4.740951 4.173482 19 O 3.855139 3.181957 3.610209 3.300568 3.549953 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080139 1.799869 0.000000 14 C 2.942365 4.021836 2.699307 0.000000 15 H 2.700389 3.722517 2.080793 1.080163 0.000000 16 H 4.022767 5.102214 3.722928 1.080462 1.801277 17 S 3.969273 4.291520 4.626584 4.535074 4.981753 18 O 4.839567 4.919165 5.653273 5.783336 6.249842 19 O 4.360303 4.966800 4.799782 3.955854 4.546323 16 17 18 19 16 H 0.000000 17 S 5.164797 0.000000 18 O 6.440986 1.409947 0.000000 19 O 4.330049 1.408869 2.617837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3616341 0.7578017 0.7420460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0236420226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000445 -0.000076 0.000445 Rot= 1.000000 0.000029 -0.000016 -0.000031 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) = -0.118287377319E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.11D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.92D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=9.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230493 -0.000050055 0.000248155 2 1 0.000015283 -0.000004932 0.000017662 3 6 0.000295996 -0.000066089 0.000302347 4 1 0.000025154 -0.000006526 0.000026032 5 6 0.000368592 -0.000054667 0.000365600 6 1 0.000039135 -0.000003432 0.000036995 7 6 0.000351265 -0.000038090 0.000332495 8 1 0.000035509 -0.000000608 0.000035223 9 6 0.000220389 -0.000025393 0.000201541 10 6 0.000188097 -0.000031878 0.000198613 11 6 0.000123278 -0.000024832 0.000146745 12 1 0.000008519 -0.000002612 0.000011705 13 1 0.000007352 -0.000000797 0.000009348 14 6 0.000121862 0.000004489 0.000096615 15 1 -0.000000524 -0.000001313 0.000000666 16 1 0.000012668 0.000001333 0.000008773 17 16 -0.001149110 0.000103645 -0.001219477 18 8 -0.000035957 0.000142079 0.000046303 19 8 -0.000858000 0.000059678 -0.000865342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219477 RMS 0.000307056 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 = 0.000000030 at pt 45 Maximum DWI gradient std dev = 0.006967716 at pt 143 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 8.61959 # 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 0.123712 0.802650 1.459906 2 1 0 -0.259029 1.751599 1.837870 3 6 0 -0.407037 -0.372962 1.850721 4 1 0 -1.243079 -0.423752 2.549074 5 6 0 0.121309 -1.634191 1.345608 6 1 0 -0.355354 -2.550868 1.689130 7 6 0 1.156484 -1.646604 0.483824 8 1 0 1.555283 -2.581225 0.086787 9 6 0 1.803750 -0.408158 0.014486 10 6 0 1.260765 0.878976 0.525684 11 6 0 1.760542 2.073745 0.167990 12 1 0 1.376365 3.013379 0.535239 13 1 0 2.592815 2.195951 -0.509557 14 6 0 2.835894 -0.471506 -0.843094 15 1 0 3.352543 0.396343 -1.226051 16 1 0 3.232148 -1.400885 -1.225998 17 16 0 -1.634649 0.352039 -1.008792 18 8 0 -2.827583 0.593708 -0.297568 19 8 0 -1.044512 -0.738909 -1.676438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090803 0.000000 3 C 1.347774 2.129749 0.000000 4 H 2.135056 2.491247 1.090524 0.000000 5 C 2.439522 3.442463 1.457733 2.185188 0.000000 6 H 3.395310 4.306115 2.184504 2.460119 1.088812 7 C 2.831643 3.922359 2.436220 3.393895 1.347002 8 H 3.922430 5.013120 3.440724 4.306782 2.130208 9 C 2.525435 3.499191 2.874122 3.963274 2.470962 10 C 1.473596 2.189310 2.470756 3.472815 2.878653 11 C 2.442118 2.640255 3.676461 4.574800 4.221690 12 H 2.703972 2.442017 4.047013 4.767691 4.881779 13 H 3.452034 3.720333 4.601015 5.561667 4.921379 14 C 3.779313 4.659217 4.216983 5.305384 3.675762 15 H 4.219574 4.926234 4.918618 6.003654 4.601889 16 H 4.661761 5.613712 4.875089 5.935791 4.042884 17 S 3.064206 3.457541 3.195228 3.662457 3.545659 18 O 3.441295 3.535290 3.377668 3.413099 4.044691 19 O 3.684808 4.378353 3.602936 4.241898 3.360570 6 7 8 9 10 6 H 0.000000 7 C 2.134505 0.000000 8 H 2.493784 1.090960 0.000000 9 C 3.472372 1.474103 2.188420 0.000000 10 C 3.966015 2.528078 3.500337 1.487572 0.000000 11 C 5.308289 3.782279 4.660201 2.487022 1.343576 12 H 5.940636 4.665451 5.615399 3.487228 2.137552 13 H 6.004849 4.220791 4.924785 2.771034 2.140211 14 C 4.573835 2.441717 2.637339 1.343420 2.485635 15 H 5.561730 3.452533 3.717472 2.141242 2.770748 16 H 4.763466 2.700417 2.434848 2.136499 3.486044 17 S 4.164403 3.743381 4.469899 3.667095 3.318991 18 O 4.466234 4.637064 5.425628 4.748721 4.180156 19 O 3.883965 3.214814 3.641706 3.328846 3.575080 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080130 1.799872 0.000000 14 C 2.942274 4.021747 2.699196 0.000000 15 H 2.700277 3.722405 2.080658 1.080160 0.000000 16 H 4.022671 5.102118 3.722803 1.080453 1.801256 17 S 3.984522 4.304993 4.639041 4.548784 4.992119 18 O 4.843361 4.921539 5.656221 5.788544 6.252599 19 O 4.379643 4.983154 4.817174 3.977879 4.563523 16 17 18 19 16 H 0.000000 17 S 5.177416 0.000000 18 O 6.446761 1.409728 0.000000 19 O 4.350970 1.408609 2.618490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3557684 0.7522624 0.7373460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6017159673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000451 -0.000069 0.000451 Rot= 1.000000 0.000023 -0.000016 -0.000028 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) = -0.119767195233E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.04D-07 Max=8.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.43D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.89D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.80D-09 Max=9.18D-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 0.000226011 -0.000043316 0.000244226 2 1 0.000015952 -0.000004136 0.000018647 3 6 0.000282842 -0.000057741 0.000290859 4 1 0.000024648 -0.000005751 0.000025839 5 6 0.000334450 -0.000046664 0.000329674 6 1 0.000035048 -0.000003011 0.000032837 7 6 0.000308662 -0.000030669 0.000289497 8 1 0.000030368 -0.000000733 0.000029222 9 6 0.000200454 -0.000019686 0.000183009 10 6 0.000178832 -0.000026189 0.000189360 11 6 0.000119960 -0.000020082 0.000142174 12 1 0.000008926 -0.000002120 0.000012005 13 1 0.000006704 -0.000000531 0.000008688 14 6 0.000115791 0.000006312 0.000093431 15 1 0.000001020 -0.000000684 0.000001902 16 1 0.000011495 0.000001359 0.000007957 17 16 -0.001090944 0.000096722 -0.001155474 18 8 -0.000018877 0.000122947 0.000033331 19 8 -0.000791341 0.000033973 -0.000777183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155474 RMS 0.000286302 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 = 0.000000027 at pt 47 Maximum DWI gradient std dev = 0.007777458 at pt 143 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 8.91216 # 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 0.129893 0.801479 1.466662 2 1 0 -0.253688 1.750304 1.843990 3 6 0 -0.399401 -0.374321 1.858584 4 1 0 -1.234999 -0.425524 2.557370 5 6 0 0.130110 -1.635374 1.354141 6 1 0 -0.344739 -2.552327 1.699462 7 6 0 1.164371 -1.647382 0.491309 8 1 0 1.564517 -2.581920 0.095481 9 6 0 1.808905 -0.408568 0.019357 10 6 0 1.265520 0.878284 0.530806 11 6 0 1.763805 2.073293 0.171825 12 1 0 1.379336 3.012756 0.539207 13 1 0 2.595035 2.195897 -0.506915 14 6 0 2.839082 -0.471338 -0.840639 15 1 0 3.353628 0.396848 -1.225647 16 1 0 3.235748 -1.400524 -1.223560 17 16 0 -1.645007 0.352856 -1.020797 18 8 0 -2.829193 0.596433 -0.296145 19 8 0 -1.060078 -0.738542 -1.691767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090770 0.000000 3 C 1.347687 2.129666 0.000000 4 H 2.134973 2.491207 1.090480 0.000000 5 C 2.439449 3.442393 1.457772 2.185181 0.000000 6 H 3.395215 4.306021 2.184494 2.460052 1.088821 7 C 2.831674 3.922360 2.436290 3.393894 1.346967 8 H 3.922458 5.013115 3.440785 4.306766 2.130188 9 C 2.525468 3.499187 2.874117 3.963224 2.470841 10 C 1.473559 2.189261 2.470623 3.472675 2.878457 11 C 2.442086 2.640215 3.676334 4.574684 4.221498 12 H 2.703891 2.441927 4.046845 4.767546 4.881576 13 H 3.452004 3.720286 4.600897 5.561550 4.921180 14 C 3.779340 4.659201 4.216989 5.305346 3.675673 15 H 4.219564 4.926179 4.918578 6.003583 4.601771 16 H 4.661807 5.613710 4.875142 5.935792 4.042856 17 S 3.088525 3.477879 3.220428 3.684734 3.569935 18 O 3.450467 3.541868 3.389559 3.424675 4.057325 19 O 3.709902 4.398432 3.629620 4.264240 3.390931 6 7 8 9 10 6 H 0.000000 7 C 2.134473 0.000000 8 H 2.493771 1.090944 0.000000 9 C 3.472267 1.474050 2.188373 0.000000 10 C 3.965827 2.527999 3.500274 1.487561 0.000000 11 C 5.308107 3.782171 4.660102 2.486950 1.343578 12 H 5.940435 4.665339 5.615299 3.487152 2.137520 13 H 6.004664 4.220668 4.924670 2.770956 2.140228 14 C 4.573767 2.441684 2.637307 1.343428 2.485647 15 H 5.561638 3.452486 3.717439 2.141237 2.770758 16 H 4.763464 2.700429 2.434867 2.136515 3.486053 17 S 4.186955 3.765637 4.489992 3.686624 3.339867 18 O 4.479916 4.647939 5.436910 4.756209 4.186879 19 O 3.911772 3.246534 3.671620 3.356768 3.600328 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080121 1.799876 0.000000 14 C 2.942186 4.021660 2.699088 0.000000 15 H 2.700173 3.722299 2.080533 1.080155 0.000000 16 H 4.022577 5.102024 3.722678 1.080443 1.801235 17 S 4.000282 4.319182 4.651756 4.562764 5.003024 18 O 4.847241 4.924241 5.659059 5.793613 6.255484 19 O 4.399285 5.000022 4.834734 3.999908 4.581176 16 17 18 19 16 H 0.000000 17 S 5.190108 0.000000 18 O 6.452243 1.409520 0.000000 19 O 4.371677 1.408365 2.619100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3499806 0.7467883 0.7325857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1830636823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000454 -0.000060 0.000457 Rot= 1.000000 0.000016 -0.000018 -0.000026 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) = -0.121139452166E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.97D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.85D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=9.03D-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 0.000223239 -0.000036916 0.000242306 2 1 0.000016801 -0.000003366 0.000019811 3 6 0.000270738 -0.000050049 0.000280737 4 1 0.000024210 -0.000005034 0.000025650 5 6 0.000302635 -0.000039200 0.000296622 6 1 0.000031168 -0.000002672 0.000028993 7 6 0.000269915 -0.000024058 0.000251249 8 1 0.000025688 -0.000000790 0.000023957 9 6 0.000182428 -0.000014422 0.000166760 10 6 0.000170715 -0.000020869 0.000181777 11 6 0.000115972 -0.000015695 0.000137236 12 1 0.000009224 -0.000001683 0.000012180 13 1 0.000005877 -0.000000293 0.000007969 14 6 0.000109440 0.000008165 0.000090020 15 1 0.000002314 -0.000000091 0.000002930 16 1 0.000010316 0.000001406 0.000007136 17 16 -0.001036744 0.000088069 -0.001095721 18 8 -0.000002486 0.000106271 0.000021181 19 8 -0.000731449 0.000011228 -0.000700793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095721 RMS 0.000267723 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 = 0.000000023 at pt 55 Maximum DWI gradient std dev = 0.008699220 at pt 143 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 9.20472 # 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 0.136460 0.800405 1.473895 2 1 0 -0.247635 1.749087 1.850962 3 6 0 -0.391536 -0.375576 1.866748 4 1 0 -1.226479 -0.427194 2.566216 5 6 0 0.138642 -1.636426 1.362396 6 1 0 -0.334619 -2.553633 1.709245 7 6 0 1.171778 -1.648026 0.498260 8 1 0 1.572833 -2.582448 0.103123 9 6 0 1.813951 -0.408877 0.024127 10 6 0 1.270407 0.877691 0.536099 11 6 0 1.767186 2.072933 0.175798 12 1 0 1.382611 3.012219 0.543521 13 1 0 2.597170 2.195932 -0.504377 14 6 0 2.842309 -0.471096 -0.838094 15 1 0 3.355068 0.397398 -1.224775 16 1 0 3.239213 -1.400082 -1.221223 17 16 0 -1.655513 0.353601 -1.033096 18 8 0 -2.830626 0.599033 -0.294817 19 8 0 -1.075569 -0.738580 -1.706639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090737 0.000000 3 C 1.347606 2.129589 0.000000 4 H 2.134893 2.491169 1.090436 0.000000 5 C 2.439381 3.442325 1.457807 2.185173 0.000000 6 H 3.395125 4.305932 2.184486 2.459992 1.088830 7 C 2.831706 3.922360 2.436358 3.393894 1.346935 8 H 3.922483 5.013107 3.440843 4.306750 2.130171 9 C 2.525503 3.499181 2.874114 3.963176 2.470728 10 C 1.473523 2.189212 2.470497 3.472541 2.878270 11 C 2.442058 2.640180 3.676218 4.574578 4.221316 12 H 2.703814 2.441845 4.046688 4.767412 4.881384 13 H 3.451978 3.720243 4.600788 5.561441 4.920992 14 C 3.779369 4.659183 4.216995 5.305309 3.675590 15 H 4.219558 4.926123 4.918541 6.003511 4.601661 16 H 4.661854 5.613706 4.875194 5.935791 4.042831 17 S 3.113809 3.499613 3.246295 3.707932 3.594103 18 O 3.460129 3.549483 3.401674 3.436850 4.069420 19 O 3.735410 4.419331 3.656333 4.286844 3.420440 6 7 8 9 10 6 H 0.000000 7 C 2.134442 0.000000 8 H 2.493758 1.090927 0.000000 9 C 3.472168 1.474001 2.188331 0.000000 10 C 3.965648 2.527925 3.500213 1.487552 0.000000 11 C 5.307933 3.782066 4.660003 2.486880 1.343581 12 H 5.940244 4.665231 5.615197 3.487079 2.137488 13 H 6.004488 4.220549 4.924554 2.770880 2.140245 14 C 4.573704 2.441656 2.637285 1.343435 2.485661 15 H 5.561551 3.452443 3.717413 2.141233 2.770771 16 H 4.763464 2.700441 2.434893 2.136529 3.486062 17 S 4.209181 3.787497 4.509278 3.706247 3.361257 18 O 4.492840 4.658055 5.447075 4.763370 4.193631 19 O 3.938488 3.277078 3.699882 3.384314 3.625715 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080112 1.799880 0.000000 14 C 2.942100 4.021574 2.698980 0.000000 15 H 2.700073 3.722196 2.080410 1.080150 0.000000 16 H 4.022483 5.101930 3.722553 1.080433 1.801214 17 S 4.016515 4.334071 4.664658 4.576959 5.014437 18 O 4.851158 4.927235 5.661711 5.798493 6.258457 19 O 4.419212 5.017406 4.852402 4.021901 4.599259 16 17 18 19 16 H 0.000000 17 S 5.202801 0.000000 18 O 6.457370 1.409320 0.000000 19 O 4.392102 1.408138 2.619670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3442634 0.7413890 0.7277813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7681100786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000456 -0.000050 0.000461 Rot= 1.000000 0.000010 -0.000019 -0.000023 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) = -0.122416526251E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.61D-03 Max=9.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.91D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.81D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.86D-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 0.000221492 -0.000030901 0.000241501 2 1 0.000017746 -0.000002682 0.000021000 3 6 0.000259683 -0.000043033 0.000271770 4 1 0.000023859 -0.000004388 0.000025454 5 6 0.000273231 -0.000032220 0.000266484 6 1 0.000027539 -0.000002374 0.000025485 7 6 0.000234623 -0.000018141 0.000217163 8 1 0.000021402 -0.000000746 0.000019340 9 6 0.000166009 -0.000009585 0.000152418 10 6 0.000163404 -0.000015918 0.000175386 11 6 0.000111627 -0.000011658 0.000132202 12 1 0.000009450 -0.000001303 0.000012263 13 1 0.000004927 -0.000000083 0.000007267 14 6 0.000103104 0.000009991 0.000086613 15 1 0.000003410 0.000000445 0.000003805 16 1 0.000009170 0.000001481 0.000006356 17 16 -0.000985858 0.000077960 -0.001039462 18 8 0.000013196 0.000091778 0.000009857 19 8 -0.000678014 -0.000008622 -0.000634904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039462 RMS 0.000251047 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 = 0.000000020 at pt 59 Maximum DWI gradient std dev = 0.009713390 at pt 143 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 9.49728 # 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 0.143433 0.799436 1.481636 2 1 0 -0.240817 1.747958 1.858852 3 6 0 -0.383448 -0.376713 1.875218 4 1 0 -1.217519 -0.428746 2.575628 5 6 0 0.146864 -1.637337 1.370343 6 1 0 -0.325057 -2.554776 1.718429 7 6 0 1.178669 -1.648531 0.504658 8 1 0 1.580181 -2.582809 0.109688 9 6 0 1.818869 -0.409078 0.028794 10 6 0 1.275424 0.877203 0.541571 11 6 0 1.770663 2.072671 0.179894 12 1 0 1.386175 3.011777 0.548166 13 1 0 2.599177 2.196062 -0.501986 14 6 0 2.845556 -0.470772 -0.835466 15 1 0 3.356856 0.398000 -1.223436 16 1 0 3.242510 -1.399555 -1.219008 17 16 0 -1.666133 0.354246 -1.045654 18 8 0 -2.831855 0.601513 -0.293589 19 8 0 -1.090977 -0.739024 -1.721091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090703 0.000000 3 C 1.347531 2.129517 0.000000 4 H 2.134817 2.491136 1.090393 0.000000 5 C 2.439316 3.442261 1.457841 2.185164 0.000000 6 H 3.395040 4.305849 2.184479 2.459935 1.088838 7 C 2.831739 3.922362 2.436424 3.393893 1.346907 8 H 3.922508 5.013098 3.440900 4.306736 2.130157 9 C 2.525538 3.499175 2.874114 3.963131 2.470623 10 C 1.473490 2.189162 2.470380 3.472414 2.878094 11 C 2.442035 2.640149 3.676112 4.574479 4.221144 12 H 2.703743 2.441769 4.046542 4.767287 4.881202 13 H 3.451955 3.720204 4.600687 5.561339 4.920814 14 C 3.779399 4.659164 4.217004 5.305272 3.675515 15 H 4.219556 4.926067 4.918507 6.003441 4.601559 16 H 4.661901 5.613700 4.875244 5.935789 4.042810 17 S 3.140051 3.522800 3.272778 3.732025 3.618066 18 O 3.470293 3.558204 3.413993 3.449625 4.080917 19 O 3.761395 4.441154 3.683111 4.309765 3.449084 6 7 8 9 10 6 H 0.000000 7 C 2.134412 0.000000 8 H 2.493746 1.090912 0.000000 9 C 3.472075 1.473956 2.188292 0.000000 10 C 3.965478 2.527856 3.500154 1.487546 0.000000 11 C 5.307768 3.781967 4.659904 2.486812 1.343583 12 H 5.940063 4.665129 5.615095 3.487008 2.137455 13 H 6.004319 4.220435 4.924439 2.770806 2.140262 14 C 4.573646 2.441631 2.637269 1.343442 2.485675 15 H 5.561470 3.452404 3.717393 2.141228 2.770784 16 H 4.763466 2.700454 2.434925 2.136541 3.486071 17 S 4.230963 3.808869 4.527655 3.725902 3.383124 18 O 4.504931 4.667354 5.456060 4.770164 4.200386 19 O 3.964074 3.306426 3.726443 3.411476 3.651259 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080102 1.799884 0.000000 14 C 2.942015 4.021490 2.698873 0.000000 15 H 2.699976 3.722095 2.080288 1.080145 0.000000 16 H 4.022389 5.101837 3.722427 1.080424 1.801193 17 S 4.033178 4.349635 4.677685 4.591315 5.026325 18 O 4.855065 4.930487 5.664108 5.803138 6.261484 19 O 4.439410 5.035308 4.870132 4.043833 4.617760 16 17 18 19 16 H 0.000000 17 S 5.215424 0.000000 18 O 6.462088 1.409131 0.000000 19 O 4.412199 1.407928 2.620202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3386123 0.7360741 0.7229488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3573231859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000456 -0.000040 0.000465 Rot= 1.000000 0.000003 -0.000020 -0.000019 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) = -0.123609295543E-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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=9.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.86D-07 Max=8.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.77D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.66D-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 0.000220196 -0.000025318 0.000241074 2 1 0.000018732 -0.000002136 0.000022098 3 6 0.000249549 -0.000036707 0.000263617 4 1 0.000023591 -0.000003822 0.000025220 5 6 0.000246191 -0.000025668 0.000239160 6 1 0.000024187 -0.000002075 0.000022309 7 6 0.000202489 -0.000012824 0.000186768 8 1 0.000017464 -0.000000564 0.000015311 9 6 0.000150979 -0.000005165 0.000139681 10 6 0.000156645 -0.000011337 0.000169815 11 6 0.000107127 -0.000007956 0.000127220 12 1 0.000009626 -0.000000983 0.000012267 13 1 0.000003897 0.000000099 0.000006642 14 6 0.000096986 0.000011743 0.000083342 15 1 0.000004334 0.000000905 0.000004567 16 1 0.000008080 0.000001590 0.000005637 17 16 -0.000937552 0.000066679 -0.000985882 18 8 0.000028058 0.000079244 -0.000000619 19 8 -0.000630577 -0.000025704 -0.000578228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985882 RMS 0.000235981 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 = 0.000000017 at pt 71 Maximum DWI gradient std dev = 0.010787883 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 9.78985 # 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 0.150818 0.798582 1.489897 2 1 0 -0.233203 1.746927 1.867695 3 6 0 -0.375149 -0.377725 1.883990 4 1 0 -1.208124 -0.430170 2.585606 5 6 0 0.154742 -1.638100 1.377964 6 1 0 -0.316100 -2.555748 1.726982 7 6 0 1.185017 -1.648892 0.510491 8 1 0 1.586527 -2.583000 0.115160 9 6 0 1.823647 -0.409167 0.033355 10 6 0 1.280565 0.876827 0.547223 11 6 0 1.774219 2.072515 0.184099 12 1 0 1.390012 3.011438 0.553132 13 1 0 2.601023 2.196294 -0.499767 14 6 0 2.848807 -0.470362 -0.832761 15 1 0 3.358986 0.398659 -1.221631 16 1 0 3.245618 -1.398937 -1.216926 17 16 0 -1.676833 0.354764 -1.058428 18 8 0 -2.832855 0.603882 -0.292467 19 8 0 -1.106301 -0.739873 -1.735166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090670 0.000000 3 C 1.347460 2.129450 0.000000 4 H 2.134744 2.491107 1.090350 0.000000 5 C 2.439255 3.442200 1.457872 2.185154 0.000000 6 H 3.394960 4.305773 2.184473 2.459883 1.088845 7 C 2.831772 3.922364 2.436490 3.393893 1.346882 8 H 3.922532 5.013089 3.440955 4.306722 2.130145 9 C 2.525575 3.499168 2.874116 3.963087 2.470525 10 C 1.473460 2.189113 2.470270 3.472293 2.877927 11 C 2.442016 2.640122 3.676015 4.574389 4.220981 12 H 2.703675 2.441699 4.046406 4.767172 4.881029 13 H 3.451937 3.720168 4.600595 5.561245 4.920645 14 C 3.779431 4.659144 4.217014 5.305237 3.675446 15 H 4.219557 4.926011 4.918477 6.003374 4.601463 16 H 4.661949 5.613693 4.875295 5.935788 4.042792 17 S 3.167213 3.547447 3.299809 3.756966 3.641727 18 O 3.480953 3.568058 3.426490 3.462993 4.091767 19 O 3.787905 4.463976 3.709990 4.333054 3.476870 6 7 8 9 10 6 H 0.000000 7 C 2.134383 0.000000 8 H 2.493733 1.090896 0.000000 9 C 3.471988 1.473915 2.188256 0.000000 10 C 3.965317 2.527793 3.500099 1.487541 0.000000 11 C 5.307611 3.781873 4.659806 2.486747 1.343586 12 H 5.939891 4.665031 5.614995 3.486939 2.137423 13 H 6.004159 4.220326 4.924326 2.770733 2.140279 14 C 4.573594 2.441610 2.637260 1.343449 2.485690 15 H 5.561394 3.452370 3.717380 2.141224 2.770798 16 H 4.763470 2.700467 2.434962 2.136551 3.486081 17 S 4.252197 3.829665 4.545028 3.745523 3.405417 18 O 4.516136 4.675791 5.463818 4.776550 4.207113 19 O 3.988520 3.334582 3.751286 3.438260 3.676976 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080093 1.799889 0.000000 14 C 2.941932 4.021406 2.698766 0.000000 15 H 2.699881 3.721996 2.080165 1.080139 0.000000 16 H 4.022296 5.101743 3.722299 1.080414 1.801174 17 S 4.050222 4.365843 4.690777 4.605777 5.038654 18 O 4.858922 4.933961 5.666196 5.807512 6.264531 19 O 4.459877 5.053734 4.887898 4.065692 4.636676 16 17 18 19 16 H 0.000000 17 S 5.227917 0.000000 18 O 6.466354 1.408950 0.000000 19 O 4.431945 1.407733 2.620695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3330270 0.7308528 0.7181032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9511752420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000455 -0.000029 0.000468 Rot= 1.000000 -0.000003 -0.000022 -0.000016 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) = -0.124727031161E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.55D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.81D-07 Max=8.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.73D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.44D-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 0.000218879 -0.000020202 0.000240418 2 1 0.000019703 -0.000001765 0.000023012 3 6 0.000240126 -0.000031072 0.000255886 4 1 0.000023393 -0.000003341 0.000024906 5 6 0.000221395 -0.000019490 0.000214440 6 1 0.000021114 -0.000001743 0.000019450 7 6 0.000173296 -0.000008025 0.000159691 8 1 0.000013839 -0.000000215 0.000011826 9 6 0.000137178 -0.000001169 0.000128306 10 6 0.000150225 -0.000007133 0.000164735 11 6 0.000102614 -0.000004574 0.000122383 12 1 0.000009764 -0.000000723 0.000012199 13 1 0.000002825 0.000000253 0.000006129 14 6 0.000091192 0.000013395 0.000080253 15 1 0.000005107 0.000001270 0.000005241 16 1 0.000007062 0.000001735 0.000004997 17 16 -0.000891053 0.000054466 -0.000934142 18 8 0.000041964 0.000068464 -0.000010256 19 8 -0.000588622 -0.000040130 -0.000529472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934142 RMS 0.000222227 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 = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.011892337 at pt 143 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 10.08240 # 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 0.158609 0.797848 1.498671 2 1 0 -0.224790 1.745999 1.877492 3 6 0 -0.366653 -0.378603 1.893053 4 1 0 -1.198305 -0.431456 2.596141 5 6 0 0.162254 -1.638709 1.385244 6 1 0 -0.307778 -2.556542 1.734889 7 6 0 1.190803 -1.649106 0.515756 8 1 0 1.591853 -2.583020 0.119542 9 6 0 1.828271 -0.409140 0.037807 10 6 0 1.285818 0.876567 0.553049 11 6 0 1.777839 2.072468 0.188404 12 1 0 1.394109 3.011205 0.558405 13 1 0 2.602690 2.196632 -0.497732 14 6 0 2.852054 -0.469863 -0.829979 15 1 0 3.361452 0.399380 -1.219362 16 1 0 3.248524 -1.398227 -1.214979 17 16 0 -1.687573 0.355130 -1.071367 18 8 0 -2.833604 0.606151 -0.291456 19 8 0 -1.121553 -0.741116 -1.748917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090638 0.000000 3 C 1.347395 2.129390 0.000000 4 H 2.134676 2.491084 1.090307 0.000000 5 C 2.439198 3.442144 1.457903 2.185143 0.000000 6 H 3.394886 4.305704 2.184469 2.459834 1.088852 7 C 2.831807 3.922367 2.436554 3.393893 1.346860 8 H 3.922557 5.013081 3.441009 4.306710 2.130136 9 C 2.525612 3.499161 2.874120 3.963046 2.470433 10 C 1.473432 2.189064 2.470167 3.472178 2.877770 11 C 2.442000 2.640099 3.675925 4.574305 4.220826 12 H 2.703611 2.441633 4.046278 4.767064 4.880864 13 H 3.451921 3.720135 4.600510 5.561157 4.920485 14 C 3.779465 4.659121 4.217026 5.305203 3.675383 15 H 4.219560 4.925953 4.918450 6.003310 4.601374 16 H 4.661997 5.613684 4.875346 5.935787 4.042778 17 S 3.195228 3.573516 3.327308 3.782686 3.664995 18 O 3.492082 3.579036 3.439137 3.476931 4.101937 19 O 3.814977 4.487846 3.737009 4.356754 3.503826 6 7 8 9 10 6 H 0.000000 7 C 2.134355 0.000000 8 H 2.493721 1.090881 0.000000 9 C 3.471905 1.473877 2.188224 0.000000 10 C 3.965165 2.527734 3.500046 1.487539 0.000000 11 C 5.307462 3.781783 4.659710 2.486685 1.343588 12 H 5.939726 4.664938 5.614896 3.486873 2.137390 13 H 6.004006 4.220223 4.924215 2.770664 2.140295 14 C 4.573545 2.441592 2.637258 1.343455 2.485706 15 H 5.561323 3.452339 3.717371 2.141220 2.770812 16 H 4.763475 2.700481 2.435003 2.136559 3.486090 17 S 4.272791 3.849801 4.561318 3.765041 3.428072 18 O 4.526422 4.683335 5.470320 4.782500 4.213781 19 O 4.011845 3.361574 3.774429 3.464686 3.702888 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080083 1.799895 0.000000 14 C 2.941851 4.021324 2.698660 0.000000 15 H 2.699788 3.721898 2.080044 1.080133 0.000000 16 H 4.022203 5.101650 3.722171 1.080404 1.801156 17 S 4.067597 4.382654 4.703886 4.620291 5.051387 18 O 4.862690 4.937621 5.667933 5.811584 6.267573 19 O 4.480618 5.072692 4.905692 4.087490 4.656016 16 17 18 19 16 H 0.000000 17 S 5.240223 0.000000 18 O 6.470139 1.408779 0.000000 19 O 4.451343 1.407554 2.621152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3275103 0.7257327 0.7132576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5500997969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000452 -0.000018 0.000471 Rot= 1.000000 -0.000010 -0.000024 -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) = -0.125777354173E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=9.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.26D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.69D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.18D-09 Max=8.19D-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 0.000217150 -0.000015574 0.000239045 2 1 0.000020614 -0.000001589 0.000023674 3 6 0.000231161 -0.000026116 0.000248180 4 1 0.000023236 -0.000002948 0.000024473 5 6 0.000198678 -0.000013647 0.000192072 6 1 0.000018315 -0.000001359 0.000016881 7 6 0.000146865 -0.000003680 0.000135612 8 1 0.000010506 0.000000313 0.000008845 9 6 0.000124483 0.000002411 0.000118073 10 6 0.000143990 -0.000003309 0.000159890 11 6 0.000098167 -0.000001497 0.000117709 12 1 0.000009869 -0.000000524 0.000012065 13 1 0.000001746 0.000000384 0.000005747 14 6 0.000085786 0.000014925 0.000077358 15 1 0.000005734 0.000001529 0.000005843 16 1 0.000006127 0.000001915 0.000004440 17 16 -0.000845650 0.000041620 -0.000883373 18 8 0.000054773 0.000059250 -0.000019089 19 8 -0.000551550 -0.000052106 -0.000487446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883373 RMS 0.000209492 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 = 0.000000011 at pt 79 Maximum DWI gradient std dev = 0.013010025 at pt 143 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 10.37497 # 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 0.166788 0.797235 1.507939 2 1 0 -0.215592 1.745178 1.888216 3 6 0 -0.357980 -0.379344 1.902387 4 1 0 -1.188083 -0.432602 2.607207 5 6 0 0.169385 -1.639160 1.392178 6 1 0 -0.300107 -2.557155 1.742144 7 6 0 1.196020 -1.649169 0.520456 8 1 0 1.596158 -2.582867 0.122853 9 6 0 1.832735 -0.408995 0.042149 10 6 0 1.291174 0.876425 0.559039 11 6 0 1.781513 2.072533 0.192802 12 1 0 1.398451 3.011083 0.563972 13 1 0 2.604171 2.197079 -0.495878 14 6 0 2.855291 -0.469273 -0.827123 15 1 0 3.364247 0.400163 -1.216635 16 1 0 3.251226 -1.397423 -1.213161 17 16 0 -1.698313 0.355321 -1.084417 18 8 0 -2.834086 0.608334 -0.290560 19 8 0 -1.136755 -0.742741 -1.762399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090606 0.000000 3 C 1.347334 2.129335 0.000000 4 H 2.134612 2.491067 1.090266 0.000000 5 C 2.439145 3.442093 1.457931 2.185131 0.000000 6 H 3.394816 4.305642 2.184465 2.459789 1.088859 7 C 2.831842 3.922373 2.436617 3.393893 1.346840 8 H 3.922582 5.013075 3.441063 4.306699 2.130129 9 C 2.525650 3.499152 2.874125 3.963006 2.470347 10 C 1.473406 2.189015 2.470071 3.472069 2.877620 11 C 2.441988 2.640079 3.675842 4.574228 4.220678 12 H 2.703551 2.441572 4.046159 4.766963 4.880705 13 H 3.451909 3.720105 4.600431 5.561074 4.920332 14 C 3.779497 4.659096 4.217039 5.305171 3.675325 15 H 4.219562 4.925892 4.918425 6.003247 4.601291 16 H 4.662045 5.613672 4.875397 5.935786 4.042768 17 S 3.224004 3.600932 3.355179 3.809101 3.687787 18 O 3.503645 3.591098 3.451902 3.491408 4.111408 19 O 3.842637 4.512790 3.764201 4.380900 3.530003 6 7 8 9 10 6 H 0.000000 7 C 2.134328 0.000000 8 H 2.493710 1.090867 0.000000 9 C 3.471828 1.473843 2.188196 0.000000 10 C 3.965020 2.527680 3.499997 1.487538 0.000000 11 C 5.307317 3.781696 4.659614 2.486625 1.343591 12 H 5.939568 4.664849 5.614798 3.486809 2.137358 13 H 6.003858 4.220124 4.924104 2.770597 2.140312 14 C 4.573502 2.441577 2.637262 1.343461 2.485721 15 H 5.561258 3.452311 3.717369 2.141215 2.770825 16 H 4.763484 2.700496 2.435049 2.136565 3.486098 17 S 4.292662 3.869207 4.576461 3.784393 3.451019 18 O 4.535775 4.689970 5.475558 4.787992 4.220363 19 O 4.034092 3.387459 3.795926 3.490795 3.729023 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080073 1.799901 0.000000 14 C 2.941772 4.021244 2.698558 0.000000 15 H 2.699700 3.721803 2.079931 1.080127 0.000000 16 H 4.022112 5.101559 3.722045 1.080395 1.801139 17 S 4.085254 4.400023 4.716971 4.634810 5.064485 18 O 4.866340 4.941436 5.669294 5.815337 6.270588 19 O 4.501652 5.092196 4.923529 4.109252 4.675800 16 17 18 19 16 H 0.000000 17 S 5.252297 0.000000 18 O 6.473428 1.408618 0.000000 19 O 4.470419 1.407391 2.621574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3220685 0.7207194 0.7084230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1544515549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000449 -0.000006 0.000473 Rot= 1.000000 -0.000016 -0.000025 -0.000010 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) = -0.126766276453E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.48D-03 Max=9.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.72D-07 Max=8.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.22D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.65D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.19D-09 Max=7.90D-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 0.000214705 -0.000011438 0.000236590 2 1 0.000021424 -0.000001607 0.000024041 3 6 0.000222388 -0.000021821 0.000240128 4 1 0.000023087 -0.000002639 0.000023888 5 6 0.000177840 -0.000008113 0.000171774 6 1 0.000015780 -0.000000913 0.000014579 7 6 0.000123045 0.000000267 0.000114253 8 1 0.000007461 0.000001018 0.000006339 9 6 0.000112806 0.000005577 0.000108811 10 6 0.000137813 0.000000136 0.000155063 11 6 0.000093838 0.000001291 0.000113203 12 1 0.000009943 -0.000000380 0.000011866 13 1 0.000000692 0.000000494 0.000005497 14 6 0.000080780 0.000016315 0.000074625 15 1 0.000006221 0.000001674 0.000006381 16 1 0.000005281 0.000002129 0.000003966 17 16 -0.000800678 0.000028380 -0.000832815 18 8 0.000066351 0.000051424 -0.000027166 19 8 -0.000518778 -0.000061794 -0.000451023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832815 RMS 0.000197508 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 = 0.000000009 at pt 85 Maximum DWI gradient std dev = 0.014135688 at pt 143 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 10.66753 # 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 0.175334 0.796745 1.517665 2 1 0 -0.205642 1.744464 1.899819 3 6 0 -0.349149 -0.379948 1.911965 4 1 0 -1.177485 -0.433607 2.618767 5 6 0 0.176129 -1.639451 1.398761 6 1 0 -0.293090 -2.557584 1.748755 7 6 0 1.200672 -1.649079 0.524605 8 1 0 1.599460 -2.582540 0.125128 9 6 0 1.837036 -0.408730 0.046383 10 6 0 1.296622 0.876403 0.565182 11 6 0 1.785235 2.072713 0.197292 12 1 0 1.403024 3.011073 0.569821 13 1 0 2.605469 2.197637 -0.494189 14 6 0 2.858517 -0.468591 -0.824189 15 1 0 3.367365 0.401009 -1.213458 16 1 0 3.253730 -1.396524 -1.211463 17 16 0 -1.709014 0.355316 -1.097519 18 8 0 -2.834289 0.610447 -0.289782 19 8 0 -1.151944 -0.744733 -1.775675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090576 0.000000 3 C 1.347279 2.129287 0.000000 4 H 2.134552 2.491056 1.090224 0.000000 5 C 2.439096 3.442047 1.457959 2.185119 0.000000 6 H 3.394752 4.305587 2.184463 2.459746 1.088866 7 C 2.831879 3.922380 2.436680 3.393894 1.346822 8 H 3.922608 5.013071 3.441115 4.306689 2.130124 9 C 2.525687 3.499143 2.874132 3.962969 2.470266 10 C 1.473382 2.188968 2.469981 3.471966 2.877478 11 C 2.441979 2.640064 3.675764 4.574155 4.220535 12 H 2.703494 2.441516 4.046045 4.766868 4.880552 13 H 3.451900 3.720079 4.600358 5.560997 4.920183 14 C 3.779527 4.659067 4.217051 5.305138 3.675272 15 H 4.219562 4.925824 4.918398 6.003183 4.601213 16 H 4.662090 5.613656 4.875445 5.935785 4.042761 17 S 3.253431 3.629586 3.383318 3.836106 3.710024 18 O 3.515594 3.604183 3.464751 3.506381 4.120175 19 O 3.870906 4.538816 3.791602 4.405516 3.555467 6 7 8 9 10 6 H 0.000000 7 C 2.134303 0.000000 8 H 2.493699 1.090854 0.000000 9 C 3.471755 1.473812 2.188170 0.000000 10 C 3.964883 2.527630 3.499949 1.487538 0.000000 11 C 5.307177 3.781611 4.659517 2.486568 1.343594 12 H 5.939413 4.664762 5.614699 3.486748 2.137325 13 H 6.003713 4.220026 4.923992 2.770534 2.140329 14 C 4.573462 2.441566 2.637272 1.343466 2.485735 15 H 5.561197 3.452287 3.717374 2.141211 2.770837 16 H 4.763495 2.700512 2.435101 2.136570 3.486106 17 S 4.311741 3.887822 4.590410 3.803518 3.474184 18 O 4.544200 4.695700 5.479549 4.793017 4.226834 19 O 4.055326 3.412321 3.815863 3.516646 3.755420 11 12 13 14 15 11 C 0.000000 12 H 1.079529 0.000000 13 H 1.080063 1.799908 0.000000 14 C 2.941698 4.021167 2.698464 0.000000 15 H 2.699620 3.721714 2.079833 1.080121 0.000000 16 H 4.022024 5.101470 3.721924 1.080386 1.801122 17 S 4.103141 4.417901 4.730002 4.649287 5.077908 18 O 4.869853 4.945376 5.670267 5.818759 6.273560 19 O 4.523011 5.112269 4.941448 4.131027 4.696059 16 17 18 19 16 H 0.000000 17 S 5.264101 0.000000 18 O 6.476219 1.408466 0.000000 19 O 4.489224 1.407243 2.621961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3167104 0.7158162 0.7036083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7644822613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000445 0.000005 0.000475 Rot= 1.000000 -0.000021 -0.000026 -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) = -0.127698330804E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=9.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.60D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.62D-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 0.000211315 -0.000007790 0.000232801 2 1 0.000022093 -0.000001804 0.000024090 3 6 0.000213567 -0.000018141 0.000231445 4 1 0.000022909 -0.000002408 0.000023126 5 6 0.000158698 -0.000002884 0.000153279 6 1 0.000013490 -0.000000405 0.000012512 7 6 0.000101701 0.000003859 0.000095365 8 1 0.000004698 0.000001882 0.000004271 9 6 0.000102068 0.000008341 0.000100358 10 6 0.000131617 0.000003199 0.000150090 11 6 0.000089649 0.000003807 0.000108838 12 1 0.000009981 -0.000000288 0.000011606 13 1 -0.000000303 0.000000589 0.000005372 14 6 0.000076163 0.000017554 0.000072015 15 1 0.000006573 0.000001705 0.000006858 16 1 0.000004527 0.000002369 0.000003572 17 16 -0.000755551 0.000014995 -0.000781879 18 8 0.000076541 0.000044814 -0.000034526 19 8 -0.000489737 -0.000069393 -0.000419192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781879 RMS 0.000186046 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 = 0.000000007 at pt 91 Maximum DWI gradient std dev = 0.015270890 at pt 143 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 10.96009 # 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 0.184217 0.796375 1.527808 2 1 0 -0.194981 1.743854 1.912238 3 6 0 -0.340184 -0.380414 1.921753 4 1 0 -1.166546 -0.434474 2.630770 5 6 0 0.182484 -1.639580 1.404995 6 1 0 -0.286721 -2.557826 1.754734 7 6 0 1.204770 -1.648833 0.528220 8 1 0 1.601791 -2.582033 0.126415 9 6 0 1.841177 -0.408344 0.050510 10 6 0 1.302153 0.876502 0.571465 11 6 0 1.789003 2.073009 0.201874 12 1 0 1.407818 3.011177 0.575941 13 1 0 2.606599 2.198310 -0.492641 14 6 0 2.861737 -0.467816 -0.821176 15 1 0 3.370801 0.401920 -1.209843 16 1 0 3.256050 -1.395528 -1.209869 17 16 0 -1.719635 0.355097 -1.110614 18 8 0 -2.834209 0.612507 -0.289130 19 8 0 -1.167169 -0.747076 -1.788811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090547 0.000000 3 C 1.347227 2.129246 0.000000 4 H 2.134496 2.491052 1.090184 0.000000 5 C 2.439050 3.442005 1.457985 2.185106 0.000000 6 H 3.394693 4.305539 2.184462 2.459706 1.088873 7 C 2.831916 3.922388 2.436740 3.393895 1.346806 8 H 3.922634 5.013068 3.441167 4.306680 2.130121 9 C 2.525723 3.499132 2.874138 3.962932 2.470189 10 C 1.473361 2.188922 2.469896 3.471868 2.877343 11 C 2.441973 2.640053 3.675691 4.574088 4.220394 12 H 2.703442 2.441467 4.045937 4.766779 4.880401 13 H 3.451894 3.720057 4.600288 5.560924 4.920037 14 C 3.779553 4.659030 4.217060 5.305102 3.675223 15 H 4.219555 4.925746 4.918369 6.003114 4.601137 16 H 4.662131 5.613633 4.875491 5.935780 4.042756 17 S 3.283390 3.659351 3.411615 3.863584 3.731633 18 O 3.527884 3.618217 3.477652 3.521801 4.128244 19 O 3.899801 4.565922 3.819245 4.430622 3.580297 6 7 8 9 10 6 H 0.000000 7 C 2.134279 0.000000 8 H 2.493689 1.090842 0.000000 9 C 3.471686 1.473783 2.188148 0.000000 10 C 3.964751 2.527582 3.499903 1.487539 0.000000 11 C 5.307036 3.781526 4.659417 2.486513 1.343596 12 H 5.939259 4.664675 5.614597 3.486689 2.137293 13 H 6.003568 4.219929 4.923876 2.770475 2.140345 14 C 4.573427 2.441559 2.637291 1.343471 2.485748 15 H 5.561140 3.452266 3.717386 2.141206 2.770847 16 H 4.763510 2.700531 2.435163 2.136574 3.486113 17 S 4.329963 3.905594 4.603134 3.822360 3.497492 18 O 4.551712 4.700540 5.482323 4.797576 4.233179 19 O 4.075624 3.436262 3.834357 3.542314 3.782123 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080053 1.799916 0.000000 14 C 2.941630 4.021096 2.698382 0.000000 15 H 2.699550 3.721633 2.079760 1.080116 0.000000 16 H 4.021940 5.101385 3.721811 1.080377 1.801107 17 S 4.121212 4.436236 4.742955 4.663682 5.091619 18 O 4.873217 4.949420 5.670854 5.821853 6.276481 19 O 4.544740 5.132940 4.959504 4.152877 4.716839 16 17 18 19 16 H 0.000000 17 S 5.275603 0.000000 18 O 6.478520 1.408323 0.000000 19 O 4.507830 1.407109 2.622315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3114465 0.7110232 0.6988209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3803329781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000441 0.000017 0.000476 Rot= 1.000000 -0.000027 -0.000027 -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) = -0.128576781127E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=9.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.14D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.56D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=9.28D-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 0.000206837 -0.000004606 0.000227540 2 1 0.000022596 -0.000002157 0.000023823 3 6 0.000204499 -0.000015028 0.000221923 4 1 0.000022669 -0.000002246 0.000022179 5 6 0.000141068 0.000002035 0.000136338 6 1 0.000011429 0.000000155 0.000010657 7 6 0.000082705 0.000007126 0.000078718 8 1 0.000002220 0.000002876 0.000002604 9 6 0.000092204 0.000010718 0.000092586 10 6 0.000125348 0.000005889 0.000144852 11 6 0.000085613 0.000006067 0.000104588 12 1 0.000009983 -0.000000239 0.000011287 13 1 -0.000001214 0.000000670 0.000005355 14 6 0.000071905 0.000018633 0.000069483 15 1 0.000006796 0.000001629 0.000007274 16 1 0.000003863 0.000002626 0.000003248 17 16 -0.000709824 0.000001663 -0.000730216 18 8 0.000085210 0.000039255 -0.000041195 19 8 -0.000463909 -0.000075066 -0.000391044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730216 RMS 0.000174924 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 = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.016426229 at pt 143 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 11.25266 # 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 0.193406 0.796124 1.538321 2 1 0 -0.183659 1.743344 1.925400 3 6 0 -0.331110 -0.380745 1.931714 4 1 0 -1.155305 -0.435206 2.643157 5 6 0 0.188454 -1.639547 1.410880 6 1 0 -0.280989 -2.557879 1.760094 7 6 0 1.208333 -1.648429 0.531326 8 1 0 1.603193 -2.581343 0.126768 9 6 0 1.845165 -0.407835 0.054535 10 6 0 1.307758 0.876723 0.577873 11 6 0 1.792819 2.073423 0.206552 12 1 0 1.412824 3.011394 0.582324 13 1 0 2.607581 2.199101 -0.491202 14 6 0 2.864956 -0.466948 -0.818080 15 1 0 3.374551 0.402894 -1.205799 16 1 0 3.258202 -1.394436 -1.208361 17 16 0 -1.730137 0.354647 -1.123642 18 8 0 -2.833846 0.614532 -0.288608 19 8 0 -1.182489 -0.749756 -1.801871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.347180 2.129210 0.000000 4 H 2.134445 2.491054 1.090145 0.000000 5 C 2.439007 3.441969 1.458011 2.185093 0.000000 6 H 3.394638 4.305499 2.184463 2.459669 1.088881 7 C 2.831953 3.922398 2.436800 3.393896 1.346792 8 H 3.922661 5.013067 3.441219 4.306673 2.130120 9 C 2.525756 3.499119 2.874144 3.962894 2.470117 10 C 1.473342 2.188877 2.469817 3.471776 2.877213 11 C 2.441971 2.640048 3.675622 4.574024 4.220253 12 H 2.703393 2.441426 4.045833 4.766694 4.880250 13 H 3.451891 3.720041 4.600221 5.560854 4.919889 14 C 3.779571 4.658983 4.217064 5.305061 3.675175 15 H 4.219539 4.925654 4.918332 6.003038 4.601063 16 H 4.662166 5.613602 4.875531 5.935770 4.042754 17 S 3.313754 3.690085 3.439953 3.891410 3.752545 18 O 3.540466 3.633117 3.490572 3.537611 4.135629 19 O 3.929340 4.594100 3.847164 4.456226 3.604578 6 7 8 9 10 6 H 0.000000 7 C 2.134256 0.000000 8 H 2.493681 1.090830 0.000000 9 C 3.471620 1.473756 2.188129 0.000000 10 C 3.964625 2.527537 3.499857 1.487541 0.000000 11 C 5.306894 3.781439 4.659310 2.486461 1.343598 12 H 5.939103 4.664587 5.614489 3.486633 2.137260 13 H 6.003418 4.219828 4.923752 2.770419 2.140362 14 C 4.573395 2.441555 2.637319 1.343475 2.485760 15 H 5.561085 3.452249 3.717407 2.141202 2.770855 16 H 4.763528 2.700553 2.435236 2.136577 3.486120 17 S 4.347271 3.922478 4.614612 3.840867 3.520869 18 O 4.558338 4.704518 5.483928 4.801679 4.239388 19 O 4.095071 3.459400 3.851543 3.567890 3.809192 11 12 13 14 15 11 C 0.000000 12 H 1.079533 0.000000 13 H 1.080043 1.799923 0.000000 14 C 2.941570 4.021030 2.698316 0.000000 15 H 2.699496 3.721563 2.079724 1.080110 0.000000 16 H 4.021862 5.101305 3.721711 1.080368 1.801093 17 S 4.139423 4.454978 4.755817 4.677955 5.105577 18 O 4.876430 4.953552 5.671070 5.824627 6.279349 19 O 4.566898 5.154249 4.977775 4.174881 4.738197 16 17 18 19 16 H 0.000000 17 S 5.286775 0.000000 18 O 6.480351 1.408188 0.000000 19 O 4.526323 1.406989 2.622637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3062889 0.7063384 0.6940666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0020456201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000437 0.000028 0.000477 Rot= 1.000000 -0.000032 -0.000028 -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) = -0.129403889836E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=9.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.52D-08 Max=4.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.49D-09 Max=9.85D-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 0.000201211 -0.000001865 0.000220780 2 1 0.000022912 -0.000002636 0.000023251 3 6 0.000195050 -0.000012423 0.000211455 4 1 0.000022337 -0.000002143 0.000021050 5 6 0.000124793 0.000006633 0.000120747 6 1 0.000009578 0.000000758 0.000008989 7 6 0.000065923 0.000010098 0.000064094 8 1 0.000000026 0.000003965 0.000001300 9 6 0.000083157 0.000012729 0.000085388 10 6 0.000118991 0.000008211 0.000139286 11 6 0.000081734 0.000008088 0.000100421 12 1 0.000009945 -0.000000228 0.000010913 13 1 -0.000002016 0.000000743 0.000005428 14 6 0.000067973 0.000019547 0.000066986 15 1 0.000006899 0.000001456 0.000007628 16 1 0.000003286 0.000002892 0.000002987 17 16 -0.000663210 -0.000011450 -0.000677753 18 8 0.000092246 0.000034581 -0.000047185 19 8 -0.000440836 -0.000078955 -0.000365766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677753 RMS 0.000164019 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017616599 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 11.54523 # 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 0.202870 0.795988 1.549157 2 1 0 -0.171729 1.742930 1.939228 3 6 0 -0.321953 -0.380943 1.941804 4 1 0 -1.143806 -0.435809 2.655863 5 6 0 0.194042 -1.639349 1.416416 6 1 0 -0.275881 -2.557741 1.764849 7 6 0 1.211384 -1.647863 0.533945 8 1 0 1.603714 -2.580464 0.126247 9 6 0 1.849008 -0.407202 0.058465 10 6 0 1.313432 0.877065 0.584396 11 6 0 1.796689 2.073955 0.211334 12 1 0 1.418036 3.011727 0.588963 13 1 0 2.608444 2.200012 -0.489834 14 6 0 2.868184 -0.465985 -0.814896 15 1 0 3.378610 0.403931 -1.201338 16 1 0 3.260208 -1.393245 -1.206923 17 16 0 -1.740479 0.353949 -1.136542 18 8 0 -2.833203 0.616539 -0.288225 19 8 0 -1.197972 -0.752762 -1.814919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090495 0.000000 3 C 1.347137 2.129182 0.000000 4 H 2.134398 2.491065 1.090107 0.000000 5 C 2.438968 3.441937 1.458035 2.185080 0.000000 6 H 3.394587 4.305465 2.184464 2.459633 1.088888 7 C 2.831989 3.922410 2.436858 3.393896 1.346779 8 H 3.922687 5.013067 3.441270 4.306666 2.130120 9 C 2.525787 3.499102 2.874148 3.962856 2.470047 10 C 1.473325 2.188834 2.469742 3.471690 2.877087 11 C 2.441973 2.640050 3.675554 4.573964 4.220110 12 H 2.703350 2.441396 4.045733 4.766614 4.880097 13 H 3.451892 3.720031 4.600155 5.560786 4.919738 14 C 3.779580 4.658924 4.217061 5.305011 3.675129 15 H 4.219510 4.925544 4.918286 6.002950 4.600990 16 H 4.662192 5.613560 4.875563 5.935751 4.042753 17 S 3.344396 3.721641 3.468213 3.919448 3.772692 18 O 3.553296 3.648802 3.503481 3.553752 4.142348 19 O 3.959545 4.623341 3.875388 4.482330 3.628397 6 7 8 9 10 6 H 0.000000 7 C 2.134235 0.000000 8 H 2.493675 1.090819 0.000000 9 C 3.471559 1.473732 2.188112 0.000000 10 C 3.964502 2.527493 3.499810 1.487544 0.000000 11 C 5.306747 3.781347 4.659195 2.486412 1.343599 12 H 5.938942 4.664494 5.614373 3.486579 2.137228 13 H 6.003261 4.219721 4.923616 2.770368 2.140378 14 C 4.573365 2.441555 2.637358 1.343478 2.485771 15 H 5.561032 3.452236 3.717439 2.141196 2.770860 16 H 4.763550 2.700580 2.435324 2.136580 3.486125 17 S 4.363606 3.938435 4.624829 3.858991 3.544242 18 O 4.564106 4.707671 5.484419 4.805345 4.245459 19 O 4.113750 3.481862 3.867566 3.593475 3.836691 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080034 1.799932 0.000000 14 C 2.941520 4.020973 2.698272 0.000000 15 H 2.699462 3.721509 2.079736 1.080105 0.000000 16 H 4.021792 5.101233 3.721627 1.080360 1.801080 17 S 4.157733 4.474078 4.768576 4.692070 5.119743 18 O 4.879500 4.957764 5.670940 5.827097 6.282166 19 O 4.589556 5.176247 4.996352 4.197131 4.760202 16 17 18 19 16 H 0.000000 17 S 5.297595 0.000000 18 O 6.481736 1.408063 0.000000 19 O 4.544805 1.406883 2.622930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012507 0.7017575 0.6893504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6295886785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000433 0.000040 0.000477 Rot= 1.000000 -0.000037 -0.000028 0.000000 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) = -0.130181212268E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.06D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.48D-08 Max=4.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.65D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000194450 0.000000464 0.000212586 2 1 0.000023031 -0.000003214 0.000022403 3 6 0.000185152 -0.000010265 0.000200028 4 1 0.000021897 -0.000002087 0.000019754 5 6 0.000109738 0.000010898 0.000106332 6 1 0.000007918 0.000001391 0.000007488 7 6 0.000051221 0.000012791 0.000051290 8 1 -0.000001885 0.000005113 0.000000319 9 6 0.000074877 0.000014390 0.000078682 10 6 0.000112550 0.000010170 0.000133365 11 6 0.000078018 0.000009886 0.000096320 12 1 0.000009867 -0.000000248 0.000010490 13 1 -0.000002696 0.000000809 0.000005569 14 6 0.000064326 0.000020297 0.000064488 15 1 0.000006892 0.000001196 0.000007922 16 1 0.000002790 0.000003160 0.000002777 17 16 -0.000615590 -0.000024265 -0.000624715 18 8 0.000097579 0.000030638 -0.000052486 19 8 -0.000420137 -0.000081125 -0.000342614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624715 RMS 0.000153267 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 = 0.000000009 at pt 9 Maximum DWI gradient std dev = 0.018856564 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 11.83780 # 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 0.212576 0.795965 1.560266 2 1 0 -0.159243 1.742607 1.953646 3 6 0 -0.312741 -0.381011 1.951981 4 1 0 -1.132095 -0.436287 2.668818 5 6 0 0.199253 -1.638985 1.421602 6 1 0 -0.271384 -2.557408 1.769010 7 6 0 1.213947 -1.647131 0.536101 8 1 0 1.603408 -2.579389 0.124910 9 6 0 1.852718 -0.406442 0.062305 10 6 0 1.319172 0.877529 0.591022 11 6 0 1.800624 2.074607 0.216228 12 1 0 1.423454 3.012174 0.595856 13 1 0 2.609220 2.201048 -0.488496 14 6 0 2.871433 -0.464926 -0.811619 15 1 0 3.382978 0.405031 -1.196470 16 1 0 3.262092 -1.391952 -1.205534 17 16 0 -1.750620 0.352989 -1.149256 18 8 0 -2.832291 0.618544 -0.287991 19 8 0 -1.213692 -0.756088 -1.828015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090472 0.000000 3 C 1.347098 2.129159 0.000000 4 H 2.134355 2.491082 1.090069 0.000000 5 C 2.438931 3.441911 1.458059 2.185067 0.000000 6 H 3.394540 4.305438 2.184466 2.459601 1.088896 7 C 2.832026 3.922423 2.436914 3.393897 1.346767 8 H 3.922712 5.013069 3.441320 4.306662 2.130123 9 C 2.525814 3.499081 2.874150 3.962817 2.469979 10 C 1.473310 2.188793 2.469671 3.471608 2.876964 11 C 2.441978 2.640061 3.675488 4.573907 4.219961 12 H 2.703312 2.441377 4.045634 4.766538 4.879938 13 H 3.451896 3.720029 4.600089 5.560720 4.919580 14 C 3.779577 4.658850 4.217047 5.304950 3.675082 15 H 4.219464 4.925411 4.918227 6.002846 4.600914 16 H 4.662207 5.613503 4.875586 5.935721 4.042753 17 S 3.375186 3.753867 3.496273 3.947559 3.792002 18 O 3.566335 3.665192 3.516350 3.570162 4.148422 19 O 3.990433 4.653632 3.903942 4.508929 3.651839 6 7 8 9 10 6 H 0.000000 7 C 2.134216 0.000000 8 H 2.493671 1.090809 0.000000 9 C 3.471500 1.473710 2.188098 0.000000 10 C 3.964381 2.527448 3.499762 1.487547 0.000000 11 C 5.306591 3.781248 4.659067 2.486364 1.343600 12 H 5.938772 4.664395 5.614245 3.486528 2.137196 13 H 6.003092 4.219605 4.923464 2.770321 2.140394 14 C 4.573338 2.441560 2.637409 1.343481 2.485779 15 H 5.560979 3.452227 3.717483 2.141191 2.770862 16 H 4.763575 2.700612 2.435430 2.136581 3.486129 17 S 4.378908 3.953425 4.633772 3.876682 3.567538 18 O 4.569045 4.710037 5.483857 4.808598 4.251397 19 O 4.131742 3.503774 3.882576 3.619176 3.864691 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.080024 1.799941 0.000000 14 C 2.941484 4.020927 2.698255 0.000000 15 H 2.699452 3.721473 2.079809 1.080100 0.000000 16 H 4.021732 5.101169 3.721564 1.080353 1.801068 17 S 4.176104 4.493487 4.781227 4.705991 5.134079 18 O 4.882443 4.962057 5.670499 5.829284 6.284942 19 O 4.612793 5.198989 5.015338 4.219725 4.782930 16 17 18 19 16 H 0.000000 17 S 5.308038 0.000000 18 O 6.482707 1.407945 0.000000 19 O 4.563381 1.406790 2.623195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963459 0.6972752 0.6846770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2628952634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000429 0.000052 0.000478 Rot= 1.000000 -0.000041 -0.000029 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) = -0.130909887483E-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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=9.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.44D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.81D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186639 0.000002404 0.000203117 2 1 0.000022959 -0.000003865 0.000021310 3 6 0.000174803 -0.000008493 0.000187709 4 1 0.000021332 -0.000002071 0.000018314 5 6 0.000095791 0.000014824 0.000092975 6 1 0.000006437 0.000002044 0.000006133 7 6 0.000038469 0.000015223 0.000040111 8 1 -0.000003519 0.000006288 -0.000000383 9 6 0.000067310 0.000015730 0.000072402 10 6 0.000106056 0.000011784 0.000127122 11 6 0.000074472 0.000011469 0.000092267 12 1 0.000009750 -0.000000295 0.000010025 13 1 -0.000003244 0.000000872 0.000005753 14 6 0.000060929 0.000020881 0.000061964 15 1 0.000006780 0.000000862 0.000008154 16 1 0.000002369 0.000003424 0.000002611 17 16 -0.000567050 -0.000036660 -0.000571539 18 8 0.000101167 0.000027275 -0.000057063 19 8 -0.000401450 -0.000081697 -0.000320982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571539 RMS 0.000142658 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.020160121 at pt 143 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 12.13037 # 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 0.222495 0.796051 1.571600 2 1 0 -0.146254 1.742368 1.968578 3 6 0 -0.303504 -0.380951 1.962198 4 1 0 -1.120223 -0.436646 2.681948 5 6 0 0.204090 -1.638451 1.426432 6 1 0 -0.267488 -2.556877 1.772581 7 6 0 1.216047 -1.646227 0.537817 8 1 0 1.602327 -2.578109 0.122815 9 6 0 1.856309 -0.405553 0.066061 10 6 0 1.324976 0.878117 0.597740 11 6 0 1.804635 2.075380 0.221247 12 1 0 1.429078 3.012737 0.603002 13 1 0 2.609946 2.202212 -0.487144 14 6 0 2.874714 -0.463770 -0.808243 15 1 0 3.387656 0.406195 -1.191203 16 1 0 3.263877 -1.390557 -1.204177 17 16 0 -1.760515 0.351754 -1.161726 18 8 0 -2.831121 0.620563 -0.287916 19 8 0 -1.229727 -0.759728 -1.841213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090451 0.000000 3 C 1.347062 2.129143 0.000000 4 H 2.134317 2.491108 1.090033 0.000000 5 C 2.438896 3.441889 1.458083 2.185054 0.000000 6 H 3.394496 4.305418 2.184470 2.459570 1.088904 7 C 2.832062 3.922437 2.436970 3.393898 1.346757 8 H 3.922738 5.013072 3.441370 4.306658 2.130127 9 C 2.525836 3.499056 2.874149 3.962774 2.469914 10 C 1.473296 2.188754 2.469604 3.471531 2.876844 11 C 2.441988 2.640082 3.675422 4.573853 4.219806 12 H 2.703280 2.441374 4.045537 4.766467 4.879773 13 H 3.451904 3.720036 4.600022 5.560655 4.919412 14 C 3.779559 4.658758 4.217022 5.304874 3.675035 15 H 4.219398 4.925251 4.918150 6.002721 4.600835 16 H 4.662209 5.613429 4.875597 5.935676 4.042753 17 S 3.405995 3.786614 3.524008 3.975598 3.810400 18 O 3.579549 3.682217 3.529148 3.586775 4.153870 19 O 4.022026 4.684965 3.932848 4.536007 3.674981 6 7 8 9 10 6 H 0.000000 7 C 2.134198 0.000000 8 H 2.493669 1.090799 0.000000 9 C 3.471443 1.473689 2.188087 0.000000 10 C 3.964262 2.527403 3.499710 1.487550 0.000000 11 C 5.306425 3.781139 4.658925 2.486319 1.343600 12 H 5.938590 4.664287 5.614103 3.486480 2.137164 13 H 6.002909 4.219476 4.923293 2.770279 2.140409 14 C 4.573312 2.441568 2.637474 1.343482 2.485786 15 H 5.560925 3.452221 3.717541 2.141185 2.770862 16 H 4.763605 2.700651 2.435556 2.136582 3.486133 17 S 4.393110 3.967404 4.641427 3.893892 3.590687 18 O 4.573181 4.711660 5.482304 4.811467 4.257213 19 O 4.149114 3.525262 3.896721 3.645099 3.893267 11 12 13 14 15 11 C 0.000000 12 H 1.079545 0.000000 13 H 1.080014 1.799950 0.000000 14 C 2.941462 4.020892 2.698271 0.000000 15 H 2.699473 3.721460 2.079955 1.080095 0.000000 16 H 4.021684 5.101116 3.721525 1.080345 1.801057 17 S 4.194496 4.513159 4.793766 4.719680 5.148544 18 O 4.885282 4.966440 5.669790 5.831215 6.287692 19 O 4.636694 5.222540 5.034846 4.242764 4.806465 16 17 18 19 16 H 0.000000 17 S 5.318079 0.000000 18 O 6.483297 1.407835 0.000000 19 O 4.582165 1.406709 2.623433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2915892 0.6928855 0.6800509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9018948082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000425 0.000063 0.000477 Rot= 1.000000 -0.000045 -0.000028 0.000004 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) = -0.131590897946E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.40D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177901 0.000003974 0.000192586 2 1 0.000022703 -0.000004569 0.000020014 3 6 0.000164066 -0.000007045 0.000174634 4 1 0.000020641 -0.000002084 0.000016760 5 6 0.000082869 0.000018404 0.000080590 6 1 0.000005118 0.000002710 0.000004908 7 6 0.000027522 0.000017404 0.000030375 8 1 -0.000004888 0.000007460 -0.000000844 9 6 0.000060418 0.000016762 0.000066501 10 6 0.000099563 0.000013069 0.000120595 11 6 0.000071102 0.000012848 0.000088262 12 1 0.000009599 -0.000000364 0.000009528 13 1 -0.000003660 0.000000935 0.000005961 14 6 0.000057747 0.000021310 0.000059397 15 1 0.000006573 0.000000463 0.000008325 16 1 0.000002017 0.000003679 0.000002482 17 16 -0.000517794 -0.000048701 -0.000518952 18 8 0.000103004 0.000024378 -0.000060847 19 8 -0.000384502 -0.000080632 -0.000300276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518952 RMS 0.000132226 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021535177 at pt 143 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 12.42293 # 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 0.232596 0.796246 1.583112 2 1 0 -0.132813 1.742209 1.983951 3 6 0 -0.294273 -0.380762 1.972405 4 1 0 -1.108245 -0.436891 2.695175 5 6 0 0.208552 -1.637744 1.430894 6 1 0 -0.264189 -2.556141 1.775559 7 6 0 1.217707 -1.645145 0.539110 8 1 0 1.600521 -2.576614 0.120012 9 6 0 1.859793 -0.404531 0.069739 10 6 0 1.330843 0.878829 0.604541 11 6 0 1.808739 2.076279 0.226404 12 1 0 1.434914 3.013418 0.610404 13 1 0 2.610662 2.203509 -0.485735 14 6 0 2.878040 -0.462513 -0.804765 15 1 0 3.392645 0.407421 -1.185546 16 1 0 3.265586 -1.389054 -1.202836 17 16 0 -1.770122 0.350228 -1.173895 18 8 0 -2.829710 0.622607 -0.288010 19 8 0 -1.246154 -0.763682 -1.854555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090431 0.000000 3 C 1.347029 2.129133 0.000000 4 H 2.134283 2.491141 1.089999 0.000000 5 C 2.438864 3.441872 1.458105 2.185042 0.000000 6 H 3.394456 4.305403 2.184474 2.459542 1.088912 7 C 2.832097 3.922453 2.437024 3.393899 1.346748 8 H 3.922762 5.013077 3.441420 4.306656 2.130133 9 C 2.525853 3.499025 2.874144 3.962727 2.469849 10 C 1.473285 2.188717 2.469539 3.471458 2.876724 11 C 2.442002 2.640113 3.675355 4.573800 4.219640 12 H 2.703255 2.441388 4.045441 4.766399 4.879599 13 H 3.451915 3.720054 4.599952 5.560591 4.919231 14 C 3.779525 4.658644 4.216981 5.304781 3.674984 15 H 4.219308 4.925060 4.918054 6.002572 4.600751 16 H 4.662197 5.613335 4.875593 5.935613 4.042752 17 S 3.436699 3.819735 3.551292 4.003416 3.827808 18 O 3.592905 3.699806 3.541845 3.603522 4.158708 19 O 4.054335 4.717324 3.962111 4.563536 3.697882 6 7 8 9 10 6 H 0.000000 7 C 2.134183 0.000000 8 H 2.493671 1.090790 0.000000 9 C 3.471389 1.473670 2.188079 0.000000 10 C 3.964143 2.527356 3.499654 1.487554 0.000000 11 C 5.306244 3.781018 4.658764 2.486276 1.343599 12 H 5.938394 4.664169 5.613944 3.486434 2.137132 13 H 6.002707 4.219333 4.923098 2.770241 2.140424 14 C 4.573287 2.441582 2.637554 1.343483 2.485792 15 H 5.560870 3.452219 3.717614 2.141178 2.770860 16 H 4.763637 2.700697 2.435707 2.136583 3.486135 17 S 4.406143 3.980329 4.647777 3.910571 3.613618 18 O 4.576533 4.712580 5.479821 4.813983 4.262922 19 O 4.165921 3.546438 3.910140 3.671349 3.922488 11 12 13 14 15 11 C 0.000000 12 H 1.079551 0.000000 13 H 1.080004 1.799960 0.000000 14 C 2.941458 4.020872 2.698323 0.000000 15 H 2.699527 3.721473 2.080184 1.080091 0.000000 16 H 4.021649 5.101075 3.721515 1.080339 1.801046 17 S 4.212877 4.533052 4.806191 4.733098 5.163096 18 O 4.888046 4.970930 5.668862 5.832918 6.290435 19 O 4.661346 5.246965 5.054990 4.266350 4.830892 16 17 18 19 16 H 0.000000 17 S 5.327691 0.000000 18 O 6.483542 1.407732 0.000000 19 O 4.601264 1.406640 2.623644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2869965 0.6885827 0.6754767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5465618533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000422 0.000075 0.000476 Rot= 1.000000 -0.000049 -0.000027 0.000006 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) = -0.132225278771E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=3.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.52D-07 Max=8.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.95D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.36D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000168402 0.000005199 0.000181236 2 1 0.000022280 -0.000005310 0.000018559 3 6 0.000153048 -0.000005871 0.000160990 4 1 0.000019830 -0.000002119 0.000015131 5 6 0.000070898 0.000021640 0.000069119 6 1 0.000003953 0.000003383 0.000003802 7 6 0.000018249 0.000019351 0.000021909 8 1 -0.000006005 0.000008607 -0.000001106 9 6 0.000054160 0.000017505 0.000060952 10 6 0.000093133 0.000014032 0.000113872 11 6 0.000067916 0.000014034 0.000084313 12 1 0.000009418 -0.000000452 0.000009007 13 1 -0.000003943 0.000000997 0.000006173 14 6 0.000054751 0.000021588 0.000056778 15 1 0.000006281 0.000000007 0.000008444 16 1 0.000001723 0.000003923 0.000002379 17 16 -0.000468222 -0.000060466 -0.000467772 18 8 0.000103167 0.000021844 -0.000063790 19 8 -0.000369039 -0.000077890 -0.000279995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468222 RMS 0.000122045 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.023008565 at pt 143 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29257 NET REACTION COORDINATE UP TO THIS POINT = 12.71550 # 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 0.242848 0.796547 1.594756 2 1 0 -0.118969 1.742124 1.999694 3 6 0 -0.285082 -0.380446 1.982551 4 1 0 -1.096217 -0.437024 2.708418 5 6 0 0.212637 -1.636859 1.434976 6 1 0 -0.261484 -2.555194 1.777936 7 6 0 1.218949 -1.643878 0.539994 8 1 0 1.598039 -2.574893 0.116548 9 6 0 1.863182 -0.403373 0.073342 10 6 0 1.336776 0.879669 0.611417 11 6 0 1.812955 2.077305 0.231713 12 1 0 1.440972 3.014218 0.618066 13 1 0 2.611411 2.204944 -0.484223 14 6 0 2.881426 -0.461153 -0.801180 15 1 0 3.397949 0.408711 -1.179504 16 1 0 3.267243 -1.387441 -1.201498 17 16 0 -1.779393 0.348400 -1.185709 18 8 0 -2.828076 0.624686 -0.288284 19 8 0 -1.263048 -0.767952 -1.868074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 C 1.346999 2.129129 0.000000 4 H 2.134253 2.491182 1.089965 0.000000 5 C 2.438833 3.441860 1.458128 2.185030 0.000000 6 H 3.394417 4.305395 2.184480 2.459516 1.088922 7 C 2.832131 3.922469 2.437076 3.393899 1.346739 8 H 3.922786 5.013083 3.441469 4.306656 2.130141 9 C 2.525864 3.498988 2.874134 3.962676 2.469785 10 C 1.473276 2.188683 2.469478 3.471389 2.876604 11 C 2.442020 2.640158 3.675286 4.573750 4.219464 12 H 2.703237 2.441420 4.045346 4.766337 4.879412 13 H 3.451931 3.720083 4.599879 5.560526 4.919034 14 C 3.779472 4.658507 4.216923 5.304667 3.674930 15 H 4.219193 4.924835 4.917934 6.002393 4.600660 16 H 4.662167 5.613220 4.875574 5.935530 4.042749 17 S 3.467172 3.853085 3.577996 4.030861 3.844142 18 O 3.606376 3.717899 3.554406 3.620329 4.162949 19 O 4.087367 4.750687 3.991728 4.591473 3.720590 6 7 8 9 10 6 H 0.000000 7 C 2.134169 0.000000 8 H 2.493677 1.090782 0.000000 9 C 3.471337 1.473653 2.188074 0.000000 10 C 3.964024 2.527306 3.499594 1.487557 0.000000 11 C 5.306048 3.780884 4.658583 2.486235 1.343597 12 H 5.938181 4.664038 5.613765 3.486390 2.137101 13 H 6.002483 4.219171 4.922875 2.770206 2.140438 14 C 4.573262 2.441601 2.637651 1.343483 2.485795 15 H 5.560812 3.452222 3.717704 2.141171 2.770854 16 H 4.763674 2.700752 2.435884 2.136584 3.486137 17 S 4.417929 3.992152 4.652802 3.926669 3.636264 18 O 4.579115 4.712837 5.476467 4.816179 4.268544 19 O 4.182195 3.567401 3.922956 3.698017 3.952419 11 12 13 14 15 11 C 0.000000 12 H 1.079558 0.000000 13 H 1.079995 1.799970 0.000000 14 C 2.941473 4.020866 2.698415 0.000000 15 H 2.699619 3.721516 2.080507 1.080088 0.000000 16 H 4.021630 5.101047 3.721536 1.080333 1.801036 17 S 4.231212 4.553124 4.818506 4.746206 5.177697 18 O 4.890773 4.975550 5.667770 5.834425 6.293195 19 O 4.686831 5.272326 5.075883 4.290577 4.856291 16 17 18 19 16 H 0.000000 17 S 5.336846 0.000000 18 O 6.483481 1.407637 0.000000 19 O 4.620782 1.406583 2.623831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2825846 0.6843621 0.6709594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1969431665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000419 0.000087 0.000475 Rot= 1.000000 -0.000053 -0.000026 0.000008 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) = -0.132814265559E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.48D-07 Max=8.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.93D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.39D-08 Max=4.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000158328 0.000006090 0.000169344 2 1 0.000021714 -0.000006073 0.000016992 3 6 0.000141879 -0.000004912 0.000146988 4 1 0.000018910 -0.000002169 0.000013468 5 6 0.000059836 0.000024533 0.000058531 6 1 0.000002932 0.000004059 0.000002805 7 6 0.000010512 0.000021076 0.000014558 8 1 -0.000006887 0.000009709 -0.000001204 9 6 0.000048492 0.000017972 0.000055725 10 6 0.000086821 0.000014685 0.000107025 11 6 0.000064929 0.000015042 0.000080438 12 1 0.000009217 -0.000000559 0.000008473 13 1 -0.000004094 0.000001061 0.000006372 14 6 0.000051921 0.000021725 0.000054119 15 1 0.000005911 -0.000000499 0.000008515 16 1 0.000001480 0.000004154 0.000002294 17 16 -0.000418865 -0.000072048 -0.000418869 18 8 0.000101793 0.000019583 -0.000065859 19 8 -0.000354829 -0.000073427 -0.000259715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418869 RMS 0.000112210 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024629375 at pt 286 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 13.00806 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253222 0.796953 1.606484 2 1 0 -0.104773 1.742110 2.015739 3 6 0 -0.275966 -0.380002 1.992583 4 1 0 -1.084201 -0.437047 2.721592 5 6 0 0.216338 -1.635790 1.438657 6 1 0 -0.259377 -2.554027 1.779696 7 6 0 1.219792 -1.642419 0.540480 8 1 0 1.594928 -2.572937 0.112464 9 6 0 1.866491 -0.402074 0.076872 10 6 0 1.342775 0.880638 0.618359 11 6 0 1.817303 2.078460 0.237191 12 1 0 1.447263 3.015137 0.625996 13 1 0 2.612240 2.206522 -0.482561 14 6 0 2.884883 -0.459688 -0.797485 15 1 0 3.403572 0.410065 -1.173084 16 1 0 3.268868 -1.385712 -1.200151 17 16 0 -1.788286 0.346257 -1.197117 18 8 0 -2.826238 0.626809 -0.288747 19 8 0 -1.280474 -0.772538 -1.881786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090400 0.000000 3 C 1.346972 2.129131 0.000000 4 H 2.134226 2.491231 1.089932 0.000000 5 C 2.438804 3.441852 1.458150 2.185019 0.000000 6 H 3.394382 4.305393 2.184487 2.459493 1.088932 7 C 2.832165 3.922486 2.437128 3.393900 1.346732 8 H 3.922809 5.013089 3.441519 4.306658 2.130151 9 C 2.525869 3.498944 2.874118 3.962619 2.469721 10 C 1.473268 2.188652 2.469418 3.471325 2.876484 11 C 2.442043 2.640216 3.675215 4.573702 4.219273 12 H 2.703226 2.441475 4.045250 4.766278 4.879213 13 H 3.451950 3.720126 4.599802 5.560461 4.918820 14 C 3.779398 4.658345 4.216846 5.304530 3.674871 15 H 4.219050 4.924572 4.917789 6.002183 4.600562 16 H 4.662119 5.613080 4.875536 5.935423 4.042745 17 S 3.497293 3.886523 3.603990 4.057780 3.859317 18 O 3.619934 3.736432 3.566794 3.637118 4.166599 19 O 4.121111 4.785021 4.021673 4.619758 3.743126 6 7 8 9 10 6 H 0.000000 7 C 2.134158 0.000000 8 H 2.493686 1.090774 0.000000 9 C 3.471287 1.473638 2.188072 0.000000 10 C 3.963902 2.527253 3.499527 1.487560 0.000000 11 C 5.305833 3.780733 4.658380 2.486196 1.343594 12 H 5.937949 4.663892 5.613564 3.486348 2.137069 13 H 6.002235 4.218989 4.922622 2.770177 2.140452 14 C 4.573237 2.441624 2.637767 1.343481 2.485796 15 H 5.560751 3.452229 3.717812 2.141162 2.770846 16 H 4.763714 2.700816 2.436090 2.136585 3.486138 17 S 4.428389 4.002825 4.656483 3.942137 3.658559 18 O 4.580934 4.712470 5.472299 4.818089 4.274101 19 O 4.197951 3.588230 3.935277 3.725182 3.983108 11 12 13 14 15 11 C 0.000000 12 H 1.079567 0.000000 13 H 1.079985 1.799981 0.000000 14 C 2.941509 4.020878 2.698552 0.000000 15 H 2.699753 3.721590 2.080933 1.080085 0.000000 16 H 4.021627 5.101033 3.721592 1.080327 1.801026 17 S 4.249474 4.573340 4.830715 4.758966 5.192305 18 O 4.893503 4.980329 5.666578 5.835768 6.295995 19 O 4.713224 5.298680 5.097633 4.315528 4.882734 16 17 18 19 16 H 0.000000 17 S 5.345515 0.000000 18 O 6.483149 1.407548 0.000000 19 O 4.640811 1.406537 2.623992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783715 0.6802198 0.6665042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8531847714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000416 0.000099 0.000472 Rot= 1.000000 -0.000057 -0.000025 0.000009 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) = -0.133359375789E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.46D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.45D-07 Max=8.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.44D-08 Max=4.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000147862 0.000006660 0.000157174 2 1 0.000021023 -0.000006849 0.000015354 3 6 0.000130727 -0.000004123 0.000132863 4 1 0.000017894 -0.000002227 0.000011808 5 6 0.000049649 0.000027089 0.000048816 6 1 0.000002047 0.000004738 0.000001907 7 6 0.000004176 0.000022591 0.000008176 8 1 -0.000007552 0.000010750 -0.000001176 9 6 0.000043382 0.000018181 0.000050816 10 6 0.000080706 0.000015042 0.000100155 11 6 0.000062151 0.000015878 0.000076665 12 1 0.000008996 -0.000000684 0.000007931 13 1 -0.000004119 0.000001127 0.000006545 14 6 0.000049231 0.000021730 0.000051418 15 1 0.000005471 -0.000001050 0.000008546 16 1 0.000001280 0.000004373 0.000002223 17 16 -0.000370347 -0.000083593 -0.000373091 18 8 0.000099071 0.000017542 -0.000067038 19 8 -0.000341647 -0.000067178 -0.000239091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373091 RMS 0.000102831 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.026485012 at pt 286 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 13.30062 # 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 0.263685 0.797463 1.618251 2 1 0 -0.090274 1.742160 2.032017 3 6 0 -0.266965 -0.379429 2.002443 4 1 0 -1.072263 -0.436964 2.734611 5 6 0 0.219647 -1.634532 1.441914 6 1 0 -0.257876 -2.552634 1.780819 7 6 0 1.220255 -1.640760 0.540574 8 1 0 1.591233 -2.570733 0.107796 9 6 0 1.869731 -0.400630 0.080331 10 6 0 1.348842 0.881737 0.625358 11 6 0 1.821807 2.079747 0.242855 12 1 0 1.453804 3.016178 0.634205 13 1 0 2.613201 2.208246 -0.480701 14 6 0 2.888423 -0.458115 -0.793680 15 1 0 3.409517 0.411482 -1.166292 16 1 0 3.270482 -1.383866 -1.198787 17 16 0 -1.796759 0.343787 -1.208073 18 8 0 -2.824218 0.628983 -0.289406 19 8 0 -1.298485 -0.777443 -1.895689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090387 0.000000 3 C 1.346948 2.129139 0.000000 4 H 2.134204 2.491289 1.089901 0.000000 5 C 2.438777 3.441848 1.458172 2.185010 0.000000 6 H 3.394348 4.305397 2.184495 2.459472 1.088942 7 C 2.832198 3.922504 2.437179 3.393901 1.346725 8 H 3.922831 5.013097 3.441570 4.306662 2.130162 9 C 2.525867 3.498892 2.874097 3.962556 2.469656 10 C 1.473263 2.188624 2.469360 3.471263 2.876361 11 C 2.442071 2.640288 3.675142 4.573655 4.219067 12 H 2.703225 2.441552 4.045154 4.766225 4.879000 13 H 3.451974 3.720183 4.599719 5.560396 4.918586 14 C 3.779303 4.658156 4.216749 5.304368 3.674807 15 H 4.218876 4.924269 4.917616 6.001938 4.600455 16 H 4.662051 5.612915 4.875479 5.935291 4.042738 17 S 3.526947 3.919913 3.629149 4.084020 3.873251 18 O 3.633550 3.755345 3.578968 3.653801 4.169663 19 O 4.155536 4.820275 4.051900 4.648310 3.765492 6 7 8 9 10 6 H 0.000000 7 C 2.134149 0.000000 8 H 2.493699 1.090767 0.000000 9 C 3.471238 1.473624 2.188074 0.000000 10 C 3.963778 2.527195 3.499454 1.487563 0.000000 11 C 5.305597 3.780566 4.658151 2.486157 1.343589 12 H 5.937696 4.663731 5.613339 3.486308 2.137038 13 H 6.001960 4.218785 4.922336 2.770150 2.140466 14 C 4.573210 2.441653 2.637901 1.343478 2.485796 15 H 5.560685 3.452240 3.717939 2.141153 2.770836 16 H 4.763756 2.700889 2.436327 2.136586 3.486138 17 S 4.437441 4.012302 4.658801 3.956929 3.680444 18 O 4.581990 4.711515 5.467372 4.819748 4.279616 19 O 4.213180 3.608982 3.947190 3.752898 4.014587 11 12 13 14 15 11 C 0.000000 12 H 1.079576 0.000000 13 H 1.079976 1.799992 0.000000 14 C 2.941567 4.020907 2.698737 0.000000 15 H 2.699930 3.721699 2.081469 1.080082 0.000000 16 H 4.021642 5.101036 3.721684 1.080322 1.801017 17 S 4.267642 4.593672 4.842832 4.771341 5.206883 18 O 4.896281 4.985301 5.665350 5.836981 6.298864 19 O 4.740584 5.326070 5.120334 4.341267 4.910280 16 17 18 19 16 H 0.000000 17 S 5.353672 0.000000 18 O 6.482585 1.407465 0.000000 19 O 4.661425 1.406503 2.624127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743762 0.6761532 0.6621164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5155417906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000413 0.000111 0.000469 Rot= 1.000000 -0.000061 -0.000023 0.000011 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) = -0.133862428100E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=1.46D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.48D-08 Max=5.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.77D-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 0.000137185 0.000006915 0.000144984 2 1 0.000020234 -0.000007625 0.000013689 3 6 0.000119733 -0.000003443 0.000118830 4 1 0.000016802 -0.000002286 0.000010189 5 6 0.000040328 0.000029303 0.000039973 6 1 0.000001293 0.000005420 0.000001099 7 6 -0.000000901 0.000023910 0.000002633 8 1 -0.000008016 0.000011718 -0.000001052 9 6 0.000038795 0.000018150 0.000046200 10 6 0.000074846 0.000015120 0.000093343 11 6 0.000059588 0.000016544 0.000073021 12 1 0.000008774 -0.000000824 0.000007405 13 1 -0.000004027 0.000001196 0.000006667 14 6 0.000046666 0.000021617 0.000048704 15 1 0.000004971 -0.000001643 0.000008547 16 1 0.000001114 0.000004580 0.000002157 17 16 -0.000323389 -0.000095180 -0.000331154 18 8 0.000095235 0.000015673 -0.000067338 19 8 -0.000329230 -0.000059145 -0.000217897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331154 RMS 0.000094017 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 = 0.000000010 at pt 7 Maximum DWI gradient std dev = 0.028717621 at pt 286 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29256 NET REACTION COORDINATE UP TO THIS POINT = 13.59318 # 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 0.274207 0.798075 1.630009 2 1 0 -0.075525 1.742270 2.048462 3 6 0 -0.258117 -0.378727 2.012076 4 1 0 -1.060470 -0.436774 2.747386 5 6 0 0.222555 -1.633078 1.444722 6 1 0 -0.256988 -2.551004 1.781279 7 6 0 1.220355 -1.638895 0.540282 8 1 0 1.586995 -2.568273 0.102574 9 6 0 1.872914 -0.399038 0.083717 10 6 0 1.354982 0.882968 0.632406 11 6 0 1.826495 2.081167 0.248723 12 1 0 1.460615 3.017338 0.642705 13 1 0 2.614347 2.210118 -0.478594 14 6 0 2.892058 -0.456432 -0.789767 15 1 0 3.415788 0.412962 -1.159138 16 1 0 3.272101 -1.381898 -1.197401 17 16 0 -1.804780 0.340978 -1.218538 18 8 0 -2.822038 0.631212 -0.290262 19 8 0 -1.317118 -0.782665 -1.909763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090376 0.000000 3 C 1.346926 2.129153 0.000000 4 H 2.134185 2.491354 1.089871 0.000000 5 C 2.438751 3.441849 1.458195 2.185001 0.000000 6 H 3.394317 4.305406 2.184504 2.459455 1.088954 7 C 2.832229 3.922523 2.437229 3.393902 1.346719 8 H 3.922852 5.013106 3.441620 4.306668 2.130176 9 C 2.525858 3.498833 2.874070 3.962486 2.469590 10 C 1.473259 2.188598 2.469303 3.471205 2.876237 11 C 2.442104 2.640377 3.675065 4.573610 4.218845 12 H 2.703232 2.441655 4.045056 4.766177 4.878770 13 H 3.452003 3.720256 4.599631 5.560329 4.918330 14 C 3.779186 4.657937 4.216630 5.304179 3.674737 15 H 4.218671 4.923923 4.917413 6.001655 4.600338 16 H 4.661963 5.612722 4.875402 5.935131 4.042727 17 S 3.556029 3.953129 3.653356 4.109434 3.885864 18 O 3.647193 3.774575 3.590881 3.670289 4.172136 19 O 4.190590 4.856377 4.082337 4.677023 3.787660 6 7 8 9 10 6 H 0.000000 7 C 2.134142 0.000000 8 H 2.493716 1.090759 0.000000 9 C 3.471190 1.473611 2.188078 0.000000 10 C 3.963650 2.527134 3.499374 1.487566 0.000000 11 C 5.305340 3.780380 4.657897 2.486121 1.343584 12 H 5.937419 4.663553 5.613089 3.486271 2.137007 13 H 6.001656 4.218556 4.922014 2.770128 2.140478 14 C 4.573183 2.441688 2.638055 1.343474 2.485794 15 H 5.560614 3.452255 3.718085 2.141143 2.770823 16 H 4.763803 2.700972 2.436597 2.136587 3.486138 17 S 4.445011 4.020545 4.659744 3.971010 3.701870 18 O 4.582277 4.710003 5.461739 4.821187 4.285113 19 O 4.227847 3.629686 3.958758 3.781195 4.046860 11 12 13 14 15 11 C 0.000000 12 H 1.079587 0.000000 13 H 1.079967 1.800004 0.000000 14 C 2.941648 4.020956 2.698970 0.000000 15 H 2.700154 3.721843 2.082119 1.080080 0.000000 16 H 4.021675 5.101054 3.721814 1.080318 1.801008 17 S 4.285705 4.614102 4.854882 4.783304 5.221402 18 O 4.899156 4.990506 5.664159 5.838096 6.301829 19 O 4.768951 5.354524 5.144066 4.367835 4.938963 16 17 18 19 16 H 0.000000 17 S 5.361293 0.000000 18 O 6.481824 1.407390 0.000000 19 O 4.682677 1.406478 2.624237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706184 0.6721611 0.6578012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1843789957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000411 0.000124 0.000465 Rot= 1.000000 -0.000065 -0.000021 0.000012 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) = -0.134325507562E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.39D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.36D-07 Max=8.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.52D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126468 0.000006860 0.000132995 2 1 0.000019361 -0.000008391 0.000012031 3 6 0.000109063 -0.000002843 0.000105098 4 1 0.000015647 -0.000002340 0.000008644 5 6 0.000031830 0.000031196 0.000031986 6 1 0.000000668 0.000006102 0.000000377 7 6 -0.000004821 0.000025053 -0.000002172 8 1 -0.000008304 0.000012602 -0.000000864 9 6 0.000034688 0.000017887 0.000041887 10 6 0.000069295 0.000014936 0.000086673 11 6 0.000057255 0.000017051 0.000069537 12 1 0.000008542 -0.000000984 0.000006885 13 1 -0.000003821 0.000001271 0.000006744 14 6 0.000044209 0.000021391 0.000045976 15 1 0.000004413 -0.000002271 0.000008519 16 1 0.000000980 0.000004774 0.000002098 17 16 -0.000278731 -0.000106835 -0.000293551 18 8 0.000090593 0.000013947 -0.000066862 19 8 -0.000317336 -0.000049405 -0.000196002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317336 RMS 0.000085869 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031556263 at pt 286 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29255 NET REACTION COORDINATE UP TO THIS POINT = 13.88573 # 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 0.284755 0.798788 1.641712 2 1 0 -0.060578 1.742433 2.065005 3 6 0 -0.249466 -0.377895 2.021423 4 1 0 -1.048893 -0.436479 2.759827 5 6 0 0.225049 -1.631423 1.447054 6 1 0 -0.256723 -2.549132 1.781049 7 6 0 1.220109 -1.636816 0.539604 8 1 0 1.582259 -2.565545 0.096827 9 6 0 1.876051 -0.397295 0.087028 10 6 0 1.361197 0.884331 0.639494 11 6 0 1.831395 2.082719 0.254816 12 1 0 1.467721 3.018618 0.651512 13 1 0 2.615738 2.212141 -0.476189 14 6 0 2.895797 -0.454638 -0.785749 15 1 0 3.422386 0.414501 -1.151632 16 1 0 3.273741 -1.379805 -1.195993 17 16 0 -1.812325 0.337822 -1.228485 18 8 0 -2.819718 0.633501 -0.291315 19 8 0 -1.336388 -0.788202 -1.923966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 C 1.346906 2.129172 0.000000 4 H 2.134170 2.491426 1.089842 0.000000 5 C 2.438726 3.441853 1.458217 2.184993 0.000000 6 H 3.394287 4.305419 2.184514 2.459440 1.088966 7 C 2.832260 3.922542 2.437278 3.393903 1.346714 8 H 3.922872 5.013115 3.441671 4.306676 2.130191 9 C 2.525842 3.498766 2.874036 3.962409 2.469524 10 C 1.473256 2.188576 2.469246 3.471150 2.876109 11 C 2.442142 2.640482 3.674984 4.573566 4.218606 12 H 2.703247 2.441783 4.044958 4.766134 4.878524 13 H 3.452035 3.720343 4.599537 5.560261 4.918052 14 C 3.779045 4.657690 4.216489 5.303963 3.674660 15 H 4.218433 4.923535 4.917181 6.001334 4.600210 16 H 4.661854 5.612501 4.875303 5.934943 4.042713 17 S 3.584447 3.986054 3.676504 4.133885 3.897092 18 O 3.660829 3.794052 3.602482 3.686482 4.174017 19 O 4.226192 4.893230 4.112888 4.705772 3.809578 6 7 8 9 10 6 H 0.000000 7 C 2.134137 0.000000 8 H 2.493738 1.090753 0.000000 9 C 3.471143 1.473600 2.188086 0.000000 10 C 3.963519 2.527067 3.499286 1.487568 0.000000 11 C 5.305061 3.780175 4.657617 2.486085 1.343577 12 H 5.937120 4.663357 5.612813 3.486235 2.136977 13 H 6.001322 4.218303 4.921657 2.770109 2.140490 14 C 4.573154 2.441728 2.638229 1.343469 2.485791 15 H 5.560538 3.452275 3.718252 2.141131 2.770807 16 H 4.763852 2.701066 2.436899 2.136588 3.486138 17 S 4.451033 4.027529 4.659313 3.984355 3.722803 18 O 4.581789 4.707969 5.455452 4.822440 4.290615 19 O 4.241897 3.650342 3.970019 3.810074 4.079909 11 12 13 14 15 11 C 0.000000 12 H 1.079598 0.000000 13 H 1.079958 1.800016 0.000000 14 C 2.941753 4.021023 2.699253 0.000000 15 H 2.700426 3.722024 2.082886 1.080078 0.000000 16 H 4.021727 5.101089 3.721984 1.080313 1.801000 17 S 4.303666 4.634626 4.866904 4.794833 5.235837 18 O 4.902178 4.995983 5.663079 5.839146 6.304917 19 O 4.798346 5.384049 5.168888 4.395247 4.968795 16 17 18 19 16 H 0.000000 17 S 5.368368 0.000000 18 O 6.480902 1.407322 0.000000 19 O 4.704597 1.406464 2.624321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2671181 0.6682428 0.6535630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.8601427768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6_IRCPM6att3.chk" B after Tr= 0.000408 0.000136 0.000459 Rot= 1.000000 -0.000069 -0.000019 0.000014 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) = -0.134750891718E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=5.40D-03 Max=9.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=3.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.31D-07 Max=7.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.54D-08 Max=5.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.75D-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 0.000115839 0.000006503 0.000121387 2 1 0.000018425 -0.000009133 0.000010416 3 6 0.000098832 -0.000002267 0.000091840 4 1 0.000014448 -0.000002382 0.000007199 5 6 0.000024166 0.000032759 0.000024855 6 1 0.000000168 0.000006783 -0.000000265 7 6 -0.000007722 0.000026028 -0.000006340 8 1 -0.000008430 0.000013393 -0.000000636 9 6 0.000031035 0.000017413 0.000037867 10 6 0.000064092 0.000014515 0.000080199 11 6 0.000055151 0.000017394 0.000066250 12 1 0.000008313 -0.000001160 0.000006388 13 1 -0.000003507 0.000001347 0.000006759 14 6 0.000041844 0.000021066 0.000043256 15 1 0.000003807 -0.000002929 0.000008468 16 1 0.000000869 0.000004958 0.000002041 17 16 -0.000237116 -0.000118458 -0.000260520 18 8 0.000085451 0.000012342 -0.000065736 19 8 -0.000305665 -0.000038171 -0.000173429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305665 RMS 0.000078468 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 = 0.000000009 at pt 27 Maximum DWI gradient std dev = 0.035265798 at pt 382 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29255 NET REACTION COORDINATE UP TO THIS POINT = 14.17828 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001392 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006977 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00046 0.14636 3 -0.00165 0.42932 4 -0.00284 0.72090 5 -0.00405 1.01315 6 -0.00526 1.30558 7 -0.00642 1.59809 8 -0.00753 1.89063 9 -0.00858 2.18319 10 -0.00956 2.47577 11 -0.01047 2.76835 12 -0.01131 3.06093 13 -0.01209 3.35351 14 -0.01280 3.64608 15 -0.01346 3.93865 16 -0.01406 4.23121 17 -0.01461 4.52377 18 -0.01511 4.81632 19 -0.01557 5.10886 20 -0.01599 5.40140 21 -0.01638 5.69395 22 -0.01673 5.98649 23 -0.01705 6.27904 24 -0.01734 6.57160 25 -0.01761 6.86416 26 -0.01785 7.15673 27 -0.01808 7.44930 28 -0.01828 7.74188 29 -0.01847 8.03445 30 -0.01865 8.32702 31 -0.01881 8.61959 32 -0.01895 8.91216 33 -0.01909 9.20472 34 -0.01922 9.49728 35 -0.01934 9.78985 36 -0.01945 10.08240 37 -0.01955 10.37497 38 -0.01965 10.66753 39 -0.01975 10.96009 40 -0.01983 11.25266 41 -0.01992 11.54523 42 -0.02000 11.83780 43 -0.02007 12.13037 44 -0.02014 12.42293 45 -0.02020 12.71550 46 -0.02026 13.00806 47 -0.02031 13.30062 48 -0.02036 13.59318 49 -0.02041 13.88573 50 -0.02045 14.17828 -------------------------------------------------------------------------- Total number of points: 49 Total number of gradient calculations: 50 Total number of Hessian calculations: 50 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284755 0.798788 1.641712 2 1 0 -0.060578 1.742433 2.065005 3 6 0 -0.249466 -0.377895 2.021423 4 1 0 -1.048893 -0.436479 2.759827 5 6 0 0.225049 -1.631423 1.447054 6 1 0 -0.256723 -2.549132 1.781049 7 6 0 1.220109 -1.636816 0.539604 8 1 0 1.582259 -2.565545 0.096827 9 6 0 1.876051 -0.397295 0.087028 10 6 0 1.361197 0.884331 0.639494 11 6 0 1.831395 2.082719 0.254816 12 1 0 1.467721 3.018618 0.651512 13 1 0 2.615738 2.212141 -0.476189 14 6 0 2.895797 -0.454638 -0.785749 15 1 0 3.422386 0.414501 -1.151632 16 1 0 3.273741 -1.379805 -1.195993 17 16 0 -1.812325 0.337822 -1.228485 18 8 0 -2.819718 0.633501 -0.291315 19 8 0 -1.336388 -0.788202 -1.923966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 C 1.346906 2.129172 0.000000 4 H 2.134170 2.491426 1.089842 0.000000 5 C 2.438726 3.441853 1.458217 2.184993 0.000000 6 H 3.394287 4.305419 2.184514 2.459440 1.088966 7 C 2.832260 3.922542 2.437278 3.393903 1.346714 8 H 3.922872 5.013115 3.441671 4.306676 2.130191 9 C 2.525842 3.498766 2.874036 3.962409 2.469524 10 C 1.473256 2.188576 2.469246 3.471150 2.876109 11 C 2.442142 2.640482 3.674984 4.573566 4.218606 12 H 2.703247 2.441783 4.044958 4.766134 4.878524 13 H 3.452035 3.720343 4.599537 5.560261 4.918052 14 C 3.779045 4.657690 4.216489 5.303963 3.674660 15 H 4.218433 4.923535 4.917181 6.001334 4.600210 16 H 4.661854 5.612501 4.875303 5.934943 4.042713 17 S 3.584447 3.986054 3.676504 4.133885 3.897092 18 O 3.660829 3.794052 3.602482 3.686482 4.174017 19 O 4.226192 4.893230 4.112888 4.705772 3.809578 6 7 8 9 10 6 H 0.000000 7 C 2.134137 0.000000 8 H 2.493738 1.090753 0.000000 9 C 3.471143 1.473600 2.188086 0.000000 10 C 3.963519 2.527067 3.499286 1.487568 0.000000 11 C 5.305061 3.780175 4.657617 2.486085 1.343577 12 H 5.937120 4.663357 5.612813 3.486235 2.136977 13 H 6.001322 4.218303 4.921657 2.770109 2.140490 14 C 4.573154 2.441728 2.638229 1.343469 2.485791 15 H 5.560538 3.452275 3.718252 2.141131 2.770807 16 H 4.763852 2.701066 2.436899 2.136588 3.486138 17 S 4.451033 4.027529 4.659313 3.984355 3.722803 18 O 4.581789 4.707969 5.455452 4.822440 4.290615 19 O 4.241897 3.650342 3.970019 3.810074 4.079909 11 12 13 14 15 11 C 0.000000 12 H 1.079598 0.000000 13 H 1.079958 1.800016 0.000000 14 C 2.941753 4.021023 2.699253 0.000000 15 H 2.700426 3.722024 2.082886 1.080078 0.000000 16 H 4.021727 5.101089 3.721984 1.080313 1.801000 17 S 4.303666 4.634626 4.866904 4.794833 5.235837 18 O 4.902178 4.995983 5.663079 5.839146 6.304917 19 O 4.798346 5.384049 5.168888 4.395247 4.968795 16 17 18 19 16 H 0.000000 17 S 5.368368 0.000000 18 O 6.480902 1.407322 0.000000 19 O 4.704597 1.406464 2.624321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2671181 0.6682428 0.6535630 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18893 -1.11980 -1.09048 -1.01343 -0.99073 Alpha occ. eigenvalues -- -0.90317 -0.83658 -0.76761 -0.73723 -0.72024 Alpha occ. eigenvalues -- -0.62861 -0.60609 -0.59247 -0.56136 -0.54572 Alpha occ. eigenvalues -- -0.54196 -0.52770 -0.52467 -0.50759 -0.49316 Alpha occ. eigenvalues -- -0.48728 -0.44876 -0.44167 -0.44092 -0.42702 Alpha occ. eigenvalues -- -0.40067 -0.39916 -0.35319 -0.32000 Alpha virt. eigenvalues -- -0.02933 -0.01492 0.01531 0.03743 0.03805 Alpha virt. eigenvalues -- 0.09357 0.11118 0.13935 0.14226 0.15314 Alpha virt. eigenvalues -- 0.16725 0.18848 0.19633 0.19863 0.21134 Alpha virt. eigenvalues -- 0.21420 0.21686 0.21929 0.22222 0.22447 Alpha virt. eigenvalues -- 0.22652 0.22770 0.23799 0.30401 0.31199 Alpha virt. eigenvalues -- 0.31534 0.32671 0.35306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.195045 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844301 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122603 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157420 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848614 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150272 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846350 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.953905 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.938961 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374732 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842436 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840897 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349701 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842964 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841818 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855399 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576906 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 S 0.000000 18 O 0.000000 19 O 6.568570 Mulliken charges: 1 1 C -0.195045 2 H 0.155699 3 C -0.122603 4 H 0.150893 5 C -0.157420 6 H 0.151386 7 C -0.150272 8 H 0.153650 9 C 0.046095 10 C 0.061039 11 C -0.374732 12 H 0.157564 13 H 0.159103 14 C -0.349701 15 H 0.157036 16 H 0.158182 17 S 1.144601 18 O -0.576906 19 O -0.568570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039346 3 C 0.028290 5 C -0.006033 7 C 0.003378 9 C 0.046095 10 C 0.061039 11 C -0.058065 14 C -0.034483 17 S 1.144601 18 O -0.576906 19 O -0.568570 APT charges: 1 1 C -0.195045 2 H 0.155699 3 C -0.122603 4 H 0.150893 5 C -0.157420 6 H 0.151386 7 C -0.150272 8 H 0.153650 9 C 0.046095 10 C 0.061039 11 C -0.374732 12 H 0.157564 13 H 0.159103 14 C -0.349701 15 H 0.157036 16 H 0.158182 17 S 1.144601 18 O -0.576906 19 O -0.568570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039346 3 C 0.028290 5 C -0.006033 7 C 0.003378 9 C 0.046095 10 C 0.061039 11 C -0.058065 14 C -0.034483 17 S 1.144601 18 O -0.576906 19 O -0.568570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0439 Y= 0.8583 Z= -0.3708 Tot= 1.4014 N-N= 3.268601427768D+02 E-N=-5.823550390174D+02 KE=-3.415982844257D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.998 -4.237 92.977 -50.005 11.068 62.028 This type of calculation cannot be archived. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:51:28 2018.