Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6612. 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 08-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -endo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33333 0.38739 0. C -1.49075 1.41213 0.26856 C -0.31759 1.23721 1.11928 C -0.04436 -0.09651 1.64764 C -0.98239 -1.16341 1.30827 C -2.07015 -0.93259 0.5357 H 1.33172 2.28077 2.06757 H -3.21638 0.51741 -0.62183 H -1.66498 2.41028 -0.13423 C 0.57431 2.26064 1.29159 C 1.1236 -0.38169 2.31331 H -0.76931 -2.15529 1.70576 H -2.77407 -1.72796 0.29027 H 1.35535 -1.38814 2.63829 S 2.51093 -0.04079 0.47761 O 2.26286 -1.14359 -0.39152 O 2.21242 1.37094 0.31757 H 1.69019 0.36848 2.85245 H 0.50279 3.18838 0.7369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333333 0.387387 0.000000 2 6 0 -1.490746 1.412126 0.268562 3 6 0 -0.317590 1.237207 1.119277 4 6 0 -0.044364 -0.096512 1.647640 5 6 0 -0.982389 -1.163406 1.308265 6 6 0 -2.070153 -0.932588 0.535697 7 1 0 1.331723 2.280770 2.067569 8 1 0 -3.216377 0.517411 -0.621833 9 1 0 -1.664981 2.410279 -0.134231 10 6 0 0.574309 2.260641 1.291592 11 6 0 1.123605 -0.381692 2.313312 12 1 0 -0.769313 -2.155287 1.705757 13 1 0 -2.774066 -1.727960 0.290268 14 1 0 1.355351 -1.388138 2.638286 15 16 0 2.510927 -0.040795 0.477614 16 8 0 2.262864 -1.143591 -0.391520 17 8 0 2.212417 1.370941 0.317566 18 1 0 1.690187 0.368482 2.852453 19 1 0 0.502795 3.188378 0.736899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457274 1.459660 0.000000 4 C 2.861513 2.503970 1.460351 0.000000 5 C 2.437533 2.823610 2.498123 1.460592 0.000000 6 C 1.448644 2.429971 2.849571 2.457491 1.354019 7 H 4.614366 3.457933 2.169911 2.778745 4.218294 8 H 1.087819 2.138018 3.457244 3.948300 3.397223 9 H 2.134667 1.090371 2.182394 3.476416 3.913815 10 C 3.692109 2.455814 1.368427 2.462864 3.761341 11 C 4.230049 3.772747 2.474590 1.374263 2.460977 12 H 3.438162 3.913110 3.472323 2.183457 1.089600 13 H 2.180182 3.392274 3.938749 3.457652 2.136620 14 H 4.870260 4.642988 3.463893 2.146830 2.698979 15 S 4.886544 4.262402 3.169468 2.810974 3.762113 16 O 4.860268 4.588789 3.822231 3.252361 3.663513 17 O 4.661767 3.703716 2.657360 3.002595 4.196568 18 H 4.932095 4.228950 2.791012 2.162513 3.445847 19 H 4.053664 2.710833 2.150887 3.452439 4.633601 6 7 8 9 10 6 C 0.000000 7 H 4.923927 0.000000 8 H 2.180872 5.570236 0.000000 9 H 3.433326 3.720878 2.495503 0.000000 10 C 4.214412 1.084537 4.590136 2.658906 0.000000 11 C 3.696416 2.681866 5.315911 4.643466 2.885751 12 H 2.134530 4.921774 4.306868 5.003216 4.634358 13 H 1.090113 6.007181 2.463586 4.305263 5.303131 14 H 4.045057 3.713107 5.929603 5.589027 3.967014 15 S 4.667436 3.050925 5.858531 4.880607 3.116032 16 O 4.436135 4.317452 5.730101 5.303221 4.156065 17 O 4.867672 2.160074 5.575194 4.039624 2.103257 18 H 4.604378 2.097948 6.013918 4.934204 2.694761 19 H 4.862397 1.811507 4.776239 2.462429 1.083280 11 12 13 14 15 11 C 0.000000 12 H 2.664189 0.000000 13 H 4.593145 2.491034 0.000000 14 H 1.082704 2.443834 4.762431 0.000000 15 S 2.326083 4.091379 5.550926 2.796282 0.000000 16 O 3.032246 3.823114 5.116345 3.172240 1.425864 17 O 2.870581 4.822040 5.871026 3.705782 1.451800 18 H 1.083720 3.705869 5.557825 1.801027 2.545777 19 H 3.951694 5.577786 5.925173 5.028581 3.811480 16 17 18 19 16 O 0.000000 17 O 2.613086 0.000000 18 H 3.624594 2.775482 0.000000 19 H 4.810107 2.530163 3.719850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574573 0.8107167 0.6888323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0586309144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825321883E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209021 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242992 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101635 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826412 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808500 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621871 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645423 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852578 Mulliken charges: 1 1 C -0.209021 2 C -0.079325 3 C -0.141782 4 C 0.191502 5 C -0.242992 6 C -0.058326 7 H 0.151139 8 H 0.153601 9 H 0.143524 10 C -0.101635 11 C -0.529555 12 H 0.161784 13 H 0.142550 14 H 0.173588 15 S 1.191500 16 O -0.621871 17 O -0.645423 18 H 0.173320 19 H 0.147422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055420 2 C 0.064199 3 C -0.141782 4 C 0.191502 5 C -0.081208 6 C 0.084224 10 C 0.196926 11 C -0.182647 15 S 1.191500 16 O -0.621871 17 O -0.645423 APT charges: 1 1 C -0.209021 2 C -0.079325 3 C -0.141782 4 C 0.191502 5 C -0.242992 6 C -0.058326 7 H 0.151139 8 H 0.153601 9 H 0.143524 10 C -0.101635 11 C -0.529555 12 H 0.161784 13 H 0.142550 14 H 0.173588 15 S 1.191500 16 O -0.621871 17 O -0.645423 18 H 0.173320 19 H 0.147422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055420 2 C 0.064199 3 C -0.141782 4 C 0.191502 5 C -0.081208 6 C 0.084224 10 C 0.196926 11 C -0.182647 15 S 1.191500 16 O -0.621871 17 O -0.645423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3973 Z= 2.4954 Tot= 2.8928 N-N= 3.410586309144D+02 E-N=-6.106974972873D+02 KE=-3.438845237145D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.457 5.273 124.275 19.037 1.579 50.899 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001456 0.000004958 -0.000000645 2 6 -0.000004117 -0.000002046 -0.000004393 3 6 0.000010597 0.000011830 0.000005845 4 6 0.000011444 -0.000004536 0.000009105 5 6 -0.000003160 -0.000001712 -0.000002802 6 6 0.000001925 -0.000002663 0.000001770 7 1 0.000002501 -0.000002705 -0.000006626 8 1 0.000000047 -0.000000100 0.000000234 9 1 -0.000000116 0.000000292 -0.000000030 10 6 -0.000023217 0.000001130 0.000004415 11 6 -0.000013469 -0.000001551 0.000003108 12 1 0.000000023 -0.000000251 0.000000162 13 1 -0.000000030 0.000000000 0.000000145 14 1 -0.000000229 0.000000344 -0.000000001 15 16 -0.000001099 0.000009147 -0.000009987 16 8 0.000000452 0.000000872 0.000000513 17 8 0.000014563 -0.000010748 0.000002391 18 1 0.000001126 0.000000150 -0.000002157 19 1 0.000001301 -0.000002409 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023217 RMS 0.000005876 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: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819952 0.157890 -0.745908 2 6 0 -1.974887 1.182530 -0.477663 3 6 0 -0.802718 1.003947 0.369949 4 6 0 -0.531104 -0.325656 0.897330 5 6 0 -1.468542 -1.391680 0.562175 6 6 0 -2.557469 -1.160633 -0.210991 7 1 0 0.842341 2.051543 1.328234 8 1 0 -3.703298 0.290016 -1.366750 9 1 0 -2.149158 2.180765 -0.880070 10 6 0 0.104403 2.022418 0.532911 11 6 0 0.648301 -0.611412 1.552567 12 1 0 -1.256164 -2.383583 0.959771 13 1 0 -3.261114 -1.956625 -0.455403 14 1 0 0.876639 -1.618652 1.878262 15 16 0 2.019460 -0.269391 -0.262531 16 8 0 1.774200 -1.370273 -1.137530 17 8 0 1.709729 1.146789 -0.421708 18 1 0 1.201732 0.136968 2.108488 19 1 0 0.039187 2.945435 -0.031138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354982 0.000000 3 C 2.455642 1.457504 0.000000 4 C 2.858824 2.499949 1.455937 0.000000 5 C 2.436915 2.822092 2.493853 1.458604 0.000000 6 C 1.446906 2.429183 2.846410 2.455956 1.355333 7 H 4.615233 3.457343 2.173013 2.779048 4.216967 8 H 1.087751 2.138799 3.455313 3.945621 3.397497 9 H 2.135413 1.090310 2.181822 3.472665 3.912246 10 C 3.696443 2.459698 1.373574 2.459699 3.759132 11 C 4.231264 3.771098 2.472535 1.379126 2.463883 12 H 3.437130 3.911514 3.468265 2.182813 1.089523 13 H 2.179493 3.392516 3.935721 3.455850 2.137274 14 H 4.868999 4.639850 3.460243 2.148443 2.698792 15 S 4.882226 4.255486 3.160081 2.802467 3.755773 16 O 4.857456 4.583435 3.814436 3.247507 3.661261 17 O 4.647691 3.685214 2.638089 2.988191 4.184884 18 H 4.931729 4.227563 2.791414 2.164173 3.443576 19 H 4.056597 2.713616 2.153845 3.447800 4.629885 6 7 8 9 10 6 C 0.000000 7 H 4.924023 0.000000 8 H 2.180158 5.570346 0.000000 9 H 3.432103 3.720534 2.495424 0.000000 10 C 4.215538 1.085330 4.594400 2.664606 0.000000 11 C 3.699830 2.679423 5.317086 4.641095 2.876210 12 H 2.135342 4.920349 4.306890 5.001573 4.631003 13 H 1.090163 6.007089 2.464442 4.305204 5.304361 14 H 4.045721 3.711340 5.928654 5.585644 3.957741 15 S 4.663180 3.050062 5.855100 4.874628 3.090721 16 O 4.434611 4.319396 5.728183 5.298009 4.133878 17 O 4.855674 2.152496 5.561297 4.021220 2.062788 18 H 4.603840 2.098465 6.013320 4.933260 2.691003 19 H 4.861560 1.814385 4.779258 2.468656 1.083682 11 12 13 14 15 11 C 0.000000 12 H 2.668142 0.000000 13 H 4.596201 2.490951 0.000000 14 H 1.082935 2.444911 4.762480 0.000000 15 S 2.300356 4.085773 5.546928 2.776607 0.000000 16 O 3.013327 3.822116 5.115025 3.156313 1.427486 17 O 2.848800 4.813370 5.860169 3.692095 1.458367 18 H 1.084162 3.703239 5.556407 1.800248 2.540775 19 H 3.940851 5.572994 5.924709 5.017771 3.782873 16 17 18 19 16 O 0.000000 17 O 2.617663 0.000000 18 H 3.624380 2.771225 0.000000 19 H 4.781182 2.485635 3.717122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662727 0.8140820 0.6909364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4244834252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.919769 -0.433499 -1.411706 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557676237548E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024612 -0.000184905 0.000125335 2 6 0.000402736 0.000041295 0.000193970 3 6 -0.000147875 -0.000759251 -0.000279405 4 6 -0.000338780 0.000142275 -0.000552968 5 6 0.000197363 0.000170360 0.000186455 6 6 -0.000145194 0.000232510 -0.000059611 7 1 -0.000184519 0.000060966 0.000000098 8 1 0.000003316 0.000014291 0.000014017 9 1 0.000022822 -0.000003456 0.000007159 10 6 0.002376720 -0.000865742 -0.001273501 11 6 0.001581162 0.000011443 -0.001410423 12 1 0.000002006 0.000007964 0.000005143 13 1 0.000001563 0.000005540 0.000007774 14 1 0.000040278 -0.000008185 -0.000072613 15 16 -0.001199678 -0.000216481 0.001926311 16 8 -0.000260143 0.000301721 0.000124904 17 8 -0.002389292 0.001260832 0.001136303 18 1 -0.000095754 -0.000088934 0.000040994 19 1 0.000157881 -0.000122243 -0.000119942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389292 RMS 0.000702625 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 = 0.000003041 at pt 43 Maximum DWI gradient std dev = 0.072141059 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819912 0.157273 -0.744920 2 6 0 -1.972405 1.182332 -0.476407 3 6 0 -0.801891 0.999540 0.367785 4 6 0 -0.531913 -0.325087 0.893791 5 6 0 -1.467791 -1.390401 0.563212 6 6 0 -2.558120 -1.159275 -0.211033 7 1 0 0.837389 2.053521 1.337420 8 1 0 -3.703146 0.291679 -1.365310 9 1 0 -2.146908 2.180472 -0.878737 10 6 0 0.122369 2.013279 0.521133 11 6 0 0.660005 -0.611226 1.539162 12 1 0 -1.255950 -2.382446 0.960484 13 1 0 -3.260958 -1.956303 -0.454619 14 1 0 0.882816 -1.619079 1.867638 15 16 0 2.015349 -0.269206 -0.256138 16 8 0 1.772457 -1.368356 -1.136800 17 8 0 1.694120 1.153398 -0.413802 18 1 0 1.198021 0.134725 2.113666 19 1 0 0.059948 2.932708 -0.049828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356877 0.000000 3 C 2.453555 1.454708 0.000000 4 C 2.855342 2.494949 1.450588 0.000000 5 C 2.436131 2.820354 2.488661 1.456037 0.000000 6 C 1.444599 2.428293 2.842508 2.453980 1.357089 7 H 4.616031 3.455992 2.176765 2.780210 4.215905 8 H 1.087682 2.139831 3.452820 3.942164 3.397853 9 H 2.136394 1.090231 2.181166 3.468124 3.910442 10 C 3.701981 2.464474 1.380376 2.456606 3.757049 11 C 4.232899 3.769476 2.470593 1.385297 2.467207 12 H 3.435775 3.909681 3.463422 2.182064 1.089428 13 H 2.178531 3.392915 3.931967 3.453515 2.138147 14 H 4.867348 4.636242 3.456149 2.150408 2.697995 15 S 4.878580 4.249431 3.152116 2.795354 3.749758 16 O 4.854994 4.578877 3.807620 3.243737 3.659199 17 O 4.634478 3.667173 2.620042 2.975053 4.174105 18 H 4.931106 4.225821 2.792070 2.166148 3.440418 19 H 4.059530 2.715924 2.157384 3.442955 4.625914 6 7 8 9 10 6 C 0.000000 7 H 4.924352 0.000000 8 H 2.179153 5.570036 0.000000 9 H 3.430573 3.719341 2.495230 0.000000 10 C 4.217367 1.085909 4.599689 2.671555 0.000000 11 C 3.704034 2.678253 5.318673 4.638811 2.865913 12 H 2.136410 4.919548 4.306858 4.999676 4.627654 13 H 1.090215 6.007207 2.465423 4.305101 5.306277 14 H 4.046274 3.710955 5.927394 5.581970 3.947832 15 S 4.659493 3.053207 5.852012 4.869593 3.065495 16 O 4.433357 4.324969 5.726269 5.293600 4.111810 17 O 4.844700 2.147321 5.547830 4.003066 2.020866 18 H 4.602962 2.101045 6.012433 4.932353 2.687407 19 H 4.860513 1.817097 4.781883 2.474502 1.084086 11 12 13 14 15 11 C 0.000000 12 H 2.672634 0.000000 13 H 4.599820 2.490818 0.000000 14 H 1.083194 2.445400 4.762086 0.000000 15 S 2.275310 4.080117 5.543024 2.759568 0.000000 16 O 2.995257 3.820763 5.113347 3.143401 1.429228 17 O 2.827960 4.805598 5.850189 3.681007 1.466917 18 H 1.084417 3.699724 5.554367 1.798809 2.539125 19 H 3.929939 5.568050 5.924078 5.007250 3.757447 16 17 18 19 16 O 0.000000 17 O 2.624520 0.000000 18 H 3.626949 2.769821 0.000000 19 H 4.755349 2.443141 3.715457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745368 0.8171959 0.6928328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7583247907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000221 -0.000119 -0.000111 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619619482052E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044234 -0.000355756 0.000290653 2 6 0.000828925 0.000041851 0.000464685 3 6 -0.000140878 -0.001566197 -0.000671817 4 6 -0.000601677 0.000238421 -0.001191126 5 6 0.000356456 0.000405643 0.000394904 6 6 -0.000290636 0.000482027 -0.000109827 7 1 -0.000304220 0.000101052 0.000106174 8 1 0.000005653 0.000036094 0.000029556 9 1 0.000051469 -0.000007609 0.000027187 10 6 0.005618356 -0.002407007 -0.003236774 11 6 0.003620243 0.000085880 -0.003595302 12 1 0.000005643 0.000023601 0.000013645 13 1 0.000006817 0.000008665 0.000014779 14 1 0.000120580 -0.000008453 -0.000212546 15 16 -0.002914242 -0.000320634 0.004719257 16 8 -0.000641967 0.000667663 0.000278949 17 8 -0.005940314 0.002980812 0.002941023 18 1 -0.000169573 -0.000134427 0.000108989 19 1 0.000433599 -0.000271627 -0.000372410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940314 RMS 0.001705496 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 = 0.000004359 at pt 68 Maximum DWI gradient std dev = 0.040131511 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819979 0.156345 -0.743950 2 6 0 -1.969973 1.182245 -0.474884 3 6 0 -0.801666 0.994823 0.365629 4 6 0 -0.533343 -0.324382 0.890080 5 6 0 -1.466948 -1.389028 0.564374 6 6 0 -2.558918 -1.157817 -0.211267 7 1 0 0.830667 2.056877 1.347341 8 1 0 -3.702861 0.293193 -1.364206 9 1 0 -2.144852 2.180126 -0.877446 10 6 0 0.140981 2.004221 0.509432 11 6 0 0.671803 -0.610829 1.526215 12 1 0 -1.255645 -2.381328 0.961011 13 1 0 -3.260625 -1.956139 -0.454097 14 1 0 0.887828 -1.619203 1.858545 15 16 0 2.011604 -0.269434 -0.250003 16 8 0 1.770766 -1.366858 -1.136200 17 8 0 1.678631 1.161032 -0.405953 18 1 0 1.193064 0.132237 2.120026 19 1 0 0.078683 2.921111 -0.066569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359183 0.000000 3 C 2.451082 1.451389 0.000000 4 C 2.851291 2.489369 1.444766 0.000000 5 C 2.435279 2.818605 2.482911 1.452988 0.000000 6 C 1.441848 2.427394 2.838064 2.451639 1.359219 7 H 4.616572 3.453848 2.180877 2.782087 4.215013 8 H 1.087623 2.141077 3.449862 3.938153 3.398322 9 H 2.137594 1.090140 2.180442 3.463188 3.908614 10 C 3.708490 2.469949 1.388577 2.453976 3.755343 11 C 4.234944 3.768088 2.469046 1.392515 2.470828 12 H 3.434213 3.907827 3.458175 2.181233 1.089325 13 H 2.177332 3.393475 3.927673 3.450727 2.139200 14 H 4.865531 4.632497 3.452003 2.152722 2.696819 15 S 4.875395 4.243925 3.145129 2.789187 3.743932 16 O 4.852726 4.574756 3.801373 3.240599 3.657217 17 O 4.621810 3.649316 2.602851 2.962935 4.164014 18 H 4.930259 4.223846 2.793011 2.168352 3.436563 19 H 4.062637 2.717971 2.161572 3.438456 4.622161 6 7 8 9 10 6 C 0.000000 7 H 4.924714 0.000000 8 H 2.177912 5.569196 0.000000 9 H 3.428864 3.717335 2.494964 0.000000 10 C 4.219876 1.086522 4.605785 2.679441 0.000000 11 C 3.708855 2.678411 5.320665 4.636870 2.855540 12 H 2.137694 4.919310 4.306804 4.997747 4.624666 13 H 1.090265 6.007342 2.466448 4.304981 5.308839 14 H 4.046858 3.711895 5.926028 5.578324 3.937905 15 S 4.656222 3.059059 5.849198 4.865199 3.040638 16 O 4.432309 4.332866 5.724364 5.289623 4.090046 17 O 4.834438 2.143740 5.534604 3.984956 1.978197 18 H 4.601798 2.105378 6.011311 4.931569 2.684254 19 H 4.859582 1.819759 4.784338 2.480058 1.084595 11 12 13 14 15 11 C 0.000000 12 H 2.677533 0.000000 13 H 4.603856 2.490635 0.000000 14 H 1.083480 2.445584 4.761461 0.000000 15 S 2.250903 4.074502 5.539227 2.744216 0.000000 16 O 2.977877 3.819242 5.111498 3.132372 1.430975 17 O 2.808285 4.798633 5.840833 3.671925 1.476965 18 H 1.084652 3.695606 5.551826 1.796965 2.539367 19 H 3.919611 5.563472 5.923574 4.997523 3.734891 16 17 18 19 16 O 0.000000 17 O 2.632865 0.000000 18 H 3.630982 2.770337 0.000000 19 H 4.732223 2.402684 3.714952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822584 0.8201260 0.6945647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0659010233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000158 -0.000095 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745026591534E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095831 -0.000661218 0.000509100 2 6 0.001364989 0.000057206 0.000911337 3 6 -0.000245283 -0.002669161 -0.001192706 4 6 -0.001075055 0.000369073 -0.002064255 5 6 0.000573941 0.000755863 0.000703344 6 6 -0.000526795 0.000837905 -0.000222752 7 1 -0.000485396 0.000188299 0.000276760 8 1 0.000013905 0.000062001 0.000040275 9 1 0.000086801 -0.000015549 0.000053168 10 6 0.010174450 -0.004553579 -0.005943509 11 6 0.006343670 0.000261141 -0.006473523 12 1 0.000013797 0.000044858 0.000019440 13 1 0.000019242 0.000008012 0.000017498 14 1 0.000196001 -0.000002081 -0.000362660 15 16 -0.004931900 -0.000768685 0.008313817 16 8 -0.001152665 0.000963023 0.000418513 17 8 -0.010739006 0.005778496 0.005413835 18 1 -0.000291523 -0.000189050 0.000241584 19 1 0.000756659 -0.000466553 -0.000659265 ------------------------------------------------------------------- Cartesian Forces: Max 0.010739006 RMS 0.003072850 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 = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017511364 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79688 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820142 0.155145 -0.742991 2 6 0 -1.967579 1.182279 -0.473134 3 6 0 -0.801958 0.989925 0.363431 4 6 0 -0.535276 -0.323680 0.886261 5 6 0 -1.466017 -1.387597 0.565651 6 6 0 -2.559862 -1.156275 -0.211662 7 1 0 0.822526 2.061346 1.357371 8 1 0 -3.702458 0.294582 -1.363405 9 1 0 -2.142965 2.179749 -0.876221 10 6 0 0.160120 1.995265 0.497793 11 6 0 0.683594 -0.610299 1.513766 12 1 0 -1.255300 -2.380270 0.961376 13 1 0 -3.260150 -1.956107 -0.453791 14 1 0 0.891968 -1.619139 1.850635 15 16 0 2.008190 -0.270019 -0.244110 16 8 0 1.769111 -1.365687 -1.135694 17 8 0 1.663269 1.169559 -0.398148 18 1 0 1.187231 0.129511 2.127037 19 1 0 0.095603 2.910592 -0.081581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361870 0.000000 3 C 2.448283 1.447589 0.000000 4 C 2.846813 2.483417 1.438760 0.000000 5 C 2.434389 2.816895 2.476788 1.449478 0.000000 6 C 1.438707 2.426520 2.833220 2.448999 1.361699 7 H 4.616725 3.450825 2.185133 2.784586 4.214197 8 H 1.087583 2.142520 3.446500 3.933736 3.398919 9 H 2.139004 1.090039 2.179614 3.458058 3.906815 10 C 3.715851 2.476035 1.397983 2.451936 3.754022 11 C 4.237336 3.766939 2.467966 1.400556 2.474659 12 H 3.432481 3.906010 3.452720 2.180284 1.089220 13 H 2.175920 3.394198 3.922966 3.447535 2.140416 14 H 4.863614 4.628699 3.447953 2.155286 2.695346 15 S 4.872621 4.238910 3.139028 2.783853 3.738289 16 O 4.850607 4.570992 3.795614 3.237944 3.655284 17 O 4.609655 3.631645 2.586429 2.951791 4.154562 18 H 4.929173 4.221615 2.794189 2.170699 3.432093 19 H 4.065897 2.719761 2.166244 3.434420 4.618657 6 7 8 9 10 6 C 0.000000 7 H 4.924987 0.000000 8 H 2.176470 5.567724 0.000000 9 H 3.427024 3.714443 2.494638 0.000000 10 C 4.223013 1.087208 4.612579 2.688150 0.000000 11 C 3.714189 2.679823 5.323004 4.635282 2.845205 12 H 2.139174 4.919566 4.306741 4.995847 4.622081 13 H 1.090303 6.007369 2.467515 4.304864 5.311977 14 H 4.047523 3.714041 5.924620 5.574774 3.928065 15 S 4.653343 3.066888 5.846630 4.861380 3.016172 16 O 4.431444 4.342344 5.722448 5.285998 4.068554 17 O 4.824844 2.141022 5.521623 3.966920 1.934930 18 H 4.600376 2.111252 6.009948 4.930845 2.681498 19 H 4.858788 1.822147 4.786632 2.485311 1.085201 11 12 13 14 15 11 C 0.000000 12 H 2.682767 0.000000 13 H 4.608210 2.490389 0.000000 14 H 1.083816 2.445580 4.760674 0.000000 15 S 2.227212 4.068995 5.535546 2.730207 0.000000 16 O 2.961182 3.817609 5.109507 3.122784 1.432679 17 O 2.789816 4.792456 5.832061 3.664528 1.488316 18 H 1.084928 3.691032 5.548844 1.794813 2.540853 19 H 3.909929 5.559309 5.923206 4.988599 3.714928 16 17 18 19 16 O 0.000000 17 O 2.642471 0.000000 18 H 3.635879 2.772160 0.000000 19 H 4.711512 2.364104 3.715381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894608 0.8228866 0.6961409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3507445750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952813869202E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188473 -0.001131586 0.000783662 2 6 0.002002895 0.000125364 0.001539173 3 6 -0.000516944 -0.004021145 -0.001884083 4 6 -0.001794132 0.000460041 -0.003157651 5 6 0.000863027 0.001196980 0.001126568 6 6 -0.000875271 0.001308726 -0.000407856 7 1 -0.000747366 0.000338426 0.000495034 8 1 0.000028892 0.000090841 0.000043637 9 1 0.000126604 -0.000026852 0.000080780 10 6 0.015995327 -0.007208763 -0.009311008 11 6 0.009659062 0.000502897 -0.009849873 12 1 0.000024184 0.000068042 0.000020736 13 1 0.000039030 0.000003003 0.000014900 14 1 0.000262490 0.000007439 -0.000512278 15 16 -0.007078209 -0.001722318 0.012560929 16 8 -0.001781909 0.001164739 0.000538388 17 8 -0.016644509 0.009780826 0.008438924 18 1 -0.000463261 -0.000261481 0.000427886 19 1 0.001088562 -0.000675178 -0.000947869 ------------------------------------------------------------------- Cartesian Forces: Max 0.016644509 RMS 0.004769734 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 = 0.000003873 at pt 69 Maximum DWI gradient std dev = 0.009365225 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06254 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820379 0.153734 -0.742030 2 6 0 -1.965224 1.182433 -0.471207 3 6 0 -0.802611 0.985025 0.361129 4 6 0 -0.537530 -0.323122 0.882407 5 6 0 -1.465017 -1.386141 0.567026 6 6 0 -2.560936 -1.154673 -0.212170 7 1 0 0.813229 2.066694 1.367043 8 1 0 -3.701954 0.295879 -1.362858 9 1 0 -2.141208 2.179359 -0.875083 10 6 0 0.179660 1.986358 0.486195 11 6 0 0.695268 -0.609699 1.501776 12 1 0 -1.254957 -2.379299 0.961609 13 1 0 -3.259564 -1.956176 -0.453650 14 1 0 0.895528 -1.618989 1.843525 15 16 0 2.005055 -0.270899 -0.238403 16 8 0 1.767471 -1.364759 -1.135255 17 8 0 1.647999 1.178857 -0.390391 18 1 0 1.180861 0.126561 2.134242 19 1 0 0.110946 2.901028 -0.095069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364865 0.000000 3 C 2.445279 1.443406 0.000000 4 C 2.842110 2.477353 1.432915 0.000000 5 C 2.433485 2.815263 2.470546 1.445582 0.000000 6 C 1.435267 2.425704 2.828194 2.446170 1.364464 7 H 4.616353 3.446866 2.189249 2.787587 4.213372 8 H 1.087569 2.144120 3.442853 3.929116 3.399636 9 H 2.140591 1.089930 2.178646 3.452965 3.905086 10 C 3.723879 2.482627 1.408250 2.450519 3.753031 11 C 4.239961 3.765982 2.467359 1.409090 2.478599 12 H 3.430625 3.904277 3.447299 2.179183 1.089121 13 H 2.174344 3.395069 3.918054 3.444036 2.141756 14 H 4.861647 4.624916 3.444134 2.157933 2.693667 15 S 4.870192 4.234323 3.133652 2.779151 3.732811 16 O 4.848589 4.567511 3.790247 3.235583 3.653382 17 O 4.597926 3.614128 2.570573 2.941512 4.145688 18 H 4.927839 4.219133 2.795542 2.173056 3.427113 19 H 4.069256 2.721310 2.171122 3.430907 4.615392 6 7 8 9 10 6 C 0.000000 7 H 4.925049 0.000000 8 H 2.174880 5.565521 0.000000 9 H 3.425112 3.710596 2.494263 0.000000 10 C 4.226660 1.088006 4.619917 2.697546 0.000000 11 C 3.719876 2.682377 5.325576 4.633994 2.834920 12 H 2.140805 4.920227 4.306683 4.994021 4.619860 13 H 1.090322 6.007167 2.468627 4.304762 5.315557 14 H 4.048286 3.717266 5.923213 5.571359 3.918334 15 S 4.650809 3.076077 5.844278 4.858048 2.992043 16 O 4.430726 4.352808 5.720501 5.282636 4.047250 17 O 4.815835 2.138614 5.508842 3.948927 1.891159 18 H 4.598723 2.118458 6.008349 4.930128 2.679051 19 H 4.858125 1.824030 4.788767 2.490266 1.085914 11 12 13 14 15 11 C 0.000000 12 H 2.688242 0.000000 13 H 4.612742 2.490068 0.000000 14 H 1.084234 2.445493 4.759779 0.000000 15 S 2.204212 4.063626 5.531971 2.717134 0.000000 16 O 2.945109 3.815915 5.107391 3.114169 1.434335 17 O 2.772530 4.787017 5.823797 3.658488 1.500794 18 H 1.085307 3.686138 5.545480 1.792449 2.542974 19 H 3.900839 5.555548 5.922951 4.980388 3.697204 16 17 18 19 16 O 0.000000 17 O 2.653126 0.000000 18 H 3.641120 2.774765 0.000000 19 H 4.692866 2.327148 3.716479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961950 0.8255065 0.6975803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6178033035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000068 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125696818981E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.51D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313998 -0.001710719 0.001099508 2 6 0.002677789 0.000263401 0.002285159 3 6 -0.000875192 -0.005387266 -0.002753355 4 6 -0.002615795 0.000382703 -0.004339347 5 6 0.001193543 0.001663837 0.001630871 6 6 -0.001314120 0.001841655 -0.000633860 7 1 -0.001065581 0.000533062 0.000703028 8 1 0.000049660 0.000121080 0.000039716 9 1 0.000166644 -0.000038741 0.000106235 10 6 0.022543113 -0.010167853 -0.013048757 11 6 0.013188761 0.000756117 -0.013379203 12 1 0.000032230 0.000088095 0.000018114 13 1 0.000063617 -0.000006048 0.000007952 14 1 0.000327915 0.000014847 -0.000663402 15 16 -0.009163491 -0.003098462 0.017123290 16 8 -0.002489822 0.001308973 0.000654033 17 8 -0.023146381 0.014655707 0.011737852 18 1 -0.000654620 -0.000349279 0.000619665 19 1 0.001395727 -0.000871107 -0.001207497 ------------------------------------------------------------------- Cartesian Forces: Max 0.023146381 RMS 0.006647379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 71 Maximum DWI gradient std dev = 0.005962920 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32822 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820668 0.152194 -0.741056 2 6 0 -1.962921 1.182697 -0.469158 3 6 0 -0.803423 0.980308 0.358667 4 6 0 -0.539885 -0.322836 0.878588 5 6 0 -1.463987 -1.384697 0.568473 6 6 0 -2.562114 -1.153046 -0.212738 7 1 0 0.803088 2.072649 1.375923 8 1 0 -3.701368 0.297124 -1.362507 9 1 0 -2.139550 2.178978 -0.874027 10 6 0 0.199465 1.977399 0.474592 11 6 0 0.706729 -0.609075 1.490147 12 1 0 -1.254662 -2.378432 0.961749 13 1 0 -3.258898 -1.956323 -0.453623 14 1 0 0.898823 -1.618839 1.836807 15 16 0 2.002130 -0.272004 -0.232806 16 8 0 1.765823 -1.363977 -1.134851 17 8 0 1.632769 1.188784 -0.382672 18 1 0 1.174307 0.123414 2.141201 19 1 0 0.125017 2.892224 -0.107297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368062 0.000000 3 C 2.442220 1.438989 0.000000 4 C 2.837406 2.471453 1.427569 0.000000 5 C 2.432588 2.813739 2.464470 1.441418 0.000000 6 C 1.431650 2.424969 2.823242 2.443287 1.367420 7 H 4.615339 3.441968 2.192920 2.790925 4.212463 8 H 1.087584 2.145812 3.439079 3.924517 3.400453 9 H 2.142301 1.089814 2.177517 3.448139 3.903457 10 C 3.732341 2.489604 1.418948 2.449680 3.752276 11 C 4.242679 3.765149 2.467173 1.417738 2.482555 12 H 3.428701 3.902661 3.442159 2.177911 1.089033 13 H 2.172673 3.396063 3.913179 3.440363 2.143162 14 H 4.859686 4.621218 3.440655 2.160483 2.691907 15 S 4.868023 4.230088 3.128778 2.774819 3.727480 16 O 4.846623 4.564233 3.785141 3.233296 3.651495 17 O 4.586508 3.596735 2.555011 2.931927 4.137316 18 H 4.926262 4.216426 2.796983 2.175266 3.421764 19 H 4.072649 2.722666 2.175901 3.427925 4.612337 6 7 8 9 10 6 C 0.000000 7 H 4.924788 0.000000 8 H 2.173215 5.562518 0.000000 9 H 3.423193 3.705766 2.493845 0.000000 10 C 4.230653 1.088959 4.627607 2.707471 0.000000 11 C 3.725729 2.685884 5.328241 4.632911 2.824626 12 H 2.142528 4.921178 4.306639 4.992303 4.617907 13 H 1.090315 6.006628 2.469792 4.304694 5.319400 14 H 4.049158 3.721379 5.921848 5.568101 3.908664 15 S 4.648544 3.085953 5.842091 4.855100 2.968135 16 O 4.430104 4.363627 5.718502 5.279441 4.025987 17 O 4.807295 2.135941 5.496194 3.930943 1.846937 18 H 4.596871 2.126728 6.006526 4.929360 2.676782 19 H 4.857571 1.825219 4.790753 2.494967 1.086758 11 12 13 14 15 11 C 0.000000 12 H 2.693860 0.000000 13 H 4.617306 2.489662 0.000000 14 H 1.084757 2.445445 4.758845 0.000000 15 S 2.181799 4.058411 5.528482 2.704542 0.000000 16 O 2.929534 3.814208 5.105171 3.106025 1.435943 17 O 2.756319 4.782233 5.815938 3.653424 1.514195 18 H 1.085836 3.681064 5.541816 1.789970 2.545104 19 H 3.892211 5.552134 5.922772 4.972726 3.681255 16 17 18 19 16 O 0.000000 17 O 2.664594 0.000000 18 H 3.646195 2.777613 0.000000 19 H 4.675827 2.291475 3.717938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025585 0.8280258 0.6989108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737686250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166076458662E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.81D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448255 -0.002270284 0.001427435 2 6 0.003281164 0.000457649 0.003032227 3 6 -0.001123796 -0.006449572 -0.003751147 4 6 -0.003274431 0.000038760 -0.005414861 5 6 0.001493550 0.002065038 0.002141107 6 6 -0.001778213 0.002338990 -0.000836127 7 1 -0.001386421 0.000732202 0.000834010 8 1 0.000073396 0.000150938 0.000031273 9 1 0.000201753 -0.000047502 0.000127113 10 6 0.028914478 -0.013156487 -0.016720287 11 6 0.016397956 0.000962999 -0.016667652 12 1 0.000032883 0.000100337 0.000014035 13 1 0.000088249 -0.000017602 -0.000000798 14 1 0.000402889 0.000015590 -0.000820834 15 16 -0.011025245 -0.004628392 0.021571125 16 8 -0.003216743 0.001462100 0.000783019 17 8 -0.029458653 0.019721283 0.014905133 18 1 -0.000820876 -0.000442691 0.000757589 19 1 0.001646315 -0.001033356 -0.001412361 ------------------------------------------------------------------- Cartesian Forces: Max 0.029458653 RMS 0.008473795 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 = 0.000003275 at pt 27 Maximum DWI gradient std dev = 0.004631884 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59391 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820989 0.150610 -0.740057 2 6 0 -1.960691 1.183053 -0.467035 3 6 0 -0.804191 0.975917 0.356002 4 6 0 -0.542137 -0.322904 0.874853 5 6 0 -1.462969 -1.383302 0.569967 6 6 0 -2.563366 -1.151431 -0.213313 7 1 0 0.792423 2.078939 1.383660 8 1 0 -3.700718 0.298356 -1.362291 9 1 0 -2.137967 2.178627 -0.873031 10 6 0 0.219405 1.968277 0.462935 11 6 0 0.717912 -0.608462 1.478749 12 1 0 -1.254455 -2.377678 0.961839 13 1 0 -3.258185 -1.956526 -0.453665 14 1 0 0.902133 -1.618753 1.830116 15 16 0 1.999338 -0.273262 -0.227235 16 8 0 1.764141 -1.363248 -1.134452 17 8 0 1.617537 1.199198 -0.374978 18 1 0 1.167874 0.120100 2.147546 19 1 0 0.138089 2.883986 -0.118531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371347 0.000000 3 C 2.439252 1.434499 0.000000 4 C 2.832899 2.465941 1.422961 0.000000 5 C 2.431721 2.812343 2.458797 1.437126 0.000000 6 C 1.427984 2.424336 2.818586 2.440478 1.370462 7 H 4.613607 3.436178 2.195885 2.794420 4.211413 8 H 1.087625 2.147526 3.435330 3.920129 3.401340 9 H 2.144075 1.089692 2.176234 3.443753 3.901949 10 C 3.741002 2.496846 1.429672 2.449314 3.751656 11 C 4.245363 3.764374 2.467309 1.426168 2.486464 12 H 3.426765 3.901186 3.437496 2.176478 1.088956 13 H 2.170986 3.397149 3.908564 3.436655 2.144576 14 H 4.857785 4.617659 3.437567 2.162791 2.690190 15 S 4.866026 4.226131 3.124163 2.770588 3.722270 16 O 4.844660 4.561081 3.780142 3.230872 3.649615 17 O 4.575296 3.579448 2.539479 2.922852 4.129376 18 H 4.924450 4.213528 2.798409 2.177186 3.416183 19 H 4.076001 2.723877 2.180321 3.425443 4.609464 6 7 8 9 10 6 C 0.000000 7 H 4.924117 0.000000 8 H 2.171544 5.558690 0.000000 9 H 3.421327 3.699970 2.493388 0.000000 10 C 4.234821 1.090105 4.635456 2.717767 0.000000 11 C 3.731578 2.690115 5.330864 4.631931 2.814245 12 H 2.144275 4.922304 4.306616 4.990718 4.616113 13 H 1.090284 6.005677 2.471018 4.304678 5.323332 14 H 4.050146 3.726162 5.920558 5.565008 3.898986 15 S 4.646466 3.095880 5.840012 4.852434 2.944316 16 O 4.429524 4.374216 5.716425 5.276331 4.004611 17 O 4.799119 2.132501 5.483625 3.912947 1.802319 18 H 4.594845 2.135775 6.004492 4.928490 2.674560 19 H 4.857101 1.825604 4.792584 2.499447 1.087767 11 12 13 14 15 11 C 0.000000 12 H 2.699546 0.000000 13 H 4.621779 2.489167 0.000000 14 H 1.085396 2.445556 4.757940 0.000000 15 S 2.159813 4.053349 5.525052 2.692007 0.000000 16 O 2.914294 3.812536 5.102863 3.097903 1.437508 17 O 2.741033 4.778018 5.808395 3.648985 1.528312 18 H 1.086535 3.675932 5.537930 1.787453 2.546694 19 H 3.883901 5.549007 5.922630 4.965445 3.666644 16 17 18 19 16 O 0.000000 17 O 2.676643 0.000000 18 H 3.650666 2.780247 0.000000 19 H 4.659950 2.256777 3.719493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086690 0.8304859 0.7001618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1255376967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215450638980E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563954 -0.002676436 0.001737193 2 6 0.003716309 0.000673846 0.003661020 3 6 -0.001074259 -0.006997988 -0.004785726 4 6 -0.003541890 -0.000567185 -0.006236399 5 6 0.001688923 0.002321387 0.002576647 6 6 -0.002191649 0.002708709 -0.000950180 7 1 -0.001651591 0.000893494 0.000844831 8 1 0.000096397 0.000178769 0.000022648 9 1 0.000227663 -0.000050148 0.000143212 10 6 0.034189430 -0.015873510 -0.019885494 11 6 0.018845363 0.001078506 -0.019407080 12 1 0.000022881 0.000102377 0.000011858 13 1 0.000107777 -0.000029300 -0.000008183 14 1 0.000493346 0.000007102 -0.000984529 15 16 -0.012571868 -0.006005915 0.025531959 16 8 -0.003904289 0.001692907 0.000940531 17 8 -0.034779912 0.024221649 0.017533291 18 1 -0.000924260 -0.000529734 0.000801629 19 1 0.001815582 -0.001148530 -0.001547229 ------------------------------------------------------------------- Cartesian Forces: Max 0.034779912 RMS 0.010020389 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 = 0.000005424 at pt 28 Maximum DWI gradient std dev = 0.003869639 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85960 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821326 0.149054 -0.739019 2 6 0 -1.958548 1.183485 -0.464875 3 6 0 -0.804741 0.971923 0.353103 4 6 0 -0.544129 -0.323360 0.871211 5 6 0 -1.462002 -1.381985 0.571487 6 6 0 -2.564669 -1.149857 -0.213850 7 1 0 0.781524 2.085328 1.390007 8 1 0 -3.700016 0.299608 -1.362154 9 1 0 -2.136444 2.178326 -0.872066 10 6 0 0.239352 1.958922 0.451191 11 6 0 0.728800 -0.607891 1.467446 12 1 0 -1.254376 -2.377041 0.961920 13 1 0 -3.257456 -1.956768 -0.453739 14 1 0 0.905679 -1.618773 1.823169 15 16 0 1.996608 -0.274617 -0.221605 16 8 0 1.762398 -1.362487 -1.134028 17 8 0 1.602292 1.209973 -0.367311 18 1 0 1.161795 0.116633 2.153018 19 1 0 0.150344 2.876171 -0.128991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374623 0.000000 3 C 2.436485 1.430076 0.000000 4 C 2.828718 2.460954 1.419195 0.000000 5 C 2.430898 2.811092 2.453684 1.432833 0.000000 6 C 1.424376 2.423816 2.814380 2.437834 1.373503 7 H 4.611121 3.429564 2.197972 2.797908 4.210184 8 H 1.087685 2.149199 3.431724 3.916073 3.402267 9 H 2.145858 1.089569 2.174829 3.439901 3.900581 10 C 3.749663 2.504245 1.440111 2.449301 3.751098 11 C 4.247923 3.763607 2.467655 1.434155 2.490297 12 H 3.424862 3.899865 3.433422 2.174921 1.088891 13 H 2.169351 3.398305 3.904361 3.433025 2.145954 14 H 4.855984 4.614282 3.434870 2.164777 2.688622 15 S 4.864124 4.222381 3.119569 2.766219 3.717155 16 O 4.842656 4.557980 3.775081 3.228132 3.647727 17 O 4.564221 3.562275 2.523782 2.914133 4.121830 18 H 4.922416 4.210473 2.799728 2.178715 3.410485 19 H 4.079230 2.724964 2.184208 3.423404 4.606758 6 7 8 9 10 6 C 0.000000 7 H 4.922986 0.000000 8 H 2.169923 5.554042 0.000000 9 H 3.419566 3.693259 2.492895 0.000000 10 C 4.239024 1.091469 4.643292 2.728288 0.000000 11 C 3.737301 2.694848 5.333348 4.630977 2.803724 12 H 2.145992 4.923504 4.306613 4.989280 4.614396 13 H 1.090232 6.004274 2.472309 4.304727 5.327213 14 H 4.051252 3.731408 5.919365 5.562083 3.889244 15 S 4.644497 3.105328 5.837988 4.849964 2.920497 16 O 4.428933 4.384096 5.714242 5.273230 3.983008 17 O 4.791233 2.127926 5.471101 3.894950 1.757406 18 H 4.592667 2.145356 6.002259 4.927483 2.672293 19 H 4.856686 1.825150 4.794229 2.503707 1.088980 11 12 13 14 15 11 C 0.000000 12 H 2.705261 0.000000 13 H 4.626084 2.488583 0.000000 14 H 1.086143 2.445927 4.757125 0.000000 15 S 2.138061 4.048434 5.521658 2.679176 0.000000 16 O 2.899208 3.810937 5.100480 3.089444 1.439039 17 O 2.726528 4.774314 5.801109 3.644898 1.542959 18 H 1.087396 3.670832 5.533891 1.784945 2.547318 19 H 3.875811 5.546130 5.922488 4.958425 3.653044 16 17 18 19 16 O 0.000000 17 O 2.689060 0.000000 18 H 3.654203 2.782353 0.000000 19 H 4.644894 2.222873 3.720974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146409 0.8329234 0.7013590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3790493347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271786596186E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.06D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643012 -0.002849775 0.002009110 2 6 0.003939954 0.000876594 0.004095619 3 6 -0.000649790 -0.007022656 -0.005760075 4 6 -0.003336988 -0.001333015 -0.006763224 5 6 0.001740273 0.002394443 0.002885040 6 6 -0.002501293 0.002903606 -0.000939756 7 1 -0.001820277 0.000989431 0.000732824 8 1 0.000115257 0.000203404 0.000017953 9 1 0.000242206 -0.000045612 0.000156060 10 6 0.037709280 -0.018025721 -0.022209776 11 6 0.020334700 0.001076495 -0.021439261 12 1 0.000001669 0.000094498 0.000014457 13 1 0.000118390 -0.000038605 -0.000011583 14 1 0.000596919 -0.000011442 -0.001147316 15 16 -0.013773550 -0.007020396 0.028780488 16 8 -0.004513268 0.002044278 0.001133860 17 8 -0.038500444 0.027574591 0.019309465 18 1 -0.000948287 -0.000601132 0.000745092 19 1 0.001888263 -0.001208986 -0.001608977 ------------------------------------------------------------------- Cartesian Forces: Max 0.038500444 RMS 0.011128516 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 = 0.000006590 at pt 28 Maximum DWI gradient std dev = 0.003250045 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12530 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821668 0.147585 -0.737927 2 6 0 -1.956496 1.183983 -0.462702 3 6 0 -0.804944 0.968323 0.349939 4 6 0 -0.545754 -0.324202 0.867631 5 6 0 -1.461113 -1.380770 0.573019 6 6 0 -2.566007 -1.148343 -0.214309 7 1 0 0.770626 2.091635 1.394824 8 1 0 -3.699273 0.300909 -1.362039 9 1 0 -2.134973 2.178093 -0.871092 10 6 0 0.259171 1.949318 0.439349 11 6 0 0.739428 -0.607391 1.456096 12 1 0 -1.254461 -2.376523 0.962031 13 1 0 -3.256744 -1.957032 -0.453811 14 1 0 0.909628 -1.618938 1.815743 15 16 0 1.993874 -0.276029 -0.215826 16 8 0 1.760562 -1.361620 -1.133553 17 8 0 1.587060 1.221001 -0.359698 18 1 0 1.156225 0.113011 2.157459 19 1 0 0.161862 2.868699 -0.138849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377822 0.000000 3 C 2.433976 1.425821 0.000000 4 C 2.824922 2.456542 1.416265 0.000000 5 C 2.430135 2.809996 2.449196 1.428641 0.000000 6 C 1.420903 2.423416 2.810693 2.435411 1.376481 7 H 4.607878 3.422197 2.199099 2.801260 4.208755 8 H 1.087756 2.150789 3.428330 3.912400 3.403212 9 H 2.147615 1.089446 2.173347 3.436606 3.899366 10 C 3.758164 2.511696 1.450064 2.449535 3.750564 11 C 4.250309 3.762819 2.468105 1.441589 2.494057 12 H 3.423027 3.898707 3.429973 2.173292 1.088834 13 H 2.167816 3.399514 3.900646 3.429549 2.147265 14 H 4.854318 4.611111 3.432530 2.166424 2.687285 15 S 4.862251 4.218768 3.114785 2.761505 3.712097 16 O 4.840563 4.554850 3.769775 3.224914 3.645813 17 O 4.553259 3.545247 2.507811 2.905665 4.114674 18 H 4.920172 4.207286 2.800870 2.179804 3.404746 19 H 4.082255 2.725911 2.187477 3.421745 4.604215 6 7 8 9 10 6 C 0.000000 7 H 4.921370 0.000000 8 H 2.168388 5.548602 0.000000 9 H 3.417943 3.685696 2.492365 0.000000 10 C 4.243160 1.093056 4.650971 2.738891 0.000000 11 C 3.742831 2.699902 5.335631 4.630001 2.793059 12 H 2.147640 4.924705 4.306629 4.988003 4.612719 13 H 1.090164 6.002405 2.473664 4.304853 5.330944 14 H 4.052482 3.736957 5.918284 5.559328 3.879433 15 S 4.642569 3.113898 5.835973 4.847625 2.896656 16 O 4.428284 4.392907 5.711918 5.270071 3.961124 17 O 4.783607 2.122008 5.458624 3.876994 1.712370 18 H 4.590350 2.155285 5.999836 4.926325 2.669950 19 H 4.856293 1.823889 4.795633 2.507702 1.090432 11 12 13 14 15 11 C 0.000000 12 H 2.711000 0.000000 13 H 4.630190 2.487914 0.000000 14 H 1.086987 2.446639 4.756452 0.000000 15 S 2.116308 4.043649 5.518278 2.665758 0.000000 16 O 2.884070 3.809444 5.098031 3.080365 1.440543 17 O 2.712675 4.771099 5.794065 3.640976 1.557978 18 H 1.088398 3.665820 5.529747 1.782478 2.546662 19 H 3.867897 5.543488 5.922309 4.951612 3.640262 16 17 18 19 16 O 0.000000 17 O 2.701645 0.000000 18 H 3.656572 2.783764 0.000000 19 H 4.630429 2.189720 3.722311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205779 0.8353693 0.7025219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6389862936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000019 -0.000040 -0.000068 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332420266540E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679939 -0.002776111 0.002236060 2 6 0.003961653 0.001040317 0.004311589 3 6 0.000102882 -0.006658637 -0.006599966 4 6 -0.002713326 -0.002124156 -0.007040144 5 6 0.001648974 0.002286974 0.003048943 6 6 -0.002686072 0.002923888 -0.000800069 7 1 -0.001876848 0.001012060 0.000527977 8 1 0.000127636 0.000224020 0.000020174 9 1 0.000245134 -0.000034499 0.000167850 10 6 0.039116994 -0.019344550 -0.023479120 11 6 0.020884010 0.000946948 -0.022728260 12 1 -0.000029069 0.000078918 0.000023570 13 1 0.000118016 -0.000043376 -0.000009343 14 1 0.000704672 -0.000039348 -0.001297994 15 16 -0.014621541 -0.007592407 0.031225205 16 8 -0.005027308 0.002525837 0.001360824 17 8 -0.040237098 0.029437249 0.020028415 18 1 -0.000896502 -0.000652633 0.000606866 19 1 0.001857732 -0.001210494 -0.001602577 ------------------------------------------------------------------- Cartesian Forces: Max 0.040237098 RMS 0.011715712 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 = 0.000007093 at pt 19 Maximum DWI gradient std dev = 0.002861863 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39100 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822011 0.146243 -0.736757 2 6 0 -1.954524 1.184537 -0.460523 3 6 0 -0.804700 0.965063 0.346464 4 6 0 -0.546940 -0.325415 0.864045 5 6 0 -1.460322 -1.379676 0.574564 6 6 0 -2.567377 -1.146891 -0.214658 7 1 0 0.759891 2.097737 1.398059 8 1 0 -3.698500 0.302293 -1.361891 9 1 0 -2.133546 2.177946 -0.870066 10 6 0 0.278708 1.939508 0.427421 11 6 0 0.749879 -0.606995 1.444530 12 1 0 -1.254746 -2.376125 0.962217 13 1 0 -3.256082 -1.957298 -0.453848 14 1 0 0.914122 -1.619293 1.807637 15 16 0 1.991074 -0.277477 -0.209791 16 8 0 1.758592 -1.360567 -1.132998 17 8 0 1.571911 1.232184 -0.352197 18 1 0 1.151271 0.109202 2.160776 19 1 0 0.172639 2.861542 -0.148248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380903 0.000000 3 C 2.431743 1.421792 0.000000 4 C 2.821520 2.452699 1.414094 0.000000 5 C 2.429442 2.809062 2.445336 1.424616 0.000000 6 C 1.417611 2.423138 2.807532 2.433226 1.379359 7 H 4.603888 3.414134 2.199261 2.804397 4.207124 8 H 1.087832 2.152271 3.425174 3.909110 3.404162 9 H 2.149319 1.089328 2.171834 3.433843 3.898315 10 C 3.766373 2.519077 1.459408 2.449941 3.750048 11 C 4.252503 3.761996 2.468569 1.448444 2.497772 12 H 3.421282 3.897717 3.427131 2.171645 1.088783 13 H 2.166412 3.400768 3.897430 3.426271 2.148495 14 H 4.852808 4.608161 3.430491 2.167761 2.686237 15 S 4.860351 4.215222 3.109610 2.756254 3.707046 16 O 4.838326 4.551594 3.764017 3.221055 3.643836 17 O 4.542434 3.528421 2.491539 2.897394 4.107936 18 H 4.917727 4.203989 2.801794 2.180441 3.399006 19 H 4.084987 2.726662 2.190106 3.420413 4.601842 6 7 8 9 10 6 C 0.000000 7 H 4.919266 0.000000 8 H 2.166961 5.542400 0.000000 9 H 3.416477 3.677336 2.491796 0.000000 10 C 4.247155 1.094857 4.658357 2.749417 0.000000 11 C 3.748144 2.705150 5.337685 4.628974 2.782300 12 H 2.149198 4.925867 4.306662 4.986895 4.611093 13 H 1.090085 6.000075 2.475081 4.305063 5.334460 14 H 4.053847 3.742707 5.917321 5.556743 3.869601 15 S 4.640623 3.121320 5.833929 4.845364 2.872848 16 O 4.427529 4.400400 5.709409 5.266777 3.938966 17 O 4.776257 2.114700 5.446230 3.859154 1.667479 18 H 4.587897 2.165453 5.997228 4.925011 2.667566 19 H 4.855886 1.821902 4.796707 2.511337 1.092150 11 12 13 14 15 11 C 0.000000 12 H 2.716794 0.000000 13 H 4.634099 2.487167 0.000000 14 H 1.087919 2.447758 4.755960 0.000000 15 S 2.094260 4.038970 5.514890 2.651473 0.000000 16 O 2.868627 3.808082 5.095516 3.070407 1.442027 17 O 2.699360 4.768393 5.787283 3.637099 1.573230 18 H 1.089524 3.660917 5.525526 1.780068 2.544480 19 H 3.860168 5.541094 5.922055 4.945014 3.628213 16 17 18 19 16 O 0.000000 17 O 2.714195 0.000000 18 H 3.657596 2.784432 0.000000 19 H 4.616403 2.157398 3.723532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265776 0.8378516 0.7036650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9089945839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394406755081E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677478 -0.002484093 0.002419086 2 6 0.003817330 0.001148752 0.004317505 3 6 0.001060610 -0.006084987 -0.007258678 4 6 -0.001789288 -0.002828771 -0.007145613 5 6 0.001441589 0.002026695 0.003073476 6 6 -0.002747848 0.002798115 -0.000545367 7 1 -0.001826264 0.000968271 0.000275581 8 1 0.000131967 0.000240091 0.000031108 9 1 0.000237283 -0.000018253 0.000180659 10 6 0.038258844 -0.019592235 -0.023562071 11 6 0.020614981 0.000691047 -0.023297555 12 1 -0.000066404 0.000058464 0.000040071 13 1 0.000105877 -0.000042017 -0.000000459 14 1 0.000804761 -0.000075827 -0.001424691 15 16 -0.015092570 -0.007739504 0.032846391 16 8 -0.005446802 0.003122386 0.001611270 17 8 -0.039766486 0.029647368 0.019559079 18 1 -0.000784169 -0.000684564 0.000416397 19 1 0.001724065 -0.001150937 -0.001536189 ------------------------------------------------------------------- Cartesian Forces: Max 0.039766486 RMS 0.011749609 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= -0.0024303889 Current lowest Hessian eigenvalue = 0.0002503083 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007308 at pt 19 Maximum DWI gradient std dev = 0.002622180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65669 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822352 0.145064 -0.735471 2 6 0 -1.952611 1.185145 -0.458333 3 6 0 -0.803928 0.962043 0.342607 4 6 0 -0.547623 -0.326995 0.860340 5 6 0 -1.459639 -1.378718 0.576130 6 6 0 -2.568787 -1.145497 -0.214858 7 1 0 0.749407 2.103571 1.399729 8 1 0 -3.697711 0.303799 -1.361644 9 1 0 -2.132156 2.177905 -0.868924 10 6 0 0.297755 1.929606 0.415442 11 6 0 0.760292 -0.606750 1.432531 12 1 0 -1.255279 -2.375849 0.962535 13 1 0 -3.255511 -1.957538 -0.453807 14 1 0 0.919301 -1.619903 1.798624 15 16 0 1.988146 -0.278956 -0.203356 16 8 0 1.756422 -1.359236 -1.132328 17 8 0 1.556968 1.243431 -0.344910 18 1 0 1.147002 0.105132 2.162911 19 1 0 0.182588 2.854721 -0.157315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383844 0.000000 3 C 2.429762 1.418010 0.000000 4 C 2.818482 2.449379 1.412572 0.000000 5 C 2.428826 2.808297 2.442059 1.420799 0.000000 6 C 1.414524 2.422983 2.804856 2.431275 1.382123 7 H 4.599162 3.405408 2.198509 2.807291 4.205299 8 H 1.087908 2.153628 3.422242 3.906170 3.405113 9 H 2.150958 1.089216 2.170326 3.431562 3.897438 10 C 3.774157 2.526233 1.468056 2.450479 3.749569 11 C 4.254502 3.761130 2.468973 1.454753 2.501490 12 H 3.419641 3.896899 3.424844 2.170028 1.088734 13 H 2.165155 3.402062 3.894675 3.423202 2.149641 14 H 4.851465 4.605435 3.428695 2.168837 2.685520 15 S 4.858378 4.211671 3.103841 2.750252 3.701932 16 O 4.835864 4.548084 3.757546 3.216344 3.641738 17 O 4.531819 3.511895 2.475012 2.889320 4.101695 18 H 4.915077 4.200590 2.802487 2.180637 3.393268 19 H 4.087319 2.727118 2.192114 3.419379 4.599659 6 7 8 9 10 6 C 0.000000 7 H 4.916680 0.000000 8 H 2.165651 5.535451 0.000000 9 H 3.415178 3.668203 2.491186 0.000000 10 C 4.250953 1.096848 4.665301 2.759658 0.000000 11 C 3.753252 2.710541 5.339504 4.627877 2.771554 12 H 2.150657 4.926978 4.306715 4.985963 4.609574 13 H 1.089999 5.997297 2.476561 4.305361 5.337713 14 H 4.055358 3.748632 5.916479 5.554326 3.859861 15 S 4.638606 3.127425 5.831827 4.843143 2.849224 16 O 4.426608 4.406407 5.706648 5.263248 3.916603 17 O 4.769249 2.106124 5.433995 3.841544 1.623141 18 H 4.585297 2.175842 5.994431 4.923544 2.665253 19 H 4.855422 1.819312 4.797326 2.514460 1.094144 11 12 13 14 15 11 C 0.000000 12 H 2.722708 0.000000 13 H 4.637841 2.486350 0.000000 14 H 1.088939 2.449347 4.755681 0.000000 15 S 2.071521 4.034361 5.511471 2.635999 0.000000 16 O 2.852544 3.806875 5.092919 3.059280 1.443499 17 O 2.686476 4.766270 5.780832 3.633186 1.588589 18 H 1.090768 3.656108 5.521226 1.777723 2.540525 19 H 3.852678 5.538988 5.921678 4.938695 3.616917 16 17 18 19 16 O 0.000000 17 O 2.726478 0.000000 18 H 3.657098 2.784414 0.000000 19 H 4.602720 2.126115 3.724753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327409 0.8403996 0.7047980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1920074861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454721417167E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.13D-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 -0.000643494 -0.002020723 0.002561414 2 6 0.003544734 0.001191019 0.004133192 3 6 0.002072109 -0.005456270 -0.007706630 4 6 -0.000691086 -0.003378355 -0.007153976 5 6 0.001153985 0.001649664 0.002971802 6 6 -0.002699331 0.002564016 -0.000196399 7 1 -0.001685547 0.000873150 0.000022812 8 1 0.000127054 0.000251110 0.000051826 9 1 0.000219675 0.000001558 0.000196097 10 6 0.035093883 -0.018571356 -0.022377227 11 6 0.019659608 0.000315260 -0.023175478 12 1 -0.000107031 0.000035993 0.000064162 13 1 0.000081774 -0.000033313 0.000016026 14 1 0.000884623 -0.000120089 -0.001516528 15 16 -0.015129159 -0.007527468 0.033637255 16 8 -0.005781052 0.003804144 0.001868375 17 8 -0.036962632 0.028151982 0.017817913 18 1 -0.000630595 -0.000700115 0.000203683 19 1 0.001492481 -0.001030206 -0.001418320 ------------------------------------------------------------------- Cartesian Forces: Max 0.036962632 RMS 0.011226636 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002559598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92237 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822696 0.144084 -0.734010 2 6 0 -1.950725 1.185806 -0.456116 3 6 0 -0.802539 0.959127 0.338243 4 6 0 -0.547719 -0.328970 0.856341 5 6 0 -1.459077 -1.377917 0.577735 6 6 0 -2.570259 -1.144141 -0.214858 7 1 0 0.739184 2.109134 1.399894 8 1 0 -3.696926 0.305485 -1.361205 9 1 0 -2.130795 2.177998 -0.867570 10 6 0 0.315995 1.919826 0.403487 11 6 0 0.770863 -0.606724 1.419793 12 1 0 -1.256127 -2.375699 0.963064 13 1 0 -3.255093 -1.957710 -0.453623 14 1 0 0.925341 -1.620879 1.788387 15 16 0 1.985021 -0.280482 -0.196308 16 8 0 1.753946 -1.357497 -1.131497 17 8 0 1.542444 1.254637 -0.338013 18 1 0 1.143481 0.100654 2.163796 19 1 0 0.191527 2.848312 -0.166180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386630 0.000000 3 C 2.427973 1.414468 0.000000 4 C 2.815762 2.446531 1.411578 0.000000 5 C 2.428295 2.807710 2.439297 1.417210 0.000000 6 C 1.411654 2.422948 2.802586 2.429534 1.384767 7 H 4.593686 3.396015 2.196936 2.809968 4.203311 8 H 1.087981 2.154848 3.419481 3.903531 3.406068 9 H 2.152526 1.089112 2.168847 3.429706 3.896747 10 C 3.781340 2.532927 1.475912 2.451155 3.749180 11 C 4.256318 3.760218 2.469257 1.460577 2.505281 12 H 3.418114 3.896261 3.423041 2.168486 1.088686 13 H 2.164053 3.403392 3.892302 3.420333 2.150705 14 H 4.850295 4.602936 3.427085 2.169710 2.685174 15 S 4.856287 4.208039 3.097235 2.743209 3.696663 16 O 4.833052 4.544129 3.750000 3.210457 3.639424 17 O 4.521569 3.495842 2.458373 2.881506 4.096103 18 H 4.912201 4.197095 2.802965 2.180406 3.387487 19 H 4.089110 2.727129 2.193543 3.418648 4.597707 6 7 8 9 10 6 C 0.000000 7 H 4.913617 0.000000 8 H 2.164465 5.527739 0.000000 9 H 3.414054 3.658267 2.490531 0.000000 10 C 4.254492 1.098978 4.671592 2.769300 0.000000 11 C 3.758190 2.716115 5.341088 4.626697 2.761021 12 H 2.152017 4.928064 4.306794 4.985220 4.608278 13 H 1.089910 5.994080 2.478099 4.305750 5.340655 14 H 4.057029 3.754807 5.915755 5.552075 3.850434 15 S 4.636467 3.132129 5.829654 4.840936 2.826085 16 O 4.425437 4.410806 5.703533 5.259334 3.894191 17 O 4.762733 2.096596 5.422067 3.824358 1.580025 18 H 4.582507 2.186549 5.991421 4.921933 2.663233 19 H 4.854844 1.816287 4.797304 2.516834 1.096403 11 12 13 14 15 11 C 0.000000 12 H 2.728839 0.000000 13 H 4.641463 2.485474 0.000000 14 H 1.090062 2.451472 4.755638 0.000000 15 S 2.047535 4.029780 5.508004 2.618893 0.000000 16 O 2.835347 3.805846 5.090211 3.046585 1.444969 17 O 2.673927 4.764887 5.774851 3.629185 1.603915 18 H 1.092139 3.651328 5.516811 1.775441 2.534472 19 H 3.845544 5.537254 5.921120 4.932796 3.606505 16 17 18 19 16 O 0.000000 17 O 2.738173 0.000000 18 H 3.654837 2.783864 0.000000 19 H 4.589316 2.096259 3.726208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391849 0.8430480 0.7059259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4903708575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510397499132E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.49D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589853 -0.001438006 0.002663808 2 6 0.003169091 0.001157585 0.003775282 3 6 0.002984475 -0.004874937 -0.007916850 4 6 0.000470422 -0.003743433 -0.007118887 5 6 0.000822701 0.001190574 0.002754744 6 6 -0.002556297 0.002258029 0.000226635 7 1 -0.001476736 0.000745218 -0.000189077 8 1 0.000111379 0.000256243 0.000083103 9 1 0.000192927 0.000023433 0.000215109 10 6 0.029687153 -0.016156861 -0.019900708 11 6 0.018108505 -0.000173026 -0.022355369 12 1 -0.000147570 0.000014008 0.000095520 13 1 0.000045432 -0.000016291 0.000041627 14 1 0.000931075 -0.000171787 -0.001562797 15 16 -0.014627371 -0.007032734 0.033558604 16 8 -0.006041800 0.004531558 0.002107771 17 8 -0.031801644 0.024985943 0.014782144 18 1 -0.000455605 -0.000703909 -0.000004175 19 1 0.001173715 -0.000851607 -0.001256486 ------------------------------------------------------------------- Cartesian Forces: Max 0.033558604 RMS 0.010172917 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002783377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18800 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823055 0.143358 -0.732276 2 6 0 -1.948829 1.186516 -0.453851 3 6 0 -0.800417 0.956126 0.333170 4 6 0 -0.547081 -0.331423 0.851769 5 6 0 -1.458649 -1.377309 0.579405 6 6 0 -2.571834 -1.142793 -0.214564 7 1 0 0.729162 2.114491 1.398635 8 1 0 -3.696195 0.307439 -1.360417 9 1 0 -2.129469 2.178274 -0.865850 10 6 0 0.332870 1.910557 0.391708 11 6 0 0.781853 -0.607043 1.405892 12 1 0 -1.257402 -2.375686 0.963940 13 1 0 -3.254941 -1.957742 -0.453168 14 1 0 0.932475 -1.622416 1.776450 15 16 0 1.981624 -0.282090 -0.188326 16 8 0 1.750985 -1.355142 -1.130436 17 8 0 1.528745 1.265641 -0.331828 18 1 0 1.140785 0.095498 2.163322 19 1 0 0.199101 2.842476 -0.174979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389234 0.000000 3 C 2.426280 1.411146 0.000000 4 C 2.813302 2.444111 1.410994 0.000000 5 C 2.427867 2.807328 2.436969 1.413865 0.000000 6 C 1.409014 2.423029 2.800605 2.427964 1.387287 7 H 4.587416 3.385923 2.194683 2.812535 4.201228 8 H 1.088052 2.155905 3.416806 3.901132 3.407036 9 H 2.154017 1.089017 2.167412 3.428228 3.896272 10 C 3.787637 2.538771 1.482803 2.452028 3.748977 11 C 4.257960 3.759272 2.469374 1.465976 2.509231 12 H 3.416724 3.895829 3.421648 2.167060 1.088634 13 H 2.163110 3.404744 3.890198 3.417642 2.151691 14 H 4.849295 4.600680 3.425616 2.170434 2.685231 15 S 4.854052 4.204256 3.089480 2.734699 3.691123 16 O 4.829687 4.539429 3.740822 3.202849 3.636729 17 O 4.511989 3.480614 2.441929 2.874120 4.091461 18 H 4.909054 4.193523 2.803284 2.179754 3.381570 19 H 4.090140 2.726459 2.194441 3.418280 4.596065 6 7 8 9 10 6 C 0.000000 7 H 4.910079 0.000000 8 H 2.163409 5.519202 0.000000 9 H 3.413114 3.647428 2.489830 0.000000 10 C 4.257677 1.101153 4.676889 2.777811 0.000000 11 C 3.762994 2.722054 5.342439 4.625430 2.751084 12 H 2.153284 4.929207 4.306914 4.984695 4.607417 13 H 1.089820 5.990436 2.479687 4.306231 5.343214 14 H 4.058861 3.761456 5.915138 5.549999 3.841736 15 S 4.634164 3.135396 5.827432 4.838751 2.804020 16 O 4.423876 4.413465 5.699898 5.254803 3.872048 17 O 4.757000 2.086715 5.410744 3.807966 1.539330 18 H 4.579438 2.197843 5.988158 4.920204 2.661913 19 H 4.854072 1.813060 4.796354 2.518075 1.098864 11 12 13 14 15 11 C 0.000000 12 H 2.735321 0.000000 13 H 4.645018 2.484560 0.000000 14 H 1.091321 2.454210 4.755848 0.000000 15 S 2.021528 4.025189 5.504503 2.599525 0.000000 16 O 2.816351 3.805038 5.087348 3.031729 1.446446 17 O 2.661666 4.764545 5.769625 3.625085 1.619001 18 H 1.093662 3.646446 5.512189 1.773216 2.525832 19 H 3.839002 5.536042 5.920294 4.927593 3.597288 16 17 18 19 16 O 0.000000 17 O 2.748757 0.000000 18 H 3.650417 2.783077 0.000000 19 H 4.576160 2.068566 3.728312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460533 0.8458375 0.7070456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8052531356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558757770058E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535340 -0.000792935 0.002720685 2 6 0.002699027 0.001038716 0.003251729 3 6 0.003651385 -0.004385828 -0.007851257 4 6 0.001593674 -0.003919200 -0.007068053 5 6 0.000484653 0.000680565 0.002425069 6 6 -0.002335969 0.001912342 0.000704648 7 1 -0.001222594 0.000604319 -0.000329355 8 1 0.000082466 0.000253821 0.000125585 9 1 0.000156887 0.000045764 0.000237387 10 6 0.022339136 -0.012389321 -0.016244323 11 6 0.015988817 -0.000768148 -0.020762281 12 1 -0.000184294 -0.000005386 0.000132863 13 1 -0.000003868 0.000009773 0.000079002 14 1 0.000928486 -0.000231164 -0.001550398 15 16 -0.013423682 -0.006315188 0.032497567 16 8 -0.006237403 0.005251817 0.002292709 17 8 -0.024490093 0.020336526 0.010577262 18 1 -0.000279964 -0.000700793 -0.000180616 19 1 0.000788674 -0.000625679 -0.001058223 ------------------------------------------------------------------- Cartesian Forces: Max 0.032497567 RMS 0.008676048 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 = 0.000007042 at pt 29 Maximum DWI gradient std dev = 0.003411187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45350 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823466 0.142976 -0.730110 2 6 0 -1.946906 1.187260 -0.451539 3 6 0 -0.797400 0.952784 0.327084 4 6 0 -0.545447 -0.334524 0.846168 5 6 0 -1.458380 -1.376975 0.581156 6 6 0 -2.573583 -1.141409 -0.213805 7 1 0 0.719262 2.119782 1.396040 8 1 0 -3.695648 0.309783 -1.358984 9 1 0 -2.128218 2.178820 -0.863508 10 6 0 0.347352 1.902524 0.380416 11 6 0 0.793513 -0.607954 1.390335 12 1 0 -1.259287 -2.375836 0.965394 13 1 0 -3.255287 -1.957486 -0.452176 14 1 0 0.940949 -1.624893 1.762149 15 16 0 1.977918 -0.283833 -0.178948 16 8 0 1.747225 -1.351822 -1.129046 17 8 0 1.516664 1.276130 -0.326941 18 1 0 1.139026 0.089183 2.161348 19 1 0 0.204643 2.837539 -0.183826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391578 0.000000 3 C 2.424540 1.408047 0.000000 4 C 2.811055 2.442122 1.410706 0.000000 5 C 2.427578 2.807209 2.435000 1.410809 0.000000 6 C 1.406648 2.423209 2.798755 2.426508 1.389651 7 H 4.580306 3.375144 2.191989 2.815221 4.199223 8 H 1.088121 2.156739 3.414106 3.898922 3.408030 9 H 2.155417 1.088936 2.166045 3.427106 3.896077 10 C 3.792541 2.543102 1.488391 2.453243 3.749144 11 C 4.259427 3.758349 2.469293 1.470950 2.513401 12 H 3.415525 3.895661 3.420598 2.165811 1.088577 13 H 2.162327 3.406067 3.888204 3.415104 2.152590 14 H 4.848458 4.598731 3.424279 2.171047 2.685701 15 S 4.851725 4.200316 3.080207 2.724114 3.685222 16 O 4.825432 4.533493 3.729161 3.192603 3.633364 17 O 4.503700 3.466949 2.426353 2.867524 4.088336 18 H 4.905585 4.189979 2.803582 2.178686 3.375373 19 H 4.090054 2.724747 2.194862 3.418407 4.594886 6 7 8 9 10 6 C 0.000000 7 H 4.906098 0.000000 8 H 2.162505 5.509781 0.000000 9 H 3.412386 3.635545 2.489102 0.000000 10 C 4.260339 1.103182 4.680618 2.784266 0.000000 11 C 3.767648 2.728752 5.343553 4.624113 2.742534 12 H 2.154459 4.930588 4.307104 4.984457 4.607370 13 H 1.089736 5.986407 2.481276 4.306797 5.345269 14 H 4.060799 3.769055 5.914599 5.548161 3.834608 15 S 4.631717 3.137222 5.825308 4.836696 2.784203 16 O 4.421688 4.414159 5.695496 5.249286 3.850830 17 O 4.752621 2.077561 5.400660 3.793141 1.503333 18 H 4.575934 2.210256 5.984603 4.918456 2.662080 19 H 4.852985 1.809968 4.794039 2.517562 1.101357 11 12 13 14 15 11 C 0.000000 12 H 2.742257 0.000000 13 H 4.648534 2.483654 0.000000 14 H 1.092771 2.457595 4.756286 0.000000 15 S 1.992616 4.020633 5.501109 2.577131 0.000000 16 O 2.794672 3.804524 5.084301 3.013911 1.447932 17 O 2.649860 4.765805 5.765716 3.621005 1.633445 18 H 1.095372 3.641227 5.507209 1.771059 2.513934 19 H 3.833558 5.535619 5.919070 4.923643 3.589915 16 17 18 19 16 O 0.000000 17 O 2.757293 0.000000 18 H 3.643226 2.782631 0.000000 19 H 4.563305 2.044475 3.731805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534929 0.8487980 0.7081316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1335733725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.597942352200E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512799 -0.000162101 0.002716970 2 6 0.002134799 0.000828044 0.002570057 3 6 0.003939222 -0.003972219 -0.007457087 4 6 0.002553442 -0.003910047 -0.006994711 5 6 0.000183618 0.000153968 0.001976990 6 6 -0.002064151 0.001557755 0.001211195 7 1 -0.000946069 0.000471304 -0.000383952 8 1 0.000036652 0.000240818 0.000179113 9 1 0.000111100 0.000065739 0.000259820 10 6 0.013938335 -0.007701867 -0.011856625 11 6 0.013273814 -0.001460863 -0.018233444 12 1 -0.000212082 -0.000020407 0.000172025 13 1 -0.000066885 0.000044502 0.000132118 14 1 0.000856453 -0.000298352 -0.001460943 15 16 -0.011294490 -0.005393850 0.030236683 16 8 -0.006364474 0.005884760 0.002363475 17 8 -0.015817732 0.014747559 0.005699250 18 1 -0.000130374 -0.000695195 -0.000294209 19 1 0.000381622 -0.000379548 -0.000836726 ------------------------------------------------------------------- Cartesian Forces: Max 0.030236683 RMS 0.006948589 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 = 0.000005867 at pt 33 Maximum DWI gradient std dev = 0.004423457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71865 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824026 0.143077 -0.727308 2 6 0 -1.945014 1.187974 -0.449284 3 6 0 -0.793361 0.948826 0.319685 4 6 0 -0.542454 -0.338500 0.838921 5 6 0 -1.458302 -1.377078 0.582923 6 6 0 -2.575595 -1.139952 -0.212283 7 1 0 0.709591 2.125202 1.392208 8 1 0 -3.695625 0.312620 -1.356374 9 1 0 -2.127202 2.179744 -0.860195 10 6 0 0.357816 1.896902 0.370154 11 6 0 0.805709 -0.609914 1.373070 12 1 0 -1.262016 -2.376195 0.967752 13 1 0 -3.256609 -1.956678 -0.450085 14 1 0 0.950637 -1.628966 1.745020 15 16 0 1.974094 -0.285718 -0.167772 16 8 0 1.742213 -1.347034 -1.127238 17 8 0 1.507579 1.285511 -0.324269 18 1 0 1.138213 0.080976 2.157971 19 1 0 0.207121 2.834034 -0.192721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393475 0.000000 3 C 2.422606 1.405278 0.000000 4 C 2.809013 2.440649 1.410592 0.000000 5 C 2.427504 2.807460 2.433366 1.408175 0.000000 6 C 1.404681 2.423436 2.796844 2.425080 1.391734 7 H 4.572485 3.363988 2.189300 2.818435 4.197698 8 H 1.088189 2.157244 3.411315 3.896892 3.409042 9 H 2.156672 1.088874 2.164811 3.426365 3.896280 10 C 3.795318 2.545011 1.492181 2.455046 3.750000 11 C 4.260699 3.757639 2.469072 1.475305 2.517662 12 H 3.414650 3.895867 3.419853 2.164848 1.088512 13 H 2.161700 3.407216 3.886140 3.412722 2.153358 14 H 4.847744 4.597273 3.423175 2.171552 2.686430 15 S 4.849628 4.196477 3.069287 2.710946 3.679124 16 O 4.819845 4.525652 3.713986 3.178463 3.628891 17 O 4.497821 3.456232 2.412957 2.862352 4.087643 18 H 4.901839 4.186825 2.804183 2.177268 3.368766 19 H 4.088384 2.721584 2.194888 3.419228 4.594423 6 7 8 9 10 6 C 0.000000 7 H 4.901843 0.000000 8 H 2.161800 5.499645 0.000000 9 H 3.411924 3.622663 2.488433 0.000000 10 C 4.262230 1.104745 4.682012 2.787306 0.000000 11 C 3.771936 2.736872 5.344432 4.622946 2.736891 12 H 2.155521 4.932543 4.307406 4.984628 4.608724 13 H 1.089666 5.982185 2.482701 4.307404 5.346675 14 H 4.062571 3.778407 5.914065 5.546757 3.830592 15 S 4.629402 3.137681 5.823787 4.835140 2.768672 16 O 4.418539 4.412521 5.690082 5.242312 3.831691 17 O 4.750549 2.070788 5.393060 3.781336 1.475797 18 H 4.571776 2.224628 5.980826 4.917020 2.665126 19 H 4.851438 1.807462 4.789890 2.514494 1.103519 11 12 13 14 15 11 C 0.000000 12 H 2.749458 0.000000 13 H 4.651892 2.482873 0.000000 14 H 1.094449 2.461368 4.756764 0.000000 15 S 1.960720 4.016456 5.498369 2.551579 0.000000 16 O 2.769824 3.804412 5.081183 2.992649 1.449392 17 O 2.639359 4.769493 5.764122 3.617502 1.646477 18 H 1.097249 3.635301 5.501677 1.769071 2.498448 19 H 3.830246 5.536384 5.917312 4.921994 3.585480 16 17 18 19 16 O 0.000000 17 O 2.762264 0.000000 18 H 3.632716 2.783676 0.000000 19 H 4.550951 2.026430 3.737916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614905 0.8518664 0.7091031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4593758666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000022 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627789087172E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.70D-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 -0.000574471 0.000334435 0.002633134 2 6 0.001506745 0.000540109 0.001779606 3 6 0.003772933 -0.003555417 -0.006711476 4 6 0.003150802 -0.003719120 -0.006831840 5 6 -0.000024399 -0.000331927 0.001411354 6 6 -0.001797413 0.001228967 0.001688302 7 1 -0.000676643 0.000366620 -0.000367317 8 1 -0.000028174 0.000213888 0.000239736 9 1 0.000057724 0.000077539 0.000272585 10 6 0.006419216 -0.003248545 -0.007782137 11 6 0.009994713 -0.002206286 -0.014622230 12 1 -0.000222978 -0.000029777 0.000201257 13 1 -0.000141162 0.000083377 0.000203395 14 1 0.000695513 -0.000368961 -0.001276116 15 16 -0.008079981 -0.004236381 0.026548417 16 8 -0.006392220 0.006309933 0.002232916 17 8 -0.007653602 0.009398706 0.001310693 18 1 -0.000045329 -0.000688554 -0.000305657 19 1 0.000038726 -0.000168606 -0.000624621 ------------------------------------------------------------------- Cartesian Forces: Max 0.026548417 RMS 0.005335582 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 = 0.000003914 at pt 33 Maximum DWI gradient std dev = 0.004973728 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98315 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824954 0.143728 -0.723729 2 6 0 -1.943347 1.188508 -0.447370 3 6 0 -0.788448 0.944180 0.311007 4 6 0 -0.537990 -0.343431 0.829608 5 6 0 -1.458408 -1.377825 0.584433 6 6 0 -2.577983 -1.138426 -0.209661 7 1 0 0.700616 2.130919 1.387220 8 1 0 -3.696785 0.315861 -1.351883 9 1 0 -2.126728 2.181056 -0.855759 10 6 0 0.363218 1.894561 0.361236 11 6 0 0.817256 -0.613538 1.355622 12 1 0 -1.265648 -2.376813 0.971165 13 1 0 -3.259635 -1.954992 -0.445991 14 1 0 0.960201 -1.635428 1.725906 15 16 0 1.970895 -0.287566 -0.155085 16 8 0 1.735551 -1.340340 -1.125098 17 8 0 1.502733 1.293184 -0.324435 18 1 0 1.137716 0.070156 2.154308 19 1 0 0.205952 2.832283 -0.201653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394693 0.000000 3 C 2.420486 1.403076 0.000000 4 C 2.807201 2.439782 1.410538 0.000000 5 C 2.427726 2.808175 2.432141 1.406147 0.000000 6 C 1.403275 2.423611 2.794777 2.423565 1.393321 7 H 4.564502 3.353267 2.187213 2.822674 4.197277 8 H 1.088255 2.157360 3.408579 3.895068 3.410018 9 H 2.157697 1.088835 2.163839 3.426015 3.896977 10 C 3.795656 2.544130 1.494016 2.457674 3.751886 11 C 4.261789 3.757536 2.469006 1.478628 2.521411 12 H 3.414268 3.896541 3.419433 2.164293 1.088438 13 H 2.161183 3.407963 3.883942 3.410517 2.153907 14 H 4.847009 4.596557 3.422585 2.171908 2.686818 15 S 4.848663 4.193508 3.057517 2.695783 3.673645 16 O 4.812666 4.515382 3.694861 3.159698 3.622882 17 O 4.495503 3.449860 2.403144 2.859173 4.090071 18 H 4.898087 4.184780 2.805670 2.175747 3.361698 19 H 4.085007 2.716958 2.194672 3.420835 4.594892 6 7 8 9 10 6 C 0.000000 7 H 4.897740 0.000000 8 H 2.161329 5.489468 0.000000 9 H 3.411749 3.609341 2.488005 0.000000 10 C 4.263285 1.105597 4.680887 2.786214 0.000000 11 C 3.775350 2.747117 5.345179 4.622446 2.735967 12 H 2.156426 4.935479 4.307839 4.985306 4.611926 13 H 1.089624 5.978204 2.483650 4.307932 5.347499 14 H 4.063517 3.790444 5.913360 5.546140 3.831388 15 S 4.628091 3.137098 5.824006 4.834826 2.759146 16 O 4.414224 4.408228 5.683723 5.233543 3.815373 17 O 4.751646 2.067596 5.389415 3.774070 1.459552 18 H 4.566775 2.241925 5.977135 4.916604 2.672716 19 H 4.849422 1.805857 4.784012 2.508655 1.104943 11 12 13 14 15 11 C 0.000000 12 H 2.755982 0.000000 13 H 4.654712 2.482387 0.000000 14 H 1.096267 2.464486 4.756708 0.000000 15 S 1.928568 4.013552 5.497579 2.525145 0.000000 16 O 2.743261 3.804706 5.078471 2.969253 1.450740 17 O 2.632121 4.776127 5.765897 3.615938 1.657294 18 H 1.099105 3.628174 5.495405 1.767500 2.481017 19 H 3.830468 5.538573 5.915065 4.923903 3.584780 16 17 18 19 16 O 0.000000 17 O 2.762375 0.000000 18 H 3.619587 2.788046 0.000000 19 H 4.539075 2.016319 3.748077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696216 0.8547624 0.7098141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7494415684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650060289096E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.000759825 0.000573235 0.002478093 2 6 0.000927248 0.000231493 0.001022970 3 6 0.003254160 -0.003054729 -0.005744968 4 6 0.003171107 -0.003357880 -0.006432869 5 6 -0.000108492 -0.000691025 0.000773926 6 6 -0.001634776 0.000952361 0.002033847 7 1 -0.000455239 0.000297370 -0.000327426 8 1 -0.000103483 0.000175782 0.000296192 9 1 0.000007749 0.000072562 0.000259230 10 6 0.001927701 -0.000493708 -0.005197142 11 6 0.006512030 -0.002858848 -0.010221194 12 1 -0.000208779 -0.000034135 0.000199287 13 1 -0.000214700 0.000114758 0.000283729 14 1 0.000459199 -0.000423988 -0.001009459 15 16 -0.004104248 -0.002835580 0.021653860 16 8 -0.006250754 0.006430393 0.001845666 17 8 -0.002216812 0.005629868 -0.001238513 18 1 -0.000057675 -0.000675588 -0.000198994 19 1 -0.000144412 -0.000052343 -0.000476235 ------------------------------------------------------------------- Cartesian Forces: Max 0.021653860 RMS 0.004057065 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 = 0.000002048 at pt 33 Maximum DWI gradient std dev = 0.004035767 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24743 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826619 0.144780 -0.719320 2 6 0 -1.942072 1.188678 -0.446091 3 6 0 -0.783043 0.939046 0.301353 4 6 0 -0.532587 -0.349131 0.818430 5 6 0 -1.458640 -1.379319 0.585251 6 6 0 -2.580999 -1.136883 -0.205763 7 1 0 0.692661 2.137042 1.380912 8 1 0 -3.699899 0.319291 -1.344901 9 1 0 -2.127011 2.182487 -0.850626 10 6 0 0.364992 1.894679 0.352842 11 6 0 0.826369 -0.619243 1.340764 12 1 0 -1.269845 -2.377756 0.975120 13 1 0 -3.265075 -1.952307 -0.438974 14 1 0 0.967366 -1.644727 1.706952 15 16 0 1.969424 -0.288987 -0.141908 16 8 0 1.727136 -1.331553 -1.122968 17 8 0 1.501763 1.299299 -0.326789 18 1 0 1.135838 0.056361 2.152656 19 1 0 0.202274 2.831581 -0.211272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395278 0.000000 3 C 2.418437 1.401549 0.000000 4 C 2.805567 2.439369 1.410495 0.000000 5 C 2.428198 2.809267 2.431428 1.404718 0.000000 6 C 1.402402 2.423680 2.792721 2.421882 1.394333 7 H 4.556909 3.343524 2.185943 2.828194 4.198329 8 H 1.088312 2.157232 3.406215 3.893412 3.410865 9 H 2.158459 1.088809 2.163204 3.425934 3.898066 10 C 3.794478 2.541511 1.494614 2.461119 3.754825 11 C 4.262863 3.758417 2.469584 1.480728 2.523843 12 H 3.414361 3.897588 3.419373 2.164121 1.088357 13 H 2.160697 3.408251 3.881815 3.408479 2.154196 14 H 4.845973 4.596587 3.422794 2.172072 2.685919 15 S 4.850112 4.192353 3.046411 2.680658 3.670041 16 O 4.804078 4.502534 3.672234 3.136962 3.615171 17 O 4.496875 3.447676 2.396807 2.857872 4.095216 18 H 4.894602 4.184395 2.808658 2.174448 3.353990 19 H 4.080589 2.711547 2.194385 3.423045 4.596168 6 7 8 9 10 6 C 0.000000 7 H 4.894178 0.000000 8 H 2.161022 5.479860 0.000000 9 H 3.411770 3.596161 2.487928 0.000000 10 C 4.263951 1.105909 4.678410 2.782309 0.000000 11 C 3.777546 2.759818 5.346097 4.623238 2.740194 12 H 2.157168 4.939585 4.308332 4.986372 4.616669 13 H 1.089616 5.974817 2.483934 4.308267 5.348240 14 H 4.062914 3.805725 5.912236 5.546524 3.837169 15 S 4.629184 3.136036 5.827385 4.836449 2.754519 16 O 4.408989 4.401217 5.676905 5.222747 3.800267 17 O 4.755899 2.067052 5.390200 3.771263 1.452111 18 H 4.560794 2.263013 5.973809 4.917956 2.685693 19 H 4.847200 1.804970 4.777412 2.501132 1.105661 11 12 13 14 15 11 C 0.000000 12 H 2.760467 0.000000 13 H 4.656656 2.482260 0.000000 14 H 1.097994 2.465364 4.755330 0.000000 15 S 1.901041 4.012925 5.500442 2.502085 0.000000 16 O 2.718224 3.805050 5.076943 2.946824 1.451939 17 O 2.630151 4.785135 5.771332 3.617868 1.665995 18 H 1.100627 3.619230 5.488108 1.766560 2.465594 19 H 3.834905 5.541828 5.912693 4.929734 3.586861 16 17 18 19 16 O 0.000000 17 O 2.757911 0.000000 18 H 3.606335 2.797579 0.000000 19 H 4.526376 2.012438 3.763183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774051 0.8570922 0.7101464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9779626640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000213 -0.000117 -0.000152 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666937048002E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001034519 0.000571367 0.002310516 2 6 0.000512433 -0.000042604 0.000436274 3 6 0.002628745 -0.002510152 -0.004807740 4 6 0.002648783 -0.002872109 -0.005667486 5 6 -0.000132053 -0.000872374 0.000156414 6 6 -0.001640836 0.000716254 0.002174597 7 1 -0.000306602 0.000246412 -0.000302554 8 1 -0.000169206 0.000139423 0.000336747 9 1 -0.000022646 0.000048475 0.000210513 10 6 0.000381147 0.000365996 -0.004069327 11 6 0.003493678 -0.003192586 -0.005984073 12 1 -0.000170553 -0.000037624 0.000152017 13 1 -0.000269442 0.000128395 0.000348371 14 1 0.000217037 -0.000433957 -0.000726505 15 16 -0.000338961 -0.001368627 0.016512472 16 8 -0.005860488 0.006300222 0.001281175 17 8 0.000375627 0.003489555 -0.001912248 18 1 -0.000143534 -0.000645778 -0.000036212 19 1 -0.000168609 -0.000030287 -0.000412951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016512472 RMS 0.003086784 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 = 0.000001049 at pt 33 Maximum DWI gradient std dev = 0.003708393 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51190 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829431 0.145973 -0.714019 2 6 0 -1.941202 1.188313 -0.445608 3 6 0 -0.777513 0.933671 0.290990 4 6 0 -0.527208 -0.355234 0.806308 5 6 0 -1.459022 -1.381476 0.584983 6 6 0 -2.585050 -1.135426 -0.200673 7 1 0 0.685595 2.143439 1.373070 8 1 0 -3.705477 0.322844 -1.335137 9 1 0 -2.127857 2.183516 -0.845843 10 6 0 0.365532 1.895477 0.343841 11 6 0 0.831988 -0.626787 1.330473 12 1 0 -1.273972 -2.379155 0.978350 13 1 0 -3.273263 -1.948840 -0.428730 14 1 0 0.970670 -1.656407 1.690063 15 16 0 1.970405 -0.289604 -0.129249 16 8 0 1.717283 -1.320653 -1.121290 17 8 0 1.503615 1.304222 -0.330007 18 1 0 1.130928 0.039987 2.154808 19 1 0 0.198177 2.830550 -0.222694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395517 0.000000 3 C 2.416791 1.400569 0.000000 4 C 2.804074 2.439100 1.410489 0.000000 5 C 2.428688 2.810415 2.431212 1.403721 0.000000 6 C 1.401866 2.423694 2.791072 2.420211 1.394896 7 H 4.549859 3.334654 2.185205 2.834692 4.200653 8 H 1.088360 2.157073 3.404464 3.891910 3.411470 9 H 2.158974 1.088787 2.162853 3.425920 3.899202 10 C 3.793102 2.538569 1.494796 2.465068 3.758399 11 C 4.264164 3.760270 2.471041 1.481859 2.524685 12 H 3.414651 3.898677 3.419613 2.164142 1.088276 13 H 2.160236 3.408284 3.880159 3.406716 2.154295 14 H 4.844477 4.597013 3.423749 2.172031 2.683318 15 S 4.854906 4.193446 3.037113 2.667892 3.669234 16 O 4.794733 4.487312 3.646987 3.112139 3.606103 17 O 4.501588 3.448704 2.393008 2.858190 4.102121 18 H 4.891405 4.185547 2.813296 2.173493 3.345556 19 H 4.076121 2.706210 2.194081 3.425529 4.597805 6 7 8 9 10 6 C 0.000000 7 H 4.891292 0.000000 8 H 2.160767 5.470874 0.000000 9 H 3.411839 3.583391 2.488051 0.000000 10 C 4.264833 1.106001 4.676030 2.777643 0.000000 11 C 3.778792 2.774418 5.347510 4.625455 2.748243 12 H 2.157750 4.944650 4.308740 4.987462 4.622018 13 H 1.089629 5.972084 2.483733 4.308400 5.349437 14 H 4.060721 3.823687 5.910637 5.547676 3.846347 15 S 4.633863 3.134868 5.834800 4.839998 2.752092 16 O 4.403625 4.391599 5.670374 5.209623 3.783825 17 O 4.762960 2.067345 5.395186 3.771848 1.448753 18 H 4.553941 2.287782 5.970807 4.921210 2.703383 19 H 4.845183 1.804484 4.771230 2.493471 1.106043 11 12 13 14 15 11 C 0.000000 12 H 2.762219 0.000000 13 H 4.657865 2.482380 0.000000 14 H 1.099389 2.463193 4.752449 0.000000 15 S 1.881615 4.014845 5.508068 2.485461 0.000000 16 O 2.697469 3.804803 5.077382 2.928117 1.453024 17 O 2.633832 4.795212 5.780201 3.623540 1.672865 18 H 1.101581 3.608302 5.479690 1.766189 2.455661 19 H 3.842814 5.545336 5.910661 4.938438 3.589552 16 17 18 19 16 O 0.000000 17 O 2.749864 0.000000 18 H 3.595549 2.812737 0.000000 19 H 4.510836 2.011309 3.782827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848099 0.8585294 0.7100551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1397523416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000342 -0.000172 -0.000073 Rot= 1.000000 -0.000030 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680099997755E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 -0.001316278 0.000469591 0.002180350 2 6 0.000266622 -0.000273058 0.000027071 3 6 0.002059594 -0.002050205 -0.004034280 4 6 0.001900882 -0.002354718 -0.004614557 5 6 -0.000189045 -0.000899782 -0.000337380 6 6 -0.001762649 0.000507743 0.002131553 7 1 -0.000219517 0.000198717 -0.000287780 8 1 -0.000211399 0.000115916 0.000358184 9 1 -0.000027146 0.000014742 0.000136257 10 6 0.000180624 0.000250318 -0.003588187 11 6 0.001453162 -0.003072286 -0.002917100 12 1 -0.000122523 -0.000045165 0.000073275 13 1 -0.000294078 0.000125699 0.000375006 14 1 0.000046927 -0.000387938 -0.000497446 15 16 0.002242720 -0.000198547 0.012232753 16 8 -0.005200555 0.006051195 0.000708806 17 8 0.001535873 0.002190982 -0.001634884 18 1 -0.000226776 -0.000585708 0.000084738 19 1 -0.000116440 -0.000057497 -0.000396378 ------------------------------------------------------------------- Cartesian Forces: Max 0.012232753 RMS 0.002421571 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 = 0.000000397 at pt 33 Maximum DWI gradient std dev = 0.003713881 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.77639 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833596 0.147135 -0.707868 2 6 0 -1.940664 1.187285 -0.445991 3 6 0 -0.772228 0.928230 0.280315 4 6 0 -0.522716 -0.361287 0.794599 5 6 0 -1.459702 -1.384044 0.583543 6 6 0 -2.590364 -1.134173 -0.194752 7 1 0 0.679158 2.149667 1.363951 8 1 0 -3.713457 0.326601 -1.322883 9 1 0 -2.128695 2.183636 -0.842664 10 6 0 0.366180 1.895682 0.333955 11 6 0 0.834411 -0.635074 1.324612 12 1 0 -1.277464 -2.381132 0.979540 13 1 0 -3.283763 -1.945051 -0.416079 14 1 0 0.970610 -1.668862 1.676081 15 16 0 1.973609 -0.289378 -0.117696 16 8 0 1.706905 -1.307979 -1.120403 17 8 0 1.507701 1.307939 -0.332948 18 1 0 1.123046 0.022723 2.160279 19 1 0 0.195174 2.828182 -0.236272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395643 0.000000 3 C 2.415751 1.399955 0.000000 4 C 2.802867 2.438794 1.410531 0.000000 5 C 2.428957 2.811228 2.431292 1.403040 0.000000 6 C 1.401499 2.423716 2.790128 2.418954 1.395196 7 H 4.543348 3.326491 2.184650 2.841400 4.203675 8 H 1.088396 2.156968 3.403385 3.890726 3.411770 9 H 2.159258 1.088770 2.162667 3.425847 3.899995 10 C 3.792279 2.536074 1.494929 2.469056 3.762014 11 C 4.265806 3.762588 2.473007 1.482453 2.524499 12 H 3.414824 3.899433 3.419950 2.164168 1.088213 13 H 2.159868 3.408275 3.879242 3.405500 2.154337 14 H 4.842833 4.597421 3.424986 2.171816 2.679772 15 S 4.862927 4.196409 3.029950 2.658776 3.671193 16 O 4.785780 4.470564 3.620600 3.087826 3.596751 17 O 4.509422 3.452326 2.391306 2.860116 4.110013 18 H 4.888431 4.187502 2.818913 2.172804 3.337016 19 H 4.072329 2.701542 2.193751 3.427940 4.599301 6 7 8 9 10 6 C 0.000000 7 H 4.889063 0.000000 8 H 2.160527 5.462391 0.000000 9 H 3.411860 3.571322 2.488104 0.000000 10 C 4.266228 1.106055 4.674458 2.773400 0.000000 11 C 3.779768 2.789343 5.349500 4.628413 2.757783 12 H 2.158141 4.950180 4.308947 4.988199 4.627038 13 H 1.089638 5.969922 2.483411 4.308389 5.351249 14 H 4.057886 3.842334 5.908987 5.549009 3.856502 15 S 4.642139 3.133660 5.845906 4.844613 2.749964 16 O 4.399268 4.379908 5.665084 5.194261 3.765122 17 O 4.772540 2.067476 5.404024 3.774921 1.446814 18 H 4.546866 2.314102 5.967957 4.925549 2.723285 19 H 4.843677 1.804255 4.766133 2.486668 1.106326 11 12 13 14 15 11 C 0.000000 12 H 2.761849 0.000000 13 H 4.658906 2.482570 0.000000 14 H 1.100363 2.458930 4.749010 0.000000 15 S 1.870169 4.018561 5.519986 2.475201 0.000000 16 O 2.681818 3.803666 5.080227 2.914222 1.453994 17 O 2.641235 4.805102 5.791975 3.631254 1.677744 18 H 1.101973 3.596541 5.470806 1.766109 2.451537 19 H 3.852158 5.548316 5.909237 4.947908 3.591110 16 17 18 19 16 O 0.000000 17 O 2.739123 0.000000 18 H 3.588110 2.831240 0.000000 19 H 4.491642 2.010774 3.804603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921544 0.8589448 0.7095661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2442890890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000434 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690871461074E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001536969 0.000376580 0.002084097 2 6 0.000130459 -0.000455165 -0.000253231 3 6 0.001597137 -0.001729851 -0.003426729 4 6 0.001238066 -0.001906859 -0.003567379 5 6 -0.000290366 -0.000840910 -0.000631180 6 6 -0.001877885 0.000348944 0.001991830 7 1 -0.000172890 0.000156715 -0.000272272 8 1 -0.000230578 0.000104309 0.000363999 9 1 -0.000014806 -0.000015796 0.000058570 10 6 0.000275035 -0.000080009 -0.003266162 11 6 0.000394324 -0.002611799 -0.001281800 12 1 -0.000082936 -0.000055600 -0.000002404 13 1 -0.000291294 0.000114203 0.000365086 14 1 -0.000030415 -0.000310251 -0.000343052 15 16 0.003409688 0.000419649 0.009277249 16 8 -0.004360242 0.005743431 0.000237739 17 8 0.002158833 0.001327356 -0.001074677 18 1 -0.000257494 -0.000492456 0.000126465 19 1 -0.000057668 -0.000092490 -0.000386149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009277249 RMS 0.002005540 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 = 0.000000085 at pt 32 Maximum DWI gradient std dev = 0.003851208 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04127 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839052 0.148239 -0.700981 2 6 0 -1.940375 1.185594 -0.447209 3 6 0 -0.767409 0.922766 0.269631 4 6 0 -0.519386 -0.367053 0.784053 5 6 0 -1.460819 -1.386783 0.581235 6 6 0 -2.596834 -1.133135 -0.188336 7 1 0 0.672936 2.155522 1.354026 8 1 0 -3.723408 0.330649 -1.308686 9 1 0 -2.129041 2.182661 -0.841761 10 6 0 0.367228 1.894917 0.323416 11 6 0 0.834803 -0.642968 1.321499 12 1 0 -1.280262 -2.383680 0.978382 13 1 0 -3.295741 -1.941283 -0.402169 14 1 0 0.968808 -1.680469 1.664794 15 16 0 1.978173 -0.288652 -0.107208 16 8 0 1.696975 -1.294036 -1.120442 17 8 0 1.513667 1.310543 -0.334914 18 1 0 1.113525 0.006513 2.167056 19 1 0 0.193613 2.824257 -0.251654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395753 0.000000 3 C 2.415303 1.399567 0.000000 4 C 2.802089 2.438428 1.410596 0.000000 5 C 2.428971 2.811547 2.431447 1.402598 0.000000 6 C 1.401211 2.423728 2.789850 2.418308 1.395388 7 H 4.537213 3.318826 2.184077 2.847786 4.206904 8 H 1.088422 2.156914 3.402884 3.890000 3.411845 9 H 2.159354 1.088765 2.162538 3.425683 3.900304 10 C 3.792164 2.534173 1.495115 2.472808 3.765339 11 C 4.267745 3.764782 2.474881 1.482837 2.524110 12 H 3.414776 3.899714 3.420224 2.164135 1.088177 13 H 2.159619 3.408284 3.878989 3.404918 2.154412 14 H 4.841577 4.597632 3.426042 2.171517 2.676460 15 S 4.873305 4.200479 3.024527 2.652978 3.675121 16 O 4.778248 4.453328 3.594399 3.065723 3.588311 17 O 4.520080 3.458125 2.391475 2.863516 4.118552 18 H 4.885549 4.189382 2.824474 2.172245 3.329166 19 H 4.069402 2.697660 2.193392 3.430090 4.600403 6 7 8 9 10 6 C 0.000000 7 H 4.887284 0.000000 8 H 2.160328 5.454176 0.000000 9 H 3.411788 3.559957 2.487965 0.000000 10 C 4.268097 1.106132 4.673755 2.769800 0.000000 11 C 3.781005 2.803356 5.351924 4.631225 2.766885 12 H 2.158345 4.955850 4.308970 4.988468 4.631370 13 H 1.089632 5.968118 2.483213 4.308288 5.353526 14 H 4.055548 3.859915 5.907882 5.550069 3.865821 15 S 4.653002 3.132545 5.859616 4.849347 2.747463 16 O 4.396762 4.367047 5.661766 5.177209 3.744646 17 O 4.784273 2.067205 5.416214 3.779790 1.445412 18 H 4.540202 2.339525 5.965045 4.929791 2.742633 19 H 4.842681 1.804207 4.762190 2.480846 1.106581 11 12 13 14 15 11 C 0.000000 12 H 2.760672 0.000000 13 H 4.660263 2.482698 0.000000 14 H 1.101007 2.454381 4.746234 0.000000 15 S 1.863877 4.023064 5.534651 2.469000 0.000000 16 O 2.670263 3.802148 5.085476 2.904668 1.454824 17 O 2.649673 4.814361 5.805972 3.638936 1.680786 18 H 1.102033 3.585552 5.462276 1.766102 2.450921 19 H 3.861034 5.550487 5.908352 4.956436 3.591061 16 17 18 19 16 O 0.000000 17 O 2.726626 0.000000 18 H 3.583222 2.849642 0.000000 19 H 4.469366 2.010175 3.825713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7997995 0.8584637 0.7087524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3093790150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700081261279E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001661362 0.000317768 0.001993596 2 6 0.000048041 -0.000575257 -0.000440343 3 6 0.001239819 -0.001506570 -0.002956943 4 6 0.000762962 -0.001564100 -0.002747722 5 6 -0.000391553 -0.000751929 -0.000732469 6 6 -0.001912496 0.000251159 0.001837585 7 1 -0.000151623 0.000126813 -0.000255189 8 1 -0.000233255 0.000097541 0.000358975 9 1 0.000000235 -0.000037742 -0.000004780 10 6 0.000343083 -0.000330026 -0.002973433 11 6 -0.000059940 -0.002054474 -0.000594868 12 1 -0.000059148 -0.000061899 -0.000051356 13 1 -0.000273309 0.000100198 0.000337847 14 1 -0.000050393 -0.000233343 -0.000240474 15 16 0.003636910 0.000557534 0.007339767 16 8 -0.003470474 0.005370255 -0.000131100 17 8 0.002495533 0.000796781 -0.000485771 18 1 -0.000246141 -0.000385054 0.000116758 19 1 -0.000016889 -0.000117655 -0.000370080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339767 RMS 0.001721361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004219957 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.30653 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845585 0.149314 -0.693475 2 6 0 -1.940293 1.183345 -0.449172 3 6 0 -0.763095 0.917275 0.258985 4 6 0 -0.517082 -0.372515 0.774624 5 6 0 -1.462416 -1.389553 0.578497 6 6 0 -2.604208 -1.132233 -0.181547 7 1 0 0.666409 2.161194 1.343629 8 1 0 -3.734856 0.334978 -1.292998 9 1 0 -2.128805 2.180696 -0.843115 10 6 0 0.368536 1.893332 0.312462 11 6 0 0.834117 -0.649935 1.319639 12 1 0 -1.282660 -2.386636 0.975501 13 1 0 -3.308565 -1.937639 -0.387616 14 1 0 0.966431 -1.690455 1.655787 15 16 0 1.983361 -0.287835 -0.097539 16 8 0 1.688138 -1.279274 -1.121451 17 8 0 1.521158 1.312358 -0.335523 18 1 0 1.103470 -0.007522 2.173521 19 1 0 0.193206 2.818994 -0.268448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395872 0.000000 3 C 2.415308 1.399312 0.000000 4 C 2.801705 2.438013 1.410661 0.000000 5 C 2.428824 2.811454 2.431583 1.402315 0.000000 6 C 1.400963 2.423697 2.790028 2.418167 1.395554 7 H 4.531177 3.311377 2.183408 2.853787 4.210122 8 H 1.088439 2.156901 3.402805 3.889688 3.411815 9 H 2.159323 1.088778 2.162411 3.425437 3.900222 10 C 3.792635 2.532757 1.495371 2.476282 3.768354 11 C 4.269853 3.766558 2.476332 1.483153 2.523963 12 H 3.414566 3.899607 3.420405 2.164057 1.088163 13 H 2.159462 3.408298 3.879181 3.404819 2.154539 14 H 4.840997 4.597676 3.426744 2.171227 2.674021 15 S 4.885178 4.205125 3.020334 2.649538 3.680242 16 O 4.772701 4.436436 3.569169 3.046359 3.581616 17 O 4.533128 3.465719 2.393186 2.868039 4.127647 18 H 4.882551 4.190605 2.829269 2.171709 3.322330 19 H 4.067197 2.694407 2.192996 3.431944 4.601116 6 7 8 9 10 6 C 0.000000 7 H 4.885669 0.000000 8 H 2.160184 5.445916 0.000000 9 H 3.411624 3.549008 2.487662 0.000000 10 C 4.270281 1.106248 4.673734 2.766704 0.000000 11 C 3.782625 2.816230 5.354572 4.633453 2.774775 12 H 2.158419 4.961567 4.308890 4.988371 4.635104 13 H 1.089615 5.966411 2.483190 4.308131 5.356073 14 H 4.054241 3.875908 5.907606 5.550749 3.873697 15 S 4.665389 3.131944 5.874948 4.853806 2.744676 16 O 4.396507 4.354006 5.660751 5.159255 3.723289 17 O 4.797748 2.066560 5.431180 3.786013 1.444283 18 H 4.534115 2.362853 5.961833 4.933153 2.759876 19 H 4.842032 1.804276 4.759171 2.475763 1.106819 11 12 13 14 15 11 C 0.000000 12 H 2.759585 0.000000 13 H 4.662051 2.482735 0.000000 14 H 1.101447 2.450687 4.744700 0.000000 15 S 1.860179 4.027812 5.550718 2.464882 0.000000 16 O 2.661642 3.801197 5.093034 2.898790 1.455508 17 O 2.657476 4.823146 5.821634 3.645535 1.682524 18 H 1.101980 3.576178 5.454432 1.766096 2.451631 19 H 3.868625 5.551952 5.907805 4.963436 3.589743 16 17 18 19 16 O 0.000000 17 O 2.713323 0.000000 18 H 3.579948 2.865632 0.000000 19 H 4.445024 2.009455 3.844605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078449 0.8572888 0.7076761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3480141024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708136848500E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001686585 0.000280685 0.001889496 2 6 -0.000013748 -0.000631867 -0.000556862 3 6 0.000968590 -0.001330269 -0.002599938 4 6 0.000451106 -0.001305542 -0.002182431 5 6 -0.000466565 -0.000655541 -0.000702055 6 6 -0.001867176 0.000199237 0.001706510 7 1 -0.000145696 0.000109192 -0.000238627 8 1 -0.000224385 0.000090800 0.000346058 9 1 0.000009745 -0.000051409 -0.000047677 10 6 0.000344154 -0.000454099 -0.002693511 11 6 -0.000238969 -0.001561281 -0.000347281 12 1 -0.000048149 -0.000060841 -0.000071264 13 1 -0.000250026 0.000087756 0.000309127 14 1 -0.000049699 -0.000171383 -0.000167695 15 16 0.003429314 0.000431121 0.005976943 16 8 -0.002622465 0.004932430 -0.000420232 17 8 0.002622468 0.000508386 0.000059873 18 1 -0.000218932 -0.000285797 0.000089102 19 1 0.000007018 -0.000131580 -0.000349535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976943 RMS 0.001499090 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004548879 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 5.57196 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852923 0.150377 -0.685478 2 6 0 -1.940424 1.180690 -0.451771 3 6 0 -0.759247 0.911777 0.248290 4 6 0 -0.515563 -0.377702 0.765970 5 6 0 -1.464475 -1.392261 0.575715 6 6 0 -2.612238 -1.131383 -0.174366 7 1 0 0.659105 2.167022 1.332948 8 1 0 -3.747354 0.339487 -1.276198 9 1 0 -2.128180 2.177958 -0.846357 10 6 0 0.369886 1.891224 0.301247 11 6 0 0.832849 -0.655917 1.318211 12 1 0 -1.284993 -2.389749 0.971812 13 1 0 -3.321896 -1.934085 -0.372531 14 1 0 0.963910 -1.698730 1.648724 15 16 0 1.988742 -0.287206 -0.088540 16 8 0 1.680769 -1.264076 -1.123429 17 8 0 1.529818 1.313717 -0.334540 18 1 0 1.093410 -0.019095 2.178917 19 1 0 0.193588 2.812701 -0.286413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396001 0.000000 3 C 2.415602 1.399135 0.000000 4 C 2.801574 2.437562 1.410720 0.000000 5 C 2.428605 2.811108 2.431696 1.402128 0.000000 6 C 1.400740 2.423627 2.790469 2.418329 1.395721 7 H 4.524958 3.303880 2.182623 2.859533 4.213252 8 H 1.088449 2.156919 3.402994 3.889638 3.411754 9 H 2.159217 1.088803 2.162277 3.425132 3.899904 10 C 3.793504 2.531684 1.495681 2.479518 3.771138 11 C 4.271977 3.767891 2.477330 1.483438 2.524124 12 H 3.414272 3.899258 3.420522 2.163962 1.088159 13 H 2.159363 3.408308 3.879628 3.404999 2.154705 14 H 4.841065 4.597640 3.427132 2.170993 2.672514 15 S 4.897911 4.210107 3.017028 2.647625 3.686068 16 O 4.769364 4.420526 3.545367 3.029746 3.577161 17 O 4.548070 3.474769 2.396052 2.873257 4.137230 18 H 4.879244 4.190960 2.833051 2.171131 3.316416 19 H 4.065520 2.691618 2.192559 3.433522 4.601537 6 7 8 9 10 6 C 0.000000 7 H 4.883969 0.000000 8 H 2.160088 5.437317 0.000000 9 H 3.411395 3.538142 2.487260 0.000000 10 C 4.272636 1.106399 4.674172 2.763972 0.000000 11 C 3.784504 2.828319 5.357242 4.635072 2.781452 12 H 2.158423 4.967303 4.308770 4.988051 4.638428 13 H 1.089594 5.964570 2.483296 4.307942 5.358751 14 H 4.053934 3.890586 5.908089 5.551140 3.880248 15 S 4.678570 3.132379 5.891187 4.858021 2.741931 16 O 4.398663 4.341661 5.662091 5.141251 3.701896 17 O 4.812567 2.065620 5.448339 3.793392 1.443324 18 H 4.528460 2.383987 5.958137 4.935379 2.774608 19 H 4.841592 1.804422 4.756836 2.471243 1.107044 11 12 13 14 15 11 C 0.000000 12 H 2.758880 0.000000 13 H 4.664142 2.482712 0.000000 14 H 1.101760 2.448119 4.744365 0.000000 15 S 1.857683 4.032664 5.567382 2.461863 0.000000 16 O 2.655265 3.801700 5.102883 2.896143 1.456063 17 O 2.663984 4.831706 5.838560 3.650811 1.683473 18 H 1.101930 3.568460 5.447200 1.766082 2.452522 19 H 3.874892 5.552911 5.907454 4.969020 3.587640 16 17 18 19 16 O 0.000000 17 O 2.700028 0.000000 18 H 3.577772 2.878247 0.000000 19 H 4.419550 2.008677 3.860907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161734 0.8555885 0.7063761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3660051864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000071 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715254260286E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633709 0.000251657 0.001765197 2 6 -0.000068042 -0.000639405 -0.000621168 3 6 0.000761712 -0.001175747 -0.002325902 4 6 0.000253775 -0.001100973 -0.001805113 5 6 -0.000513758 -0.000556794 -0.000599969 6 6 -0.001770895 0.000174209 0.001603872 7 1 -0.000147684 0.000099944 -0.000224286 8 1 -0.000207866 0.000082624 0.000326698 9 1 0.000012366 -0.000058554 -0.000072487 10 6 0.000298997 -0.000482829 -0.002429637 11 6 -0.000307903 -0.001184078 -0.000273917 12 1 -0.000044562 -0.000054162 -0.000070201 13 1 -0.000226141 0.000078402 0.000285129 14 1 -0.000045364 -0.000125898 -0.000115595 15 16 0.003068735 0.000217689 0.004920024 16 8 -0.001863060 0.004452657 -0.000636239 17 8 0.002602632 0.000365163 0.000540424 18 1 -0.000189844 -0.000206255 0.000060284 19 1 0.000020609 -0.000137651 -0.000327113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004920024 RMS 0.001312781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005012506 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.83745 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860802 0.151417 -0.677139 2 6 0 -1.940796 1.177769 -0.454907 3 6 0 -0.755817 0.906316 0.237453 4 6 0 -0.514620 -0.382623 0.757771 5 6 0 -1.466967 -1.394824 0.573177 6 6 0 -2.620735 -1.130516 -0.166730 7 1 0 0.650691 2.173305 1.322070 8 1 0 -3.760497 0.344036 -1.258668 9 1 0 -2.127436 2.174664 -0.851049 10 6 0 0.371092 1.888863 0.289871 11 6 0 0.831221 -0.661079 1.316804 12 1 0 -1.287511 -2.392772 0.968125 13 1 0 -3.335569 -1.930545 -0.356809 14 1 0 0.961306 -1.705543 1.643221 15 16 0 1.994097 -0.286890 -0.080178 16 8 0 1.675075 -1.248774 -1.126323 17 8 0 1.539336 1.314857 -0.331816 18 1 0 1.083568 -0.028443 2.183019 19 1 0 0.194507 2.805631 -0.305422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.416053 1.399009 0.000000 4 C 2.801559 2.437086 1.410769 0.000000 5 C 2.428358 2.810641 2.431808 1.401996 0.000000 6 C 1.400536 2.423539 2.791051 2.418629 1.395887 7 H 4.518345 3.296141 2.181724 2.865161 4.216261 8 H 1.088453 2.156954 3.403327 3.889701 3.411681 9 H 2.159073 1.088835 2.162148 3.424791 3.899472 10 C 3.794597 2.530845 1.496018 2.482551 3.773768 11 C 4.273990 3.768873 2.477986 1.483693 2.524487 12 H 3.413946 3.898790 3.420608 2.163865 1.088158 13 H 2.159301 3.408318 3.880213 3.405306 2.154889 14 H 4.841577 4.597589 3.427316 2.170828 2.671713 15 S 4.911061 4.215333 3.014408 2.646693 3.692338 16 O 4.768279 4.406068 3.523285 3.015757 3.575201 17 O 4.564434 3.485006 2.399730 2.878780 4.147197 18 H 4.875541 4.190511 2.835902 2.170479 3.311166 19 H 4.064226 2.689201 2.192083 3.434851 4.601767 6 7 8 9 10 6 C 0.000000 7 H 4.882006 0.000000 8 H 2.160021 5.428168 0.000000 9 H 3.411136 3.527100 2.486813 0.000000 10 C 4.275063 1.106579 4.674879 2.761526 0.000000 11 C 3.786455 2.840132 5.359775 4.636235 2.787205 12 H 2.158395 4.973023 4.308640 4.987618 4.641485 13 H 1.089571 5.962423 2.483472 4.307737 5.361475 14 H 4.054330 3.904494 5.909074 5.551370 3.885828 15 S 4.692107 3.134262 5.907813 4.862153 2.739522 16 O 4.403270 4.330660 5.665687 5.123944 3.681133 17 O 4.828384 2.064452 5.467155 3.801854 1.442488 18 H 4.523024 2.403395 5.953899 4.936577 2.787058 19 H 4.841289 1.804624 4.755016 2.467235 1.107258 11 12 13 14 15 11 C 0.000000 12 H 2.758507 0.000000 13 H 4.666334 2.482669 0.000000 14 H 1.101986 2.446470 4.744880 0.000000 15 S 1.855763 4.037651 5.584216 2.459540 0.000000 16 O 2.650725 3.804255 5.115029 2.896287 1.456508 17 O 2.669026 4.840189 5.856447 3.654820 1.683961 18 H 1.101924 3.562027 5.440358 1.766067 2.453144 19 H 3.880091 5.553530 5.907237 4.973518 3.585101 16 17 18 19 16 O 0.000000 17 O 2.687354 0.000000 18 H 3.576427 2.887313 0.000000 19 H 4.393650 2.007902 3.874886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246092 0.8534852 0.7048783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3655724565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000522 -0.000174 -0.000075 Rot= 1.000000 0.000100 -0.000074 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721578397424E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001531326 0.000224453 0.001622827 2 6 -0.000116267 -0.000617047 -0.000649073 3 6 0.000600985 -0.001034832 -0.002103963 4 6 0.000129348 -0.000931031 -0.001543720 5 6 -0.000540451 -0.000457826 -0.000467043 6 6 -0.001650273 0.000163739 0.001521843 7 1 -0.000152276 0.000095005 -0.000213080 8 1 -0.000187214 0.000073354 0.000302188 9 1 0.000010243 -0.000061119 -0.000084621 10 6 0.000233461 -0.000456360 -0.002186286 11 6 -0.000331243 -0.000918246 -0.000270257 12 1 -0.000044461 -0.000044651 -0.000057319 13 1 -0.000203302 0.000071948 0.000266103 14 1 -0.000042009 -0.000094311 -0.000080747 15 16 0.002681711 0.000017294 0.004047064 16 8 -0.001212415 0.003958993 -0.000781113 17 8 0.002489641 0.000298652 0.000945609 18 1 -0.000163029 -0.000148596 0.000035782 19 1 0.000028877 -0.000139419 -0.000304193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047064 RMS 0.001153600 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005761127 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.10297 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869001 0.152419 -0.668618 2 6 0 -1.941430 1.174683 -0.458497 3 6 0 -0.752770 0.900939 0.226440 4 6 0 -0.514105 -0.387268 0.749827 5 6 0 -1.469869 -1.397164 0.571093 6 6 0 -2.629564 -1.129585 -0.158591 7 1 0 0.640995 2.180244 1.311024 8 1 0 -3.773927 0.348497 -1.240800 9 1 0 -2.126788 2.170982 -0.856827 10 6 0 0.372031 1.886443 0.278405 11 6 0 0.829349 -0.665657 1.315185 12 1 0 -1.290380 -2.395501 0.965037 13 1 0 -3.349492 -1.926951 -0.340329 14 1 0 0.958569 -1.711274 1.638794 15 16 0 1.999317 -0.286901 -0.072469 16 8 0 1.671149 -1.233648 -1.130021 17 8 0 1.549449 1.315926 -0.327281 18 1 0 1.074070 -0.036057 2.185849 19 1 0 0.195815 2.797958 -0.325382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396268 0.000000 3 C 2.416577 1.398923 0.000000 4 C 2.801568 2.436595 1.410806 0.000000 5 C 2.428098 2.810129 2.431932 1.401899 0.000000 6 C 1.400353 2.423453 2.791708 2.418972 1.396041 7 H 4.511223 3.288050 2.180716 2.870769 4.219135 8 H 1.088453 2.156996 3.403730 3.889780 3.411594 9 H 2.158912 1.088869 2.162036 3.424431 3.898995 10 C 3.795785 2.530163 1.496361 2.485405 3.776286 11 C 4.275806 3.769617 2.478445 1.483913 2.524912 12 H 3.413615 3.898273 3.420682 2.163774 1.088157 13 H 2.159264 3.408334 3.880870 3.405655 2.155075 14 H 4.842292 4.597539 3.427402 2.170719 2.671322 15 S 4.924319 4.220750 3.012357 2.646419 3.698933 16 O 4.769385 4.393373 3.503118 3.004251 3.575825 17 O 4.581808 3.496198 2.403962 2.884318 4.157429 18 H 4.871480 4.189474 2.838061 2.169748 3.306308 19 H 4.063224 2.687109 2.191575 3.435946 4.601872 6 7 8 9 10 6 C 0.000000 7 H 4.879682 0.000000 8 H 2.159969 5.418361 0.000000 9 H 3.410873 3.515720 2.486353 0.000000 10 C 4.277495 1.106781 4.675706 2.759314 0.000000 11 C 3.788314 2.852131 5.362063 4.637122 2.792359 12 H 2.158356 4.978691 4.308509 4.987137 4.644364 13 H 1.089549 5.959866 2.483678 4.307532 5.364190 14 H 4.055078 3.918189 5.910265 5.551528 3.890790 15 S 4.705749 3.137818 5.924447 4.866328 2.737626 16 O 4.410288 4.321409 5.671359 5.107883 3.661466 17 O 4.844908 2.063099 5.487146 3.811333 1.441755 18 H 4.517644 2.421749 5.949192 4.937043 2.797715 19 H 4.841093 1.804876 4.753599 2.463741 1.107461 11 12 13 14 15 11 C 0.000000 12 H 2.758299 0.000000 13 H 4.668436 2.482632 0.000000 14 H 1.102150 2.445380 4.745823 0.000000 15 S 1.854149 4.042860 5.601006 2.457726 0.000000 16 O 2.647693 3.809176 5.129437 2.898661 1.456860 17 O 2.672623 4.848649 5.875036 3.657667 1.684151 18 H 1.101971 3.556400 5.433687 1.766058 2.453366 19 H 3.884515 5.553915 5.907131 4.977244 3.582309 16 17 18 19 16 O 0.000000 17 O 2.675729 0.000000 18 H 3.575713 2.893037 0.000000 19 H 4.367826 2.007174 3.887063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8329978 0.8510680 0.7032039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3478619610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727223094160E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403614 0.000198225 0.001469130 2 6 -0.000155442 -0.000580137 -0.000653045 3 6 0.000474019 -0.000906866 -0.001910761 4 6 0.000048813 -0.000787186 -0.001348009 5 6 -0.000554239 -0.000362153 -0.000327457 6 6 -0.001522716 0.000161279 0.001450538 7 1 -0.000156135 0.000091567 -0.000205135 8 1 -0.000165267 0.000063899 0.000274171 9 1 0.000006116 -0.000060839 -0.000089077 10 6 0.000165830 -0.000404899 -0.001965589 11 6 -0.000332266 -0.000741273 -0.000296555 12 1 -0.000045739 -0.000034346 -0.000039439 13 1 -0.000182025 0.000067688 0.000250320 14 1 -0.000039812 -0.000073444 -0.000060192 15 16 0.002321599 -0.000128692 0.003308867 16 8 -0.000675699 0.003476080 -0.000861756 17 8 0.002321197 0.000270556 0.001268558 18 1 -0.000139105 -0.000110131 0.000016657 19 1 0.000034487 -0.000139330 -0.000281228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476080 RMS 0.001017715 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006817674 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.36850 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877343 0.153369 -0.660076 2 6 0 -1.942319 1.171502 -0.462469 3 6 0 -0.750081 0.895686 0.215283 4 6 0 -0.513924 -0.391630 0.742049 5 6 0 -1.473172 -1.399216 0.569609 6 6 0 -2.638632 -1.128549 -0.149935 7 1 0 0.629998 2.187941 1.299801 8 1 0 -3.787347 0.352775 -1.222975 9 1 0 -2.126347 2.167027 -0.863431 10 6 0 0.372636 1.884082 0.266903 11 6 0 0.827307 -0.669887 1.313201 12 1 0 -1.293709 -2.397796 0.962941 13 1 0 -3.363593 -1.923243 -0.323035 14 1 0 0.955660 -1.716322 1.634910 15 16 0 2.004357 -0.287185 -0.065443 16 8 0 1.668989 -1.218924 -1.134381 17 8 0 1.559926 1.317008 -0.320959 18 1 0 1.065015 -0.042515 2.187527 19 1 0 0.197427 2.789792 -0.346196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.417134 1.398876 0.000000 4 C 2.801559 2.436094 1.410828 0.000000 5 C 2.427826 2.809603 2.432074 1.401829 0.000000 6 C 1.400193 2.423378 2.792408 2.419312 1.396173 7 H 4.503559 3.279567 2.179614 2.876426 4.221871 8 H 1.088451 2.157037 3.404163 3.889828 3.411485 9 H 2.158742 1.088902 2.161953 3.424062 3.898503 10 C 3.796976 2.529579 1.496691 2.488095 3.778715 11 C 4.277383 3.770218 2.478829 1.484096 2.525283 12 H 3.413287 3.897740 3.420753 2.163692 1.088155 13 H 2.159248 3.408358 3.881571 3.406003 2.155251 14 H 4.842997 4.597479 3.427460 2.170642 2.671077 15 S 4.937477 4.226305 3.010801 2.646638 3.705822 16 O 4.772556 4.382596 3.484977 2.995081 3.579003 17 O 4.599828 3.508122 2.408568 2.889686 4.167813 18 H 4.867176 4.188123 2.839813 2.168948 3.301619 19 H 4.062446 2.685312 2.191042 3.436822 4.601890 6 7 8 9 10 6 C 0.000000 7 H 4.876964 0.000000 8 H 2.159926 5.407880 0.000000 9 H 3.410620 3.503919 2.485901 0.000000 10 C 4.279887 1.106998 4.676547 2.757286 0.000000 11 C 3.789970 2.864662 5.364053 4.637874 2.797182 12 H 2.158310 4.984286 4.308376 4.986635 4.647113 13 H 1.089528 5.956861 2.483892 4.307333 5.366857 14 H 4.055871 3.932127 5.911412 5.551655 3.895417 15 S 4.719362 3.143088 5.940814 4.870591 2.736306 16 O 4.419604 4.314101 5.678881 5.093392 3.643182 17 O 4.861881 2.061590 5.507877 3.821703 1.441115 18 H 4.512228 2.439719 5.944173 4.937126 2.807128 19 H 4.840986 1.805173 4.752496 2.460751 1.107654 11 12 13 14 15 11 C 0.000000 12 H 2.758090 0.000000 13 H 4.670312 2.482610 0.000000 14 H 1.102270 2.444506 4.746821 0.000000 15 S 1.852718 4.048393 5.617644 2.456297 0.000000 16 O 2.645850 3.816552 5.145991 2.902622 1.457133 17 O 2.674876 4.857098 5.894088 3.659461 1.684116 18 H 1.102065 3.551132 5.427027 1.766062 2.453182 19 H 3.888409 5.554134 5.907123 4.980438 3.579331 16 17 18 19 16 O 0.000000 17 O 2.665427 0.000000 18 H 3.575443 2.895815 0.000000 19 H 4.342411 2.006522 3.898003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412248 0.8484057 0.7013741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3139397077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732283649241E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266865 0.000174316 0.001312008 2 6 -0.000182670 -0.000538191 -0.000641868 3 6 0.000373321 -0.000793519 -0.001732988 4 6 -0.000005531 -0.000666457 -0.001189047 5 6 -0.000560218 -0.000273832 -0.000194929 6 6 -0.001397817 0.000163465 0.001382443 7 1 -0.000157508 0.000088013 -0.000199936 8 1 -0.000143944 0.000055099 0.000244453 9 1 0.000002009 -0.000059021 -0.000089273 10 6 0.000106284 -0.000347034 -0.001767412 11 6 -0.000320423 -0.000628995 -0.000334054 12 1 -0.000047423 -0.000024448 -0.000020765 13 1 -0.000162504 0.000064992 0.000236098 14 1 -0.000038035 -0.000060453 -0.000050399 15 16 0.002008119 -0.000212861 0.002685511 16 8 -0.000248688 0.003023309 -0.000890288 17 8 0.002121254 0.000260710 0.001506103 18 1 -0.000117970 -0.000086441 0.000002628 19 1 0.000038610 -0.000138654 -0.000258284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023309 RMS 0.000902242 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008163692 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.63404 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885688 0.154267 -0.651657 2 6 0 -1.943430 1.168264 -0.466765 3 6 0 -0.747722 0.890575 0.204060 4 6 0 -0.514015 -0.395716 0.734419 5 6 0 -1.476875 -1.400936 0.568813 6 6 0 -2.647869 -1.127374 -0.140784 7 1 0 0.617799 2.196405 1.288376 8 1 0 -3.800518 0.356824 -1.205527 9 1 0 -2.126124 2.162873 -0.870687 10 6 0 0.372886 1.881841 0.255411 11 6 0 0.825160 -0.673978 1.310754 12 1 0 -1.297574 -2.399577 0.962063 13 1 0 -3.377811 -1.919371 -0.304950 14 1 0 0.952579 -1.721049 1.631069 15 16 0 2.009212 -0.287657 -0.059107 16 8 0 1.668520 -1.204760 -1.139245 17 8 0 1.570554 1.318153 -0.312969 18 1 0 1.056476 -0.048372 2.188220 19 1 0 0.199286 2.781200 -0.367740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396504 0.000000 3 C 2.417706 1.398870 0.000000 4 C 2.801522 2.435592 1.410831 0.000000 5 C 2.427541 2.809072 2.432228 1.401782 0.000000 6 C 1.400055 2.423314 2.793133 2.419636 1.396277 7 H 4.495384 3.270701 2.178435 2.882179 4.224487 8 H 1.088446 2.157076 3.404613 3.889835 3.411352 9 H 2.158567 1.088934 2.161901 3.423688 3.898002 10 C 3.798103 2.529042 1.496999 2.490643 3.781066 11 C 4.278719 3.770746 2.479225 1.484244 2.525531 12 H 3.412963 3.897200 3.420819 2.163619 1.088153 13 H 2.159251 3.408390 3.882300 3.406339 2.155410 14 H 4.843547 4.597381 3.427529 2.170573 2.670788 15 S 4.950400 4.231935 3.009679 2.647269 3.713014 16 O 4.777605 4.373746 3.468879 2.988081 3.584614 17 O 4.618164 3.520541 2.413410 2.894788 4.178255 18 H 4.862779 4.186715 2.841415 2.168092 3.296934 19 H 4.061828 2.683766 2.190489 3.437491 4.601837 6 7 8 9 10 6 C 0.000000 7 H 4.873868 0.000000 8 H 2.159889 5.396770 0.000000 9 H 3.410382 3.491674 2.485463 0.000000 10 C 4.282208 1.107226 4.677320 2.755382 0.000000 11 C 3.791366 2.877950 5.365736 4.638587 2.801876 12 H 2.158256 4.989807 4.308239 4.986122 4.649767 13 H 1.089507 5.953419 2.484106 4.307145 5.369446 14 H 4.056494 3.946639 5.912341 5.551761 3.899909 15 S 4.732885 3.149969 5.956727 4.874911 2.735544 16 O 4.431041 4.308745 5.687998 5.080590 3.626408 17 O 4.879072 2.059946 5.528945 3.832758 1.440559 18 H 4.506737 2.457881 5.939031 4.937151 2.815806 19 H 4.840945 1.805508 4.751623 2.458214 1.107836 11 12 13 14 15 11 C 0.000000 12 H 2.757766 0.000000 13 H 4.671880 2.482601 0.000000 14 H 1.102358 2.443596 4.747608 0.000000 15 S 1.851416 4.054359 5.634088 2.455154 0.000000 16 O 2.644897 3.826330 5.164511 2.907537 1.457343 17 O 2.675944 4.865530 5.913370 3.660318 1.683892 18 H 1.102197 3.545867 5.420280 1.766086 2.452640 19 H 3.891955 5.554225 5.907193 4.983265 3.576166 16 17 18 19 16 O 0.000000 17 O 2.656580 0.000000 18 H 3.575452 2.896138 0.000000 19 H 4.317608 2.005962 3.908220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492143 0.8455540 0.6994124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651404319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736840103541E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130861 0.000154014 0.001158393 2 6 -0.000196814 -0.000496188 -0.000621164 3 6 0.000294182 -0.000695837 -0.001565110 4 6 -0.000043661 -0.000567513 -0.001052020 5 6 -0.000560592 -0.000195990 -0.000076903 6 6 -0.001279976 0.000168590 0.001313210 7 1 -0.000155723 0.000083537 -0.000196578 8 1 -0.000124279 0.000047465 0.000214708 9 1 -0.000001016 -0.000056470 -0.000087201 10 6 0.000059112 -0.000292810 -0.001590237 11 6 -0.000300823 -0.000560777 -0.000371585 12 1 -0.000049050 -0.000015549 -0.000003617 13 1 -0.000144800 0.000063382 0.000222368 14 1 -0.000036091 -0.000052939 -0.000047667 15 16 0.001744082 -0.000244174 0.002166518 16 8 0.000078956 0.002614375 -0.000880714 17 8 0.001905166 0.000257800 0.001660014 18 1 -0.000099515 -0.000073102 -0.000007021 19 1 0.000041703 -0.000137815 -0.000235393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614375 RMS 0.000804161 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009770538 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.89961 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893928 0.155125 -0.643476 2 6 0 -1.944706 1.164994 -0.471336 3 6 0 -0.745662 0.885600 0.192864 4 6 0 -0.514337 -0.399556 0.726957 5 6 0 -1.480976 -1.402308 0.568748 6 6 0 -2.657224 -1.126031 -0.131187 7 1 0 0.604575 2.205579 1.276713 8 1 0 -3.813264 0.360640 -1.188717 9 1 0 -2.126064 2.158568 -0.878476 10 6 0 0.372796 1.879731 0.243967 11 6 0 0.822958 -0.678103 1.307801 12 1 0 -1.302028 -2.400812 0.962505 13 1 0 -3.392100 -1.915286 -0.286154 14 1 0 0.949357 -1.725751 1.626868 15 16 0 2.013893 -0.288223 -0.053440 16 8 0 1.669614 -1.191234 -1.144472 17 8 0 1.581141 1.319378 -0.303510 18 1 0 1.048495 -0.054101 2.188110 19 1 0 0.201349 2.772220 -0.389870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.418286 1.398903 0.000000 4 C 2.801466 2.435093 1.410813 0.000000 5 C 2.427245 2.808534 2.432386 1.401761 0.000000 6 C 1.399938 2.423257 2.793875 2.419947 1.396352 7 H 4.486760 3.261492 2.177203 2.888066 4.227007 8 H 1.088441 2.157111 3.405075 3.889811 3.411194 9 H 2.158385 1.088965 2.161880 3.423314 3.897491 10 C 3.799120 2.528502 1.497283 2.493077 3.783350 11 C 4.279835 3.771246 2.479681 1.484360 2.525625 12 H 3.412643 3.896653 3.420877 2.163554 1.088153 13 H 2.159271 3.408425 3.883047 3.406663 2.155551 14 H 4.843862 4.597224 3.427625 2.170491 2.670347 15 S 4.963004 4.237569 3.008932 2.648275 3.720540 16 O 4.784307 4.366719 3.454746 2.983060 3.592478 17 O 4.636519 3.533214 2.418380 2.899590 4.188671 18 H 4.858431 4.185463 2.843070 2.167199 3.292145 19 H 4.061311 2.682418 2.189918 3.437976 4.601723 6 7 8 9 10 6 C 0.000000 7 H 4.870435 0.000000 8 H 2.159859 5.385113 0.000000 9 H 3.410156 3.479000 2.485043 0.000000 10 C 4.284433 1.107458 4.677961 2.753530 0.000000 11 C 3.792491 2.892106 5.367136 4.639315 2.806582 12 H 2.158191 4.995268 4.308095 4.985599 4.652352 13 H 1.089486 5.949579 2.484319 4.306968 5.371929 14 H 4.056828 3.961923 5.912961 5.551838 3.904400 15 S 4.746293 3.158249 5.972072 4.879213 2.735266 16 O 4.444381 4.305205 5.698441 5.069428 3.611140 17 O 4.896269 2.058188 5.549989 3.844242 1.440078 18 H 4.501169 2.476664 5.933943 4.937376 2.824176 19 H 4.840942 1.805872 4.750894 2.456044 1.108008 11 12 13 14 15 11 C 0.000000 12 H 2.757267 0.000000 13 H 4.673117 2.482597 0.000000 14 H 1.102428 2.442503 4.748034 0.000000 15 S 1.850219 4.060851 5.650332 2.454212 0.000000 16 O 2.644575 3.838370 5.184777 2.912869 1.457501 17 O 2.676022 4.873938 5.932661 3.660371 1.683505 18 H 1.102356 3.540356 5.413398 1.766135 2.451806 19 H 3.895281 5.554217 5.907312 4.985829 3.572789 16 17 18 19 16 O 0.000000 17 O 2.649192 0.000000 18 H 3.575607 2.894533 0.000000 19 H 4.293507 2.005502 3.918129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569258 0.8425599 0.6973454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031619378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740958028971E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.001000911 0.000137948 0.001013381 2 6 -0.000198976 -0.000456286 -0.000594359 3 6 0.000232946 -0.000613569 -0.001405824 4 6 -0.000070857 -0.000488271 -0.000929920 5 6 -0.000555950 -0.000130199 0.000022889 6 6 -0.001170361 0.000175336 0.001241117 7 1 -0.000150811 0.000077892 -0.000194066 8 1 -0.000106679 0.000041164 0.000186241 9 1 -0.000002650 -0.000053648 -0.000083896 10 6 0.000025080 -0.000246720 -0.001431895 11 6 -0.000276916 -0.000520492 -0.000402236 12 1 -0.000050331 -0.000007899 0.000010896 13 1 -0.000128827 0.000062504 0.000208630 14 1 -0.000033751 -0.000048924 -0.000048873 15 16 0.001524106 -0.000237661 0.001742739 16 8 0.000320929 0.002256776 -0.000846053 17 8 0.001683661 0.000255245 0.001737099 18 1 -0.000083649 -0.000066429 -0.000013163 19 1 0.000043945 -0.000136765 -0.000212706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256776 RMS 0.000720292 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011599679 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.16521 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901986 0.155962 -0.635613 2 6 0 -1.946080 1.161702 -0.476138 3 6 0 -0.743861 0.880742 0.181783 4 6 0 -0.514859 -0.403195 0.719696 5 6 0 -1.485466 -1.403335 0.569418 6 6 0 -2.666658 -1.124492 -0.121204 7 1 0 0.590545 2.215362 1.264776 8 1 0 -3.825466 0.364251 -1.172726 9 1 0 -2.126076 2.154143 -0.886715 10 6 0 0.372402 1.877738 0.232592 11 6 0 0.820743 -0.682389 1.304341 12 1 0 -1.307093 -2.401511 0.964270 13 1 0 -3.406424 -1.910940 -0.266751 14 1 0 0.946042 -1.730653 1.622022 15 16 0 2.018424 -0.288804 -0.048388 16 8 0 1.672113 -1.178350 -1.149946 17 8 0 1.591517 1.320677 -0.292830 18 1 0 1.041079 -0.060069 2.187376 19 1 0 0.203582 2.762878 -0.412438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.418873 1.398974 0.000000 4 C 2.801409 2.434607 1.410775 0.000000 5 C 2.426940 2.807983 2.432539 1.401764 0.000000 6 C 1.399843 2.423200 2.794622 2.420252 1.396398 7 H 4.477765 3.251991 2.175942 2.894110 4.229458 8 H 1.088435 2.157141 3.405547 3.889775 3.411016 9 H 2.158197 1.088995 2.161888 3.422945 3.896967 10 C 3.799988 2.527917 1.497540 2.495427 3.785574 11 C 4.280767 3.771749 2.480222 1.484451 2.525565 12 H 3.412328 3.896097 3.420921 2.163497 1.088155 13 H 2.159306 3.408457 3.883801 3.406981 2.155672 14 H 4.843919 4.596995 3.427746 2.170385 2.669709 15 S 4.975247 4.243139 3.008494 2.649634 3.728419 16 O 4.792421 4.361328 3.442425 2.979811 3.602379 17 O 4.654635 3.545909 2.423384 2.904094 4.198993 18 H 4.854246 4.184513 2.844915 2.166280 3.287185 19 H 4.060834 2.681206 2.189334 3.438299 4.601550 6 7 8 9 10 6 C 0.000000 7 H 4.866717 0.000000 8 H 2.159837 5.373005 0.000000 9 H 3.409939 3.465933 2.484640 0.000000 10 C 4.286543 1.107691 4.678425 2.751662 0.000000 11 C 3.793363 2.907149 5.368294 4.640085 2.811388 12 H 2.158112 5.000685 4.307946 4.985064 4.654893 13 H 1.089466 5.945393 2.484529 4.306802 5.374286 14 H 4.056830 3.978069 5.913251 5.551874 3.908972 15 S 4.759588 3.167662 5.986791 4.883407 2.735369 16 O 4.459389 4.303249 5.709948 5.059747 3.597267 17 O 4.913285 2.056341 5.570698 3.855887 1.439662 18 H 4.495538 2.496349 5.929047 4.937980 2.832561 19 H 4.840945 1.806256 4.750229 2.454141 1.108169 11 12 13 14 15 11 C 0.000000 12 H 2.756578 0.000000 13 H 4.674036 2.482592 0.000000 14 H 1.102487 2.441170 4.748045 0.000000 15 S 1.849114 4.067933 5.666391 2.453405 0.000000 16 O 2.644681 3.852494 5.206559 2.918223 1.457619 17 O 2.675317 4.882308 5.951760 3.659769 1.682983 18 H 1.102534 3.534439 5.406362 1.766213 2.450747 19 H 3.898472 5.554132 5.907448 4.988195 3.569166 16 17 18 19 16 O 0.000000 17 O 2.643157 0.000000 18 H 3.575818 2.891515 0.000000 19 H 4.270102 2.005146 3.928036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643479 0.8394631 0.6952004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1299806286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744689528331E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.000879787 0.000125777 0.000880195 2 6 -0.000191614 -0.000419136 -0.000563407 3 6 0.000186173 -0.000544923 -0.001255587 4 6 -0.000090111 -0.000425811 -0.000819537 5 6 -0.000545993 -0.000076520 0.000103273 6 6 -0.001068556 0.000182574 0.001165881 7 1 -0.000143211 0.000071159 -0.000191570 8 1 -0.000091176 0.000036111 0.000159940 9 1 -0.000003046 -0.000050776 -0.000079870 10 6 0.000002952 -0.000209862 -0.001290048 11 6 -0.000251245 -0.000496304 -0.000422481 12 1 -0.000051050 -0.000001526 0.000022378 13 1 -0.000114385 0.000062052 0.000194730 14 1 -0.000031057 -0.000046854 -0.000051743 15 16 0.001339965 -0.000208572 0.001403396 16 8 0.000491923 0.001952067 -0.000796553 17 8 0.001465001 0.000249535 0.001748159 18 1 -0.000070219 -0.000063686 -0.000016686 19 1 0.000045436 -0.000135304 -0.000190471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952067 RMS 0.000647602 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013604062 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43082 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909810 0.156803 -0.628115 2 6 0 -1.947486 1.158396 -0.481131 3 6 0 -0.742278 0.875969 0.170889 4 6 0 -0.515557 -0.406684 0.712663 5 6 0 -1.490327 -1.404037 0.570793 6 6 0 -2.676143 -1.122739 -0.110895 7 1 0 0.575933 2.225632 1.252527 8 1 0 -3.837059 0.367702 -1.157652 9 1 0 -2.126065 2.149616 -0.895340 10 6 0 0.371754 1.875827 0.221296 11 6 0 0.818546 -0.686929 1.300405 12 1 0 -1.312772 -2.401707 0.967300 13 1 0 -3.420758 -1.906294 -0.246852 14 1 0 0.942683 -1.735910 1.616360 15 16 0 2.022827 -0.289339 -0.043872 16 8 0 1.675849 -1.166047 -1.155583 17 8 0 1.601545 1.322032 -0.281194 18 1 0 1.034204 -0.066537 2.186184 19 1 0 0.205963 2.753185 -0.435309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396732 0.000000 3 C 2.419463 1.399079 0.000000 4 C 2.801366 2.434141 1.410716 0.000000 5 C 2.426630 2.807419 2.432679 1.401791 0.000000 6 C 1.399765 2.423136 2.795366 2.420561 1.396419 7 H 4.468476 3.242254 2.174675 2.900326 4.231866 8 H 1.088429 2.157165 3.406028 3.889746 3.410826 9 H 2.158001 1.089025 2.161918 3.422583 3.896428 10 C 3.800685 2.527249 1.497773 2.497723 3.787744 11 C 4.281554 3.772271 2.480852 1.484523 2.525365 12 H 3.412015 3.895529 3.420949 2.163448 1.088158 13 H 2.159351 3.408481 3.884553 3.407300 2.155775 14 H 4.843731 4.596689 3.427884 2.170247 2.668874 15 S 4.987112 4.248590 3.008300 2.651322 3.736659 16 O 4.801710 4.357348 3.431719 2.978126 3.614096 17 O 4.672306 3.558423 2.428345 2.908321 4.209158 18 H 4.850300 4.183958 2.847037 2.165346 3.282019 19 H 4.060347 2.680074 2.188739 3.438488 4.601319 6 7 8 9 10 6 C 0.000000 7 H 4.862767 0.000000 8 H 2.159824 5.360538 0.000000 9 H 3.409727 3.452522 2.484255 0.000000 10 C 4.288522 1.107921 4.678680 2.749716 0.000000 11 C 3.794015 2.923040 5.369259 4.640906 2.816348 12 H 2.158019 5.006079 4.307792 4.984517 4.657408 13 H 1.089447 5.940916 2.484738 4.306642 5.376500 14 H 4.056512 3.995083 5.913227 5.551861 3.913669 15 S 4.772774 3.177928 6.000873 4.887413 2.735745 16 O 4.475833 4.302592 5.722285 5.051327 3.584614 17 O 4.929962 2.054427 5.590826 3.867448 1.439296 18 H 4.489857 2.517094 5.924441 4.939071 2.841197 19 H 4.840926 1.806649 4.749561 2.452403 1.108320 11 12 13 14 15 11 C 0.000000 12 H 2.755710 0.000000 13 H 4.674671 2.482580 0.000000 14 H 1.102542 2.439599 4.747652 0.000000 15 S 1.848094 4.075634 5.682285 2.452682 0.000000 16 O 2.645071 3.868507 5.229643 2.923345 1.457708 17 O 2.674036 4.890626 5.970494 3.658664 1.682355 18 H 1.102724 3.528030 5.399172 1.766319 2.449524 19 H 3.901582 5.553987 5.907568 4.990398 3.565272 16 17 18 19 16 O 0.000000 17 O 2.638298 0.000000 18 H 3.576037 2.887552 0.000000 19 H 4.247321 2.004893 3.938152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8714915 0.8362966 0.6930039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0476721323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000033 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748075153643E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768721 0.000116758 0.000760432 2 6 -0.000177947 -0.000384702 -0.000529462 3 6 0.000150688 -0.000487399 -0.001115143 4 6 -0.000103239 -0.000376519 -0.000719379 5 6 -0.000530505 -0.000034013 0.000164654 6 6 -0.000973422 0.000189099 0.001088012 7 1 -0.000133566 0.000063607 -0.000188559 8 1 -0.000077626 0.000032085 0.000136297 9 1 -0.000002571 -0.000047953 -0.000075355 10 6 -0.000009395 -0.000181441 -0.001162505 11 6 -0.000225603 -0.000479972 -0.000431360 12 1 -0.000051052 0.000003652 0.000030853 13 1 -0.000101216 0.000061753 0.000180674 14 1 -0.000028172 -0.000045594 -0.000054826 15 16 0.001183567 -0.000169454 0.001136035 16 8 0.000605840 0.001696899 -0.000739356 17 8 0.001255659 0.000239449 0.001706346 18 1 -0.000058991 -0.000062988 -0.000018395 19 1 0.000046274 -0.000133266 -0.000168965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706346 RMS 0.000583508 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015747425 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69646 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917372 0.157669 -0.620997 2 6 0 -1.948873 1.155077 -0.486278 3 6 0 -0.740874 0.871251 0.160234 4 6 0 -0.516408 -0.410071 0.705880 5 6 0 -1.495534 -1.404439 0.572828 6 6 0 -2.685653 -1.120756 -0.100321 7 1 0 0.560946 2.236269 1.239933 8 1 0 -3.848019 0.371040 -1.143527 9 1 0 -2.125952 2.145001 -0.904293 10 6 0 0.370904 1.873960 0.210075 11 6 0 0.816382 -0.691781 1.296038 12 1 0 -1.319041 -2.401443 0.971495 13 1 0 -3.435080 -1.901318 -0.226561 14 1 0 0.939317 -1.741620 1.609801 15 16 0 2.027123 -0.289789 -0.039804 16 8 0 1.680663 -1.154232 -1.161326 17 8 0 1.611125 1.323414 -0.268855 18 1 0 1.027826 -0.073676 2.184674 19 1 0 0.208478 2.743146 -0.458375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420055 1.399213 0.000000 4 C 2.801350 2.433698 1.410638 0.000000 5 C 2.426319 2.806839 2.432799 1.401841 0.000000 6 C 1.399703 2.423061 2.796095 2.420880 1.396421 7 H 4.458962 3.232333 2.173421 2.906720 4.234253 8 H 1.088424 2.157184 3.406516 3.889739 3.410628 9 H 2.157797 1.089056 2.161966 3.422233 3.895874 10 C 3.801197 2.526473 1.497985 2.499989 3.789865 11 C 4.282232 3.772820 2.481565 1.484580 2.525049 12 H 3.411707 3.894948 3.420957 2.163408 1.088164 13 H 2.159404 3.408491 3.885292 3.407625 2.155864 14 H 4.843327 4.596308 3.428029 2.170076 2.667865 15 S 4.998604 4.253883 3.008295 2.653312 3.745247 16 O 4.811961 4.354553 3.422418 2.977811 3.627412 17 O 4.689377 3.570602 2.433202 2.912298 4.219117 18 H 4.846638 4.183845 2.849481 2.164406 3.276633 19 H 4.059812 2.678974 2.188135 3.438564 4.601032 6 7 8 9 10 6 C 0.000000 7 H 4.858632 0.000000 8 H 2.159821 5.347797 0.000000 9 H 3.409516 3.438816 2.483885 0.000000 10 C 4.290363 1.108148 4.678708 2.747647 0.000000 11 C 3.794482 2.939706 5.370075 4.641779 2.821488 12 H 2.157910 5.011465 4.307633 4.983957 4.659908 13 H 1.089428 5.936198 2.484945 4.306487 5.378558 14 H 4.055910 4.012925 5.912929 5.551789 3.918513 15 S 4.785857 3.188789 6.014332 4.891173 2.736295 16 O 4.493503 4.302942 5.735250 5.043939 3.572976 17 O 4.946178 2.052468 5.610198 3.878727 1.438966 18 H 4.484140 2.538969 5.920182 4.940704 2.850241 19 H 4.840861 1.807044 4.748840 2.450751 1.108463 11 12 13 14 15 11 C 0.000000 12 H 2.754688 0.000000 13 H 4.675063 2.482556 0.000000 14 H 1.102598 2.437824 4.746902 0.000000 15 S 1.847151 4.083947 5.698032 2.452005 0.000000 16 O 2.645653 3.886218 5.253832 2.928099 1.457775 17 O 2.672362 4.898868 5.988728 3.657200 1.681649 18 H 1.102922 3.521092 5.391832 1.766451 2.448184 19 H 3.904642 5.553794 5.907646 4.992454 3.561090 16 17 18 19 16 O 0.000000 17 O 2.634401 0.000000 18 H 3.576243 2.883038 0.000000 19 H 4.225047 2.004738 3.948610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783808 0.8330870 0.6907791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9582254531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000576 -0.000108 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751146435078E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668146 0.000109824 0.000654514 2 6 -0.000160972 -0.000352610 -0.000493157 3 6 0.000123605 -0.000438259 -0.000985117 4 6 -0.000111533 -0.000336972 -0.000628667 5 6 -0.000509397 -0.000001192 0.000208475 6 6 -0.000883855 0.000193937 0.001008209 7 1 -0.000122570 0.000055568 -0.000184818 8 1 -0.000065831 0.000028830 0.000115492 9 1 -0.000001636 -0.000045203 -0.000070456 10 6 -0.000014271 -0.000159777 -0.001047383 11 6 -0.000201087 -0.000466065 -0.000429609 12 1 -0.000050249 0.000007764 0.000036564 13 1 -0.000089073 0.000061366 0.000166535 14 1 -0.000025276 -0.000044385 -0.000057310 15 16 0.001048188 -0.000129144 0.000927499 16 8 0.000674778 0.001484745 -0.000678853 17 8 0.001060423 0.000225282 0.001625454 18 1 -0.000049675 -0.000063103 -0.000018949 19 1 0.000046577 -0.000130607 -0.000148423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625454 RMS 0.000526012 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018018776 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96212 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924663 0.158580 -0.614254 2 6 0 -1.950203 1.151748 -0.491545 3 6 0 -0.739616 0.866562 0.149849 4 6 0 -0.517394 -0.413396 0.699358 5 6 0 -1.501050 -1.404572 0.575460 6 6 0 -2.695166 -1.118539 -0.089536 7 1 0 0.545756 2.247175 1.226959 8 1 0 -3.858355 0.374310 -1.130330 9 1 0 -2.125681 2.140309 -0.913521 10 6 0 0.369901 1.872100 0.198914 11 6 0 0.814262 -0.696976 1.291296 12 1 0 -1.325856 -2.400767 0.976732 13 1 0 -3.449366 -1.895994 -0.205978 14 1 0 0.935973 -1.747831 1.602327 15 16 0 2.031329 -0.290135 -0.036095 16 8 0 1.686410 -1.142795 -1.167138 17 8 0 1.620191 1.324794 -0.256035 18 1 0 1.021893 -0.081585 2.182959 19 1 0 0.211119 2.732760 -0.481561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420645 1.399371 0.000000 4 C 2.801370 2.433283 1.410544 0.000000 5 C 2.426012 2.806244 2.432894 1.401912 0.000000 6 C 1.399653 2.422969 2.796804 2.421213 1.396406 7 H 4.449281 3.222270 2.172196 2.913295 4.236640 8 H 1.088419 2.157197 3.407009 3.889763 3.410429 9 H 2.157587 1.089087 2.162028 3.421896 3.895305 10 C 3.801518 2.525574 1.498179 2.502244 3.791941 11 C 4.282833 3.773403 2.482355 1.484627 2.524635 12 H 3.411403 3.894355 3.420943 2.163374 1.088171 13 H 2.159462 3.408485 3.886011 3.407960 2.155940 14 H 4.842741 4.595853 3.428169 2.169873 2.666714 15 S 5.009737 4.258998 3.008432 2.655574 3.754154 16 O 4.822991 4.352736 3.414319 2.978688 3.642125 17 O 4.705749 3.582335 2.437910 2.916050 4.228825 18 H 4.843282 4.184189 2.852268 2.163464 3.271023 19 H 4.059204 2.677875 2.187526 3.438546 4.600688 6 7 8 9 10 6 C 0.000000 7 H 4.854355 0.000000 8 H 2.159828 5.334850 0.000000 9 H 3.409304 3.424858 2.483529 0.000000 10 C 4.292058 1.108369 4.678506 2.745429 0.000000 11 C 3.794799 2.957069 5.370780 4.642701 2.826819 12 H 2.157788 5.016862 4.307472 4.983387 4.662401 13 H 1.089409 5.931286 2.485152 4.306333 5.380452 14 H 4.055069 4.031531 5.912401 5.551653 3.923507 15 S 4.798841 3.200027 6.027207 4.894657 2.736939 16 O 4.512208 4.304032 5.748685 5.037374 3.562146 17 O 4.961845 2.050480 5.628701 3.889590 1.438662 18 H 4.478397 2.561985 5.916296 4.942897 2.859793 19 H 4.840731 1.807433 4.748032 2.449127 1.108600 11 12 13 14 15 11 C 0.000000 12 H 2.753536 0.000000 13 H 4.675254 2.482517 0.000000 14 H 1.102656 2.435891 4.745852 0.000000 15 S 1.846277 4.092832 5.713638 2.451348 0.000000 16 O 2.646373 3.905434 5.278952 2.932432 1.457826 17 O 2.670450 4.907006 6.006362 3.655501 1.680894 18 H 1.103123 3.513618 5.384353 1.766605 2.446765 19 H 3.907670 5.553558 5.907661 4.994366 3.556613 16 17 18 19 16 O 0.000000 17 O 2.631253 0.000000 18 H 3.576437 2.878291 0.000000 19 H 4.203145 2.004673 3.959490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850463 0.8298556 0.6885450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8634177480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753928407389E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577899 0.000104227 0.000562013 2 6 -0.000143340 -0.000322482 -0.000454998 3 6 0.000102697 -0.000395206 -0.000865700 4 6 -0.000115853 -0.000304039 -0.000546940 5 6 -0.000483108 0.000023472 0.000236590 6 6 -0.000798827 0.000196190 0.000927367 7 1 -0.000110862 0.000047356 -0.000180390 8 1 -0.000055596 0.000026116 0.000097491 9 1 -0.000000593 -0.000042510 -0.000065222 10 6 -0.000013804 -0.000142963 -0.000943164 11 6 -0.000178266 -0.000451221 -0.000418854 12 1 -0.000048623 0.000010947 0.000039857 13 1 -0.000077764 0.000060699 0.000152406 14 1 -0.000022502 -0.000042774 -0.000058817 15 16 0.000928740 -0.000092971 0.000765149 16 8 0.000708668 0.001307686 -0.000617425 17 8 0.000882418 0.000208159 0.001518496 18 1 -0.000041962 -0.000063271 -0.000018852 19 1 0.000046474 -0.000127414 -0.000129006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518496 RMS 0.000473681 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020446593 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.22780 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931684 0.159548 -0.607862 2 6 0 -1.951458 1.148412 -0.496892 3 6 0 -0.738476 0.861885 0.139750 4 6 0 -0.518498 -0.416687 0.693096 5 6 0 -1.506835 -1.404462 0.578622 6 6 0 -2.704659 -1.116090 -0.078591 7 1 0 0.530498 2.258276 1.213566 8 1 0 -3.868100 0.377546 -1.118007 9 1 0 -2.125232 2.135551 -0.922963 10 6 0 0.368789 1.870216 0.187788 11 6 0 0.812189 -0.702523 1.286229 12 1 0 -1.333154 -2.399725 0.982879 13 1 0 -3.463587 -1.890323 -0.185193 14 1 0 0.932664 -1.754559 1.593959 15 16 0 2.035458 -0.290374 -0.032664 16 8 0 1.692959 -1.131634 -1.172992 17 8 0 1.628709 1.326144 -0.242910 18 1 0 1.016353 -0.090307 2.181125 19 1 0 0.213888 2.722019 -0.504831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421231 1.399549 0.000000 4 C 2.801429 2.432896 1.410435 0.000000 5 C 2.425710 2.805635 2.432964 1.402004 0.000000 6 C 1.399615 2.422861 2.797486 2.421562 1.396377 7 H 4.439478 3.212098 2.171010 2.920053 4.239049 8 H 1.088415 2.157205 3.407504 3.889825 3.410231 9 H 2.157370 1.089118 2.162100 3.421573 3.894723 10 C 3.801653 2.524546 1.498357 2.504504 3.793973 11 C 4.283379 3.774020 2.483213 1.484667 2.524143 12 H 3.411104 3.893751 3.420907 2.163349 1.088180 13 H 2.159523 3.408460 3.886704 3.408306 2.156004 14 H 4.842004 4.595330 3.428295 2.169637 2.665451 15 S 5.020536 4.263932 3.008677 2.658077 3.763337 16 O 4.834650 4.351723 3.407241 2.980600 3.658041 17 O 4.721368 3.593562 2.442443 2.919599 4.238249 18 H 4.840234 4.184985 2.855399 2.162526 3.265194 19 H 4.058510 2.676757 2.186912 3.438444 4.600283 6 7 8 9 10 6 C 0.000000 7 H 4.849975 0.000000 8 H 2.159845 5.321752 0.000000 9 H 3.409087 3.410677 2.483187 0.000000 10 C 4.293607 1.108586 4.678076 2.743047 0.000000 11 C 3.794995 2.975056 5.371407 4.643666 2.832342 12 H 2.157651 5.022290 4.307308 4.982806 4.664887 13 H 1.089391 5.926223 2.485357 4.306178 5.382181 14 H 4.054033 4.050837 5.911681 5.551448 3.928647 15 S 4.811717 3.211481 6.039544 4.897865 2.737615 16 O 4.531776 4.305632 5.762467 5.031461 3.551937 17 O 4.976904 2.048477 5.646285 3.899959 1.438372 18 H 4.472636 2.586130 5.912786 4.945641 2.869910 19 H 4.840525 1.807813 4.747122 2.447501 1.108731 11 12 13 14 15 11 C 0.000000 12 H 2.752275 0.000000 13 H 4.675277 2.482464 0.000000 14 H 1.102720 2.433843 4.744559 0.000000 15 S 1.845463 4.102224 5.729102 2.450693 0.000000 16 O 2.647199 3.925964 5.304840 2.936342 1.457866 17 O 2.668418 4.915006 6.023327 3.653668 1.680112 18 H 1.103326 3.505622 5.376744 1.766777 2.445295 19 H 3.910671 5.553277 5.907596 4.996129 3.551840 16 17 18 19 16 O 0.000000 17 O 2.628660 0.000000 18 H 3.576627 2.873545 0.000000 19 H 4.181475 2.004691 3.970830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915198 0.8266194 0.6863159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7647630411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756441689394E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497618 0.000099061 0.000482087 2 6 -0.000126608 -0.000293854 -0.000415320 3 6 0.000086077 -0.000356240 -0.000756936 4 6 -0.000116950 -0.000275627 -0.000473767 5 6 -0.000452004 0.000041483 0.000251151 6 6 -0.000717842 0.000195513 0.000846189 7 1 -0.000098973 0.000039228 -0.000175500 8 1 -0.000046738 0.000023764 0.000082128 9 1 0.000000302 -0.000039841 -0.000059699 10 6 -0.000009696 -0.000129247 -0.000848683 11 6 -0.000157316 -0.000433586 -0.000401003 12 1 -0.000046216 0.000013324 0.000041104 13 1 -0.000067161 0.000059611 0.000138393 14 1 -0.000019927 -0.000040541 -0.000059231 15 16 0.000821609 -0.000063452 0.000637842 16 8 0.000715354 0.001157823 -0.000556260 17 8 0.000723169 0.000189497 0.001396743 18 1 -0.000035565 -0.000063044 -0.000018454 19 1 0.000046103 -0.000123875 -0.000110784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396743 RMS 0.000425536 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023097717 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.49348 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938450 0.160582 -0.601786 2 6 0 -1.952635 1.145076 -0.502281 3 6 0 -0.737436 0.857209 0.129941 4 6 0 -0.519703 -0.419962 0.687087 5 6 0 -1.512840 -1.404139 0.582240 6 6 0 -2.714105 -1.113420 -0.067533 7 1 0 0.515269 2.269536 1.199709 8 1 0 -3.877301 0.380775 -1.106476 9 1 0 -2.124606 2.130744 -0.932552 10 6 0 0.367603 1.868287 0.176663 11 6 0 0.810162 -0.708414 1.280887 12 1 0 -1.340862 -2.398362 0.989796 13 1 0 -3.477709 -1.884316 -0.164296 14 1 0 0.929396 -1.761789 1.584746 15 16 0 2.039518 -0.290511 -0.029443 16 8 0 1.700194 -1.120662 -1.178866 17 8 0 1.636670 1.327441 -0.229609 18 1 0 1.011155 -0.099845 2.179232 19 1 0 0.216794 2.710906 -0.528189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.421812 1.399743 0.000000 4 C 2.801528 2.432536 1.410313 0.000000 5 C 2.425413 2.805013 2.433006 1.402113 0.000000 6 C 1.399585 2.422735 2.798141 2.421929 1.396338 7 H 4.429587 3.201832 2.169872 2.927003 4.241507 8 H 1.088411 2.157208 3.408000 3.889924 3.410037 9 H 2.157147 1.089150 2.162180 3.421264 3.894130 10 C 3.801607 2.523391 1.498524 2.506776 3.795962 11 C 4.283888 3.774673 2.484132 1.484703 2.523585 12 H 3.410808 3.893136 3.420849 2.163331 1.088190 13 H 2.159585 3.408416 3.887367 3.408664 2.156060 14 H 4.841142 4.594741 3.428401 2.169373 2.664104 15 S 5.031026 4.268697 3.009010 2.660787 3.772741 16 O 4.846816 4.351378 3.401028 2.983405 3.674975 17 O 4.736221 3.604263 2.446789 2.922959 4.247357 18 H 4.837485 4.186215 2.858867 2.161596 3.259159 19 H 4.057725 2.675615 2.186295 3.438264 4.599813 6 7 8 9 10 6 C 0.000000 7 H 4.845529 0.000000 8 H 2.159871 5.308538 0.000000 9 H 3.408865 3.396284 2.482856 0.000000 10 C 4.295012 1.108797 4.677429 2.740501 0.000000 11 C 3.795092 2.993617 5.371977 4.644674 2.838055 12 H 2.157503 5.027778 4.307143 4.982216 4.667368 13 H 1.089373 5.921053 2.485561 4.306020 5.383744 14 H 4.052840 4.070791 5.910803 5.551173 3.933924 15 S 4.824476 3.223041 6.051394 4.900818 2.738282 16 O 4.552049 4.307564 5.776504 5.026073 3.542184 17 O 4.991324 2.046469 5.662945 3.909811 1.438090 18 H 4.466862 2.611386 5.909642 4.948912 2.880623 19 H 4.840232 1.808183 4.746108 2.445865 1.108858 11 12 13 14 15 11 C 0.000000 12 H 2.750920 0.000000 13 H 4.675162 2.482396 0.000000 14 H 1.102790 2.431719 4.743072 0.000000 15 S 1.844702 4.112037 5.744406 2.450028 0.000000 16 O 2.648111 3.947610 5.331341 2.939851 1.457897 17 O 2.666349 4.922829 6.039579 3.651775 1.679321 18 H 1.103530 3.497130 5.369019 1.766962 2.443794 19 H 3.913642 5.552944 5.907439 4.997729 3.546770 16 17 18 19 16 O 0.000000 17 O 2.626467 0.000000 18 H 3.576823 2.868960 0.000000 19 H 4.159900 2.004788 3.982645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978306 0.8233928 0.6841021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635195334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758703979255E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000426591 0.000094055 0.000413563 2 6 -0.000111954 -0.000266469 -0.000374622 3 6 0.000072608 -0.000320127 -0.000658439 4 6 -0.000115280 -0.000249980 -0.000408731 5 6 -0.000417013 0.000054003 0.000254180 6 6 -0.000640453 0.000191581 0.000765567 7 1 -0.000087296 0.000031347 -0.000170484 8 1 -0.000039095 0.000021653 0.000069165 9 1 0.000000901 -0.000037158 -0.000053944 10 6 -0.000003214 -0.000117216 -0.000763035 11 6 -0.000138196 -0.000412354 -0.000377885 12 1 -0.000043119 0.000014992 0.000040668 13 1 -0.000057195 0.000058018 0.000124602 14 1 -0.000017581 -0.000037624 -0.000058579 15 16 0.000724319 -0.000041205 0.000536434 16 8 0.000700940 0.001028283 -0.000495946 17 8 0.000582851 0.000170631 0.001269201 18 1 -0.000030234 -0.000062190 -0.000017985 19 1 0.000045602 -0.000120242 -0.000093730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269201 RMS 0.000380923 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026092562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.75917 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944979 0.161688 -0.595981 2 6 0 -1.953743 1.141748 -0.507668 3 6 0 -0.736482 0.852532 0.120416 4 6 0 -0.520992 -0.423228 0.681316 5 6 0 -1.519015 -1.403626 0.586236 6 6 0 -2.723480 -1.110544 -0.056409 7 1 0 0.500128 2.280956 1.185327 8 1 0 -3.886014 0.384018 -1.095635 9 1 0 -2.123834 2.125904 -0.942210 10 6 0 0.366373 1.866298 0.165494 11 6 0 0.808180 -0.714631 1.275310 12 1 0 -1.348890 -2.396719 0.997340 13 1 0 -3.491688 -1.878000 -0.143373 14 1 0 0.926168 -1.769490 1.574749 15 16 0 2.043514 -0.290559 -0.026377 16 8 0 1.708006 -1.109813 -1.184738 17 8 0 1.644086 1.328669 -0.216216 18 1 0 1.006257 -0.110172 2.177319 19 1 0 0.219852 2.699391 -0.551676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422385 1.399950 0.000000 4 C 2.801666 2.432203 1.410179 0.000000 5 C 2.425123 2.804380 2.433021 1.402238 0.000000 6 C 1.399563 2.422592 2.798766 2.422312 1.396290 7 H 4.419629 3.191474 2.168786 2.934164 4.244053 8 H 1.088407 2.157205 3.408495 3.890061 3.409846 9 H 2.156918 1.089183 2.162267 3.420966 3.893525 10 C 3.801393 2.522113 1.498681 2.509067 3.797909 11 C 4.284375 3.775364 2.485107 1.484736 2.522969 12 H 3.410516 3.892512 3.420770 2.163320 1.088201 13 H 2.159647 3.408353 3.888001 3.409034 2.156108 14 H 4.840176 4.594089 3.428481 2.169082 2.662693 15 S 5.041235 4.273314 3.009416 2.663667 3.782304 16 O 4.859385 4.351593 3.395548 2.986969 3.692741 17 O 4.750325 3.614452 2.450945 2.926135 4.256122 18 H 4.835015 4.187847 2.862654 2.160676 3.252932 19 H 4.056853 2.674454 2.185675 3.438003 4.599266 6 7 8 9 10 6 C 0.000000 7 H 4.841056 0.000000 8 H 2.159905 5.295225 0.000000 9 H 3.408638 3.381661 2.482536 0.000000 10 C 4.296280 1.109004 4.676580 2.737797 0.000000 11 C 3.795108 3.012728 5.372510 4.645722 2.843955 12 H 2.157343 5.033373 4.306976 4.981617 4.669840 13 H 1.089356 5.915822 2.485763 4.305858 5.385147 14 H 4.051520 4.091365 5.909792 5.550827 3.939331 15 S 4.837097 3.234649 6.062811 4.903554 2.738914 16 O 4.572876 4.309697 5.790728 5.021124 3.532753 17 O 5.005091 2.044459 5.678711 3.919168 1.437811 18 H 4.461079 2.637747 5.906841 4.952673 2.891942 19 H 4.839845 1.808541 4.744996 2.444232 1.108983 11 12 13 14 15 11 C 0.000000 12 H 2.749479 0.000000 13 H 4.674929 2.482314 0.000000 14 H 1.102865 2.429548 4.741432 0.000000 15 S 1.843984 4.122173 5.759525 2.449347 0.000000 16 O 2.649093 3.970164 5.358300 2.942993 1.457924 17 O 2.664294 4.930429 6.055098 3.649869 1.678535 18 H 1.103732 3.488174 5.361188 1.767156 2.442277 19 H 3.916574 5.552543 5.907178 4.999146 3.541396 16 17 18 19 16 O 0.000000 17 O 2.624559 0.000000 18 H 3.577032 2.864629 0.000000 19 H 4.138285 2.004958 3.994934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040050 0.8201884 0.6819105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5607332633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760731061961E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364046 0.000088949 0.000355180 2 6 -0.000099742 -0.000240123 -0.000333401 3 6 0.000061452 -0.000285973 -0.000569717 4 6 -0.000111289 -0.000226122 -0.000351305 5 6 -0.000379006 0.000062021 0.000247705 6 6 -0.000566565 0.000184463 0.000686264 7 1 -0.000076093 0.000023774 -0.000165732 8 1 -0.000032509 0.000019709 0.000058335 9 1 0.000001145 -0.000034427 -0.000048037 10 6 0.000004816 -0.000105854 -0.000685500 11 6 -0.000120757 -0.000387447 -0.000351068 12 1 -0.000039454 0.000016027 0.000038889 13 1 -0.000047848 0.000055881 0.000111148 14 1 -0.000015463 -0.000034067 -0.000056965 15 16 0.000635227 -0.000025732 0.000453903 16 8 0.000670212 0.000913703 -0.000436892 17 8 0.000460580 0.000152651 0.001142495 18 1 -0.000025767 -0.000060622 -0.000017573 19 1 0.000045107 -0.000116809 -0.000077728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142495 RMS 0.000339413 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029609547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02487 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951297 0.162868 -0.590398 2 6 0 -1.954803 1.138442 -0.513006 3 6 0 -0.735603 0.847858 0.111164 4 6 0 -0.522346 -0.426486 0.675759 5 6 0 -1.525302 -1.402948 0.590531 6 6 0 -2.732751 -1.107486 -0.045266 7 1 0 0.485106 2.292571 1.170336 8 1 0 -3.894304 0.387287 -1.085372 9 1 0 -2.122961 2.121055 -0.951851 10 6 0 0.365122 1.864245 0.154224 11 6 0 0.806242 -0.721144 1.269535 12 1 0 -1.357142 -2.394837 1.005364 13 1 0 -3.505478 -1.871413 -0.122508 14 1 0 0.922977 -1.777616 1.564038 15 16 0 2.047449 -0.290534 -0.023422 16 8 0 1.716293 -1.099042 -1.190583 17 8 0 1.650984 1.329815 -0.202771 18 1 0 1.001620 -0.121240 2.175411 19 1 0 0.223087 2.687427 -0.575378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396687 0.000000 3 C 2.422953 1.400170 0.000000 4 C 2.801838 2.431891 1.410035 0.000000 5 C 2.424838 2.803735 2.433012 1.402378 0.000000 6 C 1.399547 2.422432 2.799365 2.422711 1.396234 7 H 4.409613 3.181008 2.167758 2.941571 4.246738 8 H 1.088404 2.157197 3.408990 3.890232 3.409657 9 H 2.156684 1.089215 2.162358 3.420679 3.892909 10 C 3.801023 2.520722 1.498830 2.511384 3.799818 11 C 4.284848 3.776093 2.486136 1.484769 2.522300 12 H 3.410227 3.891877 3.420669 2.163315 1.088213 13 H 2.159708 3.408271 3.888604 3.409416 2.156149 14 H 4.839119 4.593379 3.428534 2.168767 2.661233 15 S 5.051188 4.277813 3.009888 2.666680 3.791958 16 O 4.872272 4.352286 3.390687 2.991166 3.711154 17 O 4.763718 3.624164 2.454920 2.929125 4.264518 18 H 4.832801 4.189847 2.866742 2.159769 3.246530 19 H 4.055901 2.673284 2.185049 3.437654 4.598627 6 7 8 9 10 6 C 0.000000 7 H 4.836599 0.000000 8 H 2.159947 5.281814 0.000000 9 H 3.408404 3.366765 2.482224 0.000000 10 C 4.297418 1.109208 4.675544 2.734942 0.000000 11 C 3.795054 3.032400 5.373019 4.646814 2.850043 12 H 2.157173 5.039136 4.306806 4.981009 4.672303 13 H 1.089338 5.910581 2.485964 4.305690 5.386396 14 H 4.050097 4.112561 5.908669 5.550412 3.944861 15 S 4.849557 3.246291 6.073846 4.906125 2.739499 16 O 4.594107 4.311937 5.805088 5.016561 3.523527 17 O 5.018205 2.042447 5.693642 3.928083 1.437533 18 H 4.455291 2.665229 5.904352 4.956879 2.903873 19 H 4.839356 1.808889 4.743801 2.442632 1.109107 11 12 13 14 15 11 C 0.000000 12 H 2.747957 0.000000 13 H 4.674594 2.482219 0.000000 14 H 1.102947 2.427349 4.739667 0.000000 15 S 1.843301 4.132521 5.774425 2.448648 0.000000 16 O 2.650129 3.993404 5.385558 2.945802 1.457948 17 O 2.662275 4.937757 6.069876 3.647977 1.677762 18 H 1.103933 3.478795 5.353267 1.767355 2.440754 19 H 3.919454 5.552051 5.906802 5.000355 3.535704 16 17 18 19 16 O 0.000000 17 O 2.622858 0.000000 18 H 3.577257 2.860591 0.000000 19 H 4.116489 2.005201 4.007687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100652 0.8170181 0.6797460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4572992048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762537505594E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000309126 0.000083696 0.000305629 2 6 -0.000089925 -0.000214735 -0.000292245 3 6 0.000052112 -0.000253287 -0.000490127 4 6 -0.000105365 -0.000203483 -0.000300866 5 6 -0.000339013 0.000066322 0.000233674 6 6 -0.000496238 0.000174388 0.000609053 7 1 -0.000065499 0.000016470 -0.000161650 8 1 -0.000026833 0.000017892 0.000049358 9 1 0.000001045 -0.000031625 -0.000042078 10 6 0.000013923 -0.000094524 -0.000615436 11 6 -0.000104842 -0.000359270 -0.000321824 12 1 -0.000035369 0.000016492 0.000036083 13 1 -0.000039132 0.000053204 0.000098140 14 1 -0.000013552 -0.000029984 -0.000054522 15 16 0.000553284 -0.000016009 0.000385180 16 8 0.000627041 0.000810329 -0.000379566 17 8 0.000354744 0.000136354 0.001021041 18 1 -0.000022001 -0.000058348 -0.000017275 19 1 0.000044746 -0.000113882 -0.000062570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021041 RMS 0.000300737 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033919592 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.29058 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957427 0.164124 -0.584982 2 6 0 -1.955840 1.135172 -0.518245 3 6 0 -0.734791 0.843196 0.102169 4 6 0 -0.523747 -0.429731 0.670393 5 6 0 -1.531642 -1.402131 0.595039 6 6 0 -2.741887 -1.104273 -0.034150 7 1 0 0.470211 2.304456 1.154628 8 1 0 -3.902233 0.390595 -1.075563 9 1 0 -2.122043 2.116228 -0.961378 10 6 0 0.363871 1.862127 0.142784 11 6 0 0.804347 -0.727920 1.263594 12 1 0 -1.365517 -2.392759 1.013720 13 1 0 -3.519022 -1.864605 -0.101789 14 1 0 0.919818 -1.786113 1.552691 15 16 0 2.051321 -0.290454 -0.020546 16 8 0 1.724952 -1.088320 -1.196376 17 8 0 1.657395 1.330874 -0.189279 18 1 0 0.997211 -0.132984 2.173518 19 1 0 0.226534 2.674945 -0.599416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423515 1.400402 0.000000 4 C 2.802040 2.431599 1.409879 0.000000 5 C 2.424555 2.803079 2.432979 1.402531 0.000000 6 C 1.399538 2.422257 2.799938 2.423125 1.396171 7 H 4.399541 3.170403 2.166790 2.949273 4.249628 8 H 1.088402 2.157184 3.409486 3.890433 3.409470 9 H 2.156443 1.089248 2.162455 3.420400 3.892282 10 C 3.800510 2.519223 1.498975 2.513732 3.801695 11 C 4.285315 3.776863 2.487219 1.484802 2.521581 12 H 3.409938 3.891233 3.420548 2.163315 1.088226 13 H 2.159770 3.408171 3.889181 3.409810 2.156185 14 H 4.837985 4.592613 3.428558 2.168433 2.659736 15 S 5.060908 4.282226 3.010422 2.669788 3.801630 16 O 4.885396 4.353391 3.386341 2.995866 3.730020 17 O 4.776450 3.633454 2.458724 2.931918 4.272520 18 H 4.830814 4.192174 2.871105 2.158878 3.239973 19 H 4.054878 2.672124 2.184415 3.437200 4.597874 6 7 8 9 10 6 C 0.000000 7 H 4.832204 0.000000 8 H 2.159995 5.268290 0.000000 9 H 3.408164 3.351521 2.481919 0.000000 10 C 4.298438 1.109410 4.674336 2.731943 0.000000 11 C 3.794939 3.052675 5.373512 4.647950 2.856322 12 H 2.156994 5.045155 4.306634 4.980392 4.674759 13 H 1.089320 5.905390 2.486164 4.305516 5.387504 14 H 4.048587 4.134412 5.907450 5.549931 3.950516 15 S 4.861824 3.257991 6.084546 4.908590 2.740031 16 O 4.615591 4.314223 5.819536 5.012357 3.514403 17 O 5.030675 2.040430 5.707810 3.936633 1.437255 18 H 4.449500 2.693879 5.902137 4.961479 2.916414 19 H 4.838754 1.809229 4.742540 2.441105 1.109232 11 12 13 14 15 11 C 0.000000 12 H 2.746350 0.000000 13 H 4.674168 2.482115 0.000000 14 H 1.103034 2.425132 4.737802 0.000000 15 S 1.842643 4.142967 5.789065 2.447932 0.000000 16 O 2.651199 4.017099 5.412947 2.948309 1.457972 17 O 2.660293 4.944759 6.083916 3.646106 1.677007 18 H 1.104132 3.469034 5.345268 1.767556 2.439234 19 H 3.922265 5.551437 5.906296 5.001324 3.529664 16 17 18 19 16 O 0.000000 17 O 2.621318 0.000000 18 H 3.577494 2.856840 0.000000 19 H 4.094359 2.005519 4.020892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160300 0.8138939 0.6776123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3540260260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764137204537E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260974 0.000078337 0.000263613 2 6 -0.000082148 -0.000190322 -0.000251796 3 6 0.000044299 -0.000221837 -0.000418977 4 6 -0.000097891 -0.000181809 -0.000256723 5 6 -0.000298126 0.000067564 0.000213979 6 6 -0.000429681 0.000161747 0.000534694 7 1 -0.000055553 0.000009297 -0.000158625 8 1 -0.000021930 0.000016187 0.000041956 9 1 0.000000660 -0.000028749 -0.000036185 10 6 0.000023882 -0.000082900 -0.000552216 11 6 -0.000090320 -0.000328532 -0.000291161 12 1 -0.000031025 0.000016441 0.000032548 13 1 -0.000031088 0.000050020 0.000085691 14 1 -0.000011824 -0.000025524 -0.000051398 15 16 0.000477866 -0.000010844 0.000326804 16 8 0.000574700 0.000715842 -0.000324573 17 8 0.000263330 0.000122285 0.000907427 18 1 -0.000018811 -0.000055440 -0.000017094 19 1 0.000044634 -0.000111762 -0.000047963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907427 RMS 0.000264761 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039350502 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55629 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963393 0.165456 -0.579677 2 6 0 -1.956885 1.131956 -0.523329 3 6 0 -0.734040 0.838559 0.093416 4 6 0 -0.525171 -0.432953 0.665190 5 6 0 -1.537973 -1.401199 0.599677 6 6 0 -2.750852 -1.100937 -0.023108 7 1 0 0.455434 2.316713 1.138061 8 1 0 -3.909865 0.393953 -1.066085 9 1 0 -2.121147 2.111456 -0.970689 10 6 0 0.362638 1.859947 0.131092 11 6 0 0.802498 -0.734920 1.257518 12 1 0 -1.373907 -2.390530 1.022255 13 1 0 -3.532261 -1.857632 -0.081308 14 1 0 0.916686 -1.794923 1.540788 15 16 0 2.055129 -0.290336 -0.017724 16 8 0 1.733876 -1.077629 -1.202091 17 8 0 1.663360 1.331838 -0.175717 18 1 0 0.993001 -0.145331 2.171649 19 1 0 0.230236 2.661854 -0.623950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396552 0.000000 3 C 2.424074 1.400645 0.000000 4 C 2.802270 2.431321 1.409715 0.000000 5 C 2.424274 2.802410 2.432925 1.402697 0.000000 6 C 1.399533 2.422069 2.800491 2.423553 1.396099 7 H 4.389409 3.159612 2.165888 2.957340 4.252811 8 H 1.088399 2.157166 3.409983 3.890661 3.409282 9 H 2.156196 1.089281 2.162557 3.420125 3.891643 10 C 3.799865 2.517623 1.499118 2.516119 3.803546 11 C 4.285779 3.777676 2.488356 1.484837 2.520811 12 H 3.409651 3.890579 3.420407 2.163320 1.088240 13 H 2.159831 3.408054 3.889733 3.410215 2.156214 14 H 4.836783 4.591798 3.428558 2.168083 2.658206 15 S 5.070414 4.286584 3.011016 2.672949 3.811243 16 O 4.898673 4.354848 3.382414 3.000940 3.749142 17 O 4.788577 3.642383 2.462373 2.934498 4.280100 18 H 4.829020 4.194782 2.875720 2.158006 3.233284 19 H 4.053792 2.670994 2.183769 3.436620 4.596980 6 7 8 9 10 6 C 0.000000 7 H 4.827931 0.000000 8 H 2.160048 5.254627 0.000000 9 H 3.407917 3.335825 2.481618 0.000000 10 C 4.299352 1.109610 4.672971 2.728804 0.000000 11 C 3.794768 3.073628 5.373998 4.649136 2.862804 12 H 2.156806 5.051538 4.306459 4.979766 4.677212 13 H 1.089301 5.900317 2.486364 4.305334 5.388483 14 H 4.047001 4.156981 5.906146 5.549391 3.956297 15 S 4.873864 3.269797 6.094954 4.911011 2.740508 16 O 4.637168 4.316514 5.834027 5.008494 3.505285 17 O 5.042513 2.038400 5.721295 3.944905 1.436978 18 H 4.443711 2.723775 5.900156 4.966417 2.929569 19 H 4.838025 1.809563 4.741234 2.439707 1.109357 11 12 13 14 15 11 C 0.000000 12 H 2.744655 0.000000 13 H 4.673658 2.482001 0.000000 14 H 1.103126 2.422899 4.735849 0.000000 15 S 1.842004 4.153390 5.803394 2.447201 0.000000 16 O 2.652281 4.041007 5.440291 2.950542 1.457999 17 O 2.658333 4.951378 6.097222 3.644248 1.676274 18 H 1.104328 3.458941 5.337208 1.767756 2.437723 19 H 3.924981 5.550662 5.905642 5.002016 3.523233 16 17 18 19 16 O 0.000000 17 O 2.619914 0.000000 18 H 3.577737 2.853338 0.000000 19 H 4.071722 2.005916 4.034535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219148 0.8108283 0.6755128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2516979361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765543860502E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218807 0.000072908 0.000227891 2 6 -0.000075840 -0.000166980 -0.000212745 3 6 0.000037828 -0.000191550 -0.000355611 4 6 -0.000089279 -0.000161099 -0.000218155 5 6 -0.000257440 0.000066340 0.000190482 6 6 -0.000367255 0.000147085 0.000463931 7 1 -0.000046223 0.000002038 -0.000157016 8 1 -0.000017677 0.000014587 0.000035864 9 1 0.000000078 -0.000025808 -0.000030483 10 6 0.000034627 -0.000070892 -0.000495175 11 6 -0.000077099 -0.000296124 -0.000259910 12 1 -0.000026594 0.000015933 0.000028567 13 1 -0.000023777 0.000046390 0.000073915 14 1 -0.000010253 -0.000020860 -0.000047747 15 16 0.000408648 -0.000009078 0.000276484 16 8 0.000516131 0.000629070 -0.000272624 17 8 0.000184168 0.000110787 0.000802880 18 1 -0.000016101 -0.000052009 -0.000017007 19 1 0.000044867 -0.000110737 -0.000033543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802880 RMS 0.000231465 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 = 0.000000072 at pt 43 Maximum DWI gradient std dev = 0.046479857 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82200 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969215 0.166865 -0.574425 2 6 0 -1.957964 1.128817 -0.528200 3 6 0 -0.733343 0.833961 0.084890 4 6 0 -0.526597 -0.436142 0.660126 5 6 0 -1.544232 -1.400179 0.604360 6 6 0 -2.759604 -1.097514 -0.012193 7 1 0 0.440762 2.329469 1.120465 8 1 0 -3.917255 0.397368 -1.056812 9 1 0 -2.120339 2.106779 -0.979672 10 6 0 0.361446 1.857707 0.119053 11 6 0 0.800696 -0.742103 1.251341 12 1 0 -1.382204 -2.388195 1.030822 13 1 0 -3.545131 -1.850564 -0.061163 14 1 0 0.913577 -1.803980 1.528421 15 16 0 2.058866 -0.290199 -0.014934 16 8 0 1.742955 -1.066958 -1.207702 17 8 0 1.668914 1.332705 -0.162042 18 1 0 0.988965 -0.158198 2.169806 19 1 0 0.234251 2.648038 -0.649164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396466 0.000000 3 C 2.424632 1.400899 0.000000 4 C 2.802520 2.431055 1.409540 0.000000 5 C 2.423992 2.801729 2.432852 1.402875 0.000000 6 C 1.399534 2.421867 2.801028 2.423994 1.396020 7 H 4.379207 3.148579 2.165059 2.965856 4.256388 8 H 1.088397 2.157144 3.410483 3.890910 3.409092 9 H 2.155942 1.089313 2.162664 3.419854 3.890991 10 C 3.799101 2.515926 1.499262 2.518556 3.805384 11 C 4.286242 3.778533 2.489550 1.484874 2.519987 12 H 3.409363 3.889913 3.420248 2.163329 1.088255 13 H 2.159893 3.407922 3.890265 3.410630 2.156238 14 H 4.835522 4.590941 3.428536 2.167722 2.656646 15 S 5.079719 4.290918 3.011666 2.676121 3.820719 16 O 4.912016 4.356599 3.378807 3.006256 3.768315 17 O 4.800155 3.651012 2.465879 2.936843 4.287229 18 H 4.827387 4.197623 2.880556 2.157154 3.226488 19 H 4.052654 2.669920 2.183105 3.435884 4.595909 6 7 8 9 10 6 C 0.000000 7 H 4.823844 0.000000 8 H 2.160106 5.240789 0.000000 9 H 3.407664 3.319548 2.481320 0.000000 10 C 4.300176 1.109809 4.671460 2.725526 0.000000 11 C 3.794544 3.095358 5.374479 4.650375 2.869500 12 H 2.156610 5.058419 4.306281 4.979129 4.679671 13 H 1.089282 5.895444 2.486562 4.305143 5.389350 14 H 4.045349 4.180357 5.904770 5.548803 3.962211 15 S 4.885634 3.281776 6.105103 4.913449 2.740928 16 O 4.658671 4.318771 5.848503 5.004961 3.496070 17 O 5.053730 2.036349 5.734174 3.952992 1.436702 18 H 4.437928 2.755019 5.898366 4.971630 2.943338 19 H 4.837154 1.809894 4.739905 2.438502 1.109486 11 12 13 14 15 11 C 0.000000 12 H 2.742863 0.000000 13 H 4.673067 2.481880 0.000000 14 H 1.103221 2.420646 4.733817 0.000000 15 S 1.841375 4.163671 5.817358 2.446459 0.000000 16 O 2.653352 4.064883 5.467398 2.952531 1.458029 17 O 2.656367 4.957554 6.109799 3.642388 1.675566 18 H 1.104522 3.448568 5.329105 1.767953 2.436227 19 H 3.927574 5.549678 5.904820 5.002382 3.516348 16 17 18 19 16 O 0.000000 17 O 2.618638 0.000000 18 H 3.577975 2.850024 0.000000 19 H 4.048375 2.006401 4.048598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277313 0.8078352 0.6734522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1511302301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000489 -0.000182 -0.000302 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766771429463E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181895 0.000067563 0.000197288 2 6 -0.000070491 -0.000144910 -0.000175858 3 6 0.000032648 -0.000162549 -0.000299390 4 6 -0.000079891 -0.000141360 -0.000184486 5 6 -0.000218168 0.000063181 0.000164947 6 6 -0.000309365 0.000130972 0.000397596 7 1 -0.000037432 -0.000005591 -0.000157131 8 1 -0.000013970 0.000013088 0.000030835 9 1 -0.000000600 -0.000022839 -0.000025101 10 6 0.000046126 -0.000058563 -0.000443626 11 6 -0.000065134 -0.000263048 -0.000228817 12 1 -0.000022245 0.000015033 0.000024406 13 1 -0.000017276 0.000042398 0.000062931 14 1 -0.000008818 -0.000016171 -0.000043728 15 16 0.000345543 -0.000009661 0.000232785 16 8 0.000454090 0.000549593 -0.000224530 17 8 0.000115147 0.000102117 0.000707731 18 1 -0.000013791 -0.000048190 -0.000016970 19 1 0.000045523 -0.000111062 -0.000018884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707731 RMS 0.000200944 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.055986789 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08771 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974907 0.168348 -0.569178 2 6 0 -1.959106 1.125777 -0.532798 3 6 0 -0.732693 0.829420 0.076583 4 6 0 -0.528000 -0.439283 0.655181 5 6 0 -1.550355 -1.399099 0.609006 6 6 0 -2.768101 -1.094046 -0.001458 7 1 0 0.426184 2.342861 1.101640 8 1 0 -3.924448 0.400847 -1.047633 9 1 0 -2.119680 2.102242 -0.988214 10 6 0 0.360319 1.855409 0.106568 11 6 0 0.798945 -0.749427 1.245098 12 1 0 -1.390304 -2.385805 1.039274 13 1 0 -3.557560 -1.843476 -0.041459 14 1 0 0.910490 -1.813219 1.515687 15 16 0 2.062526 -0.290062 -0.012160 16 8 0 1.752067 -1.056292 -1.213187 17 8 0 1.674091 1.333473 -0.148202 18 1 0 0.985085 -0.171492 2.167993 19 1 0 0.238646 2.633356 -0.675255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396369 0.000000 3 C 2.425190 1.401165 0.000000 4 C 2.802788 2.430797 1.409356 0.000000 5 C 2.423707 2.801035 2.432765 1.403063 0.000000 6 C 1.399541 2.421655 2.801553 2.424446 1.395933 7 H 4.368931 3.137242 2.164311 2.974915 4.260477 8 H 1.088395 2.157116 3.410988 3.891176 3.408897 9 H 2.155679 1.089344 2.162777 3.419583 3.890326 10 C 3.798228 2.514136 1.499409 2.521052 3.807222 11 C 4.286708 3.779438 2.490803 1.484915 2.519106 12 H 3.409073 3.889236 3.420073 2.163340 1.088271 13 H 2.159956 3.407776 3.890781 3.411054 2.156257 14 H 4.834209 4.590052 3.428500 2.167354 2.655056 15 S 5.088825 4.295252 3.012368 2.679261 3.829976 16 O 4.925320 4.358573 3.375418 3.011679 3.787333 17 O 4.811228 3.659395 2.469252 2.938928 4.293876 18 H 4.825881 4.200648 2.885582 2.156326 3.219615 19 H 4.051473 2.668932 2.182417 3.434956 4.594621 6 7 8 9 10 6 C 0.000000 7 H 4.820022 0.000000 8 H 2.160168 5.226739 0.000000 9 H 3.407403 3.302547 2.481021 0.000000 10 C 4.300926 1.110007 4.669813 2.722107 0.000000 11 C 3.794269 3.117976 5.374959 4.651674 2.876424 12 H 2.156406 5.065945 4.306099 4.978480 4.682148 13 H 1.089261 5.890866 2.486761 4.304943 5.390124 14 H 4.043633 4.204638 5.903332 5.548179 3.968266 15 S 4.897087 3.294002 6.115016 4.915959 2.741286 16 O 4.679918 4.320953 5.862891 5.001738 3.486649 17 O 5.064331 2.034267 5.746513 3.960976 1.436428 18 H 4.432159 2.787732 5.896723 4.977055 2.957725 19 H 4.836120 1.810225 4.738577 2.437566 1.109618 11 12 13 14 15 11 C 0.000000 12 H 2.740968 0.000000 13 H 4.672398 2.481753 0.000000 14 H 1.103319 2.418363 4.731711 0.000000 15 S 1.840748 4.173690 5.830893 2.445713 0.000000 16 O 2.654387 4.088481 5.494064 2.954309 1.458067 17 O 2.654362 4.963229 6.121648 3.640506 1.674889 18 H 1.104714 3.437974 5.320980 1.768145 2.434750 19 H 3.930001 5.548428 5.903804 5.002362 3.508932 16 17 18 19 16 O 0.000000 17 O 2.617489 0.000000 18 H 3.578199 2.846824 0.000000 19 H 4.024092 2.006984 4.063053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9334869 0.8049298 0.6714367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0532063464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767834516431E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000149717 0.000062264 0.000170810 2 6 -0.000065446 -0.000124324 -0.000141874 3 6 0.000028661 -0.000134919 -0.000249880 4 6 -0.000070164 -0.000122846 -0.000155108 5 6 -0.000181321 0.000058647 0.000139095 6 6 -0.000256591 0.000114191 0.000336461 7 1 -0.000029078 -0.000013920 -0.000159214 8 1 -0.000010725 0.000011688 0.000026649 9 1 -0.000001270 -0.000019890 -0.000020169 10 6 0.000058333 -0.000046064 -0.000396883 11 6 -0.000054403 -0.000230335 -0.000198618 12 1 -0.000018145 0.000013829 0.000020313 13 1 -0.000011667 0.000038148 0.000052862 14 1 -0.000007504 -0.000011637 -0.000039510 15 16 0.000288582 -0.000011686 0.000194679 16 8 0.000391277 0.000477530 -0.000180972 17 8 0.000054359 0.000096406 0.000621829 18 1 -0.000011823 -0.000044137 -0.000016935 19 1 0.000046640 -0.000112943 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621829 RMS 0.000173397 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068871781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.35342 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980472 0.169904 -0.563892 2 6 0 -1.960327 1.122862 -0.537066 3 6 0 -0.732080 0.824954 0.068491 4 6 0 -0.529359 -0.442363 0.650343 5 6 0 -1.556282 -1.397988 0.613541 6 6 0 -2.776296 -1.090575 0.009039 7 1 0 0.411701 2.357020 1.081375 8 1 0 -3.931475 0.404394 -1.038454 9 1 0 -2.119224 2.097892 -0.996206 10 6 0 0.359284 1.853050 0.093538 11 6 0 0.797250 -0.756847 1.238830 12 1 0 -1.398109 -2.383407 1.047480 13 1 0 -3.569476 -1.836447 -0.022308 14 1 0 0.907427 -1.822571 1.502693 15 16 0 2.066097 -0.289941 -0.009389 16 8 0 1.761086 -1.045620 -1.218527 17 8 0 1.678919 1.334140 -0.134143 18 1 0 0.981346 -0.185116 2.166216 19 1 0 0.243498 2.617650 -0.702413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396261 0.000000 3 C 2.425750 1.401442 0.000000 4 C 2.803068 2.430543 1.409163 0.000000 5 C 2.423417 2.800328 2.432665 1.403262 0.000000 6 C 1.399551 2.421433 2.802071 2.424907 1.395837 7 H 4.358580 3.125543 2.163654 2.984615 4.265198 8 H 1.088393 2.157083 3.411498 3.891455 3.408696 9 H 2.155407 1.089376 2.162896 3.419311 3.889648 10 C 3.797258 2.512257 1.499562 2.523616 3.809074 11 C 4.287174 3.780390 2.492116 1.484961 2.518166 12 H 3.408781 3.888547 3.419882 2.163353 1.088289 13 H 2.160020 3.407616 3.891287 3.411487 2.156271 14 H 4.832855 4.589140 3.428456 2.166986 2.653436 15 S 5.097724 4.299599 3.013114 2.682326 3.838937 16 O 4.938463 4.360690 3.372142 3.017073 3.805990 17 O 4.821831 3.667574 2.472499 2.940726 4.300009 18 H 4.824472 4.203806 2.890765 2.155522 3.212696 19 H 4.050263 2.668066 2.181698 3.433793 4.593070 6 7 8 9 10 6 C 0.000000 7 H 4.816549 0.000000 8 H 2.160233 5.212447 0.000000 9 H 3.407136 3.284673 2.480720 0.000000 10 C 4.301619 1.110206 4.668042 2.718546 0.000000 11 C 3.793942 3.141594 5.375438 4.653036 2.883587 12 H 2.156194 5.074270 4.305913 4.977820 4.684656 13 H 1.089240 5.886685 2.486958 4.304733 5.390823 14 H 4.041860 4.229922 5.901844 5.547535 3.974465 15 S 4.908169 3.306539 6.124699 4.918584 2.741572 16 O 4.700720 4.323003 5.877092 4.998790 3.476903 17 O 5.074316 2.032144 5.758361 3.968925 1.436156 18 H 4.426414 2.822026 5.895187 4.982627 2.972722 19 H 4.834899 1.810558 4.737280 2.436990 1.109755 11 12 13 14 15 11 C 0.000000 12 H 2.738963 0.000000 13 H 4.671649 2.481622 0.000000 14 H 1.103418 2.416041 4.729533 0.000000 15 S 1.840116 4.183336 5.843932 2.444968 0.000000 16 O 2.655367 4.111566 5.520076 2.955913 1.458114 17 O 2.652286 4.968349 6.132763 3.638579 1.674248 18 H 1.104904 3.427223 5.312863 1.768329 2.433297 19 H 3.932213 5.546852 5.902567 5.001886 3.500891 16 17 18 19 16 O 0.000000 17 O 2.616467 0.000000 18 H 3.578400 2.843659 0.000000 19 H 3.998624 2.007676 4.077861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9391847 0.8021288 0.6694751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9589009651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000459 -0.000194 -0.000362 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768748670421E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000121853 0.000057108 0.000147637 2 6 -0.000060292 -0.000105520 -0.000111540 3 6 0.000025860 -0.000108861 -0.000206731 4 6 -0.000060495 -0.000105738 -0.000129569 5 6 -0.000147924 0.000053263 0.000114464 6 6 -0.000209472 0.000097506 0.000281354 7 1 -0.000021059 -0.000023262 -0.000163409 8 1 -0.000007879 0.000010375 0.000023123 9 1 -0.000001839 -0.000017031 -0.000015805 10 6 0.000071085 -0.000033606 -0.000354305 11 6 -0.000044919 -0.000199043 -0.000170049 12 1 -0.000014435 0.000012422 0.000016496 13 1 -0.000007023 0.000033770 0.000043829 14 1 -0.000006308 -0.000007432 -0.000035263 15 16 0.000237960 -0.000014312 0.000161498 16 8 0.000330305 0.000413194 -0.000142580 17 8 0.000000218 0.000093685 0.000544796 18 1 -0.000010145 -0.000040016 -0.000016861 19 1 0.000048215 -0.000116504 0.000012915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544796 RMS 0.000149112 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 = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086371853 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.61912 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985905 0.171526 -0.558542 2 6 0 -1.961638 1.120094 -0.540954 3 6 0 -0.731496 0.820582 0.060621 4 6 0 -0.530650 -0.445365 0.645608 5 6 0 -1.561958 -1.396871 0.617904 6 6 0 -2.784144 -1.087143 0.019240 7 1 0 0.397332 2.372052 1.059464 8 1 0 -3.938346 0.408005 -1.029212 9 1 0 -2.119006 2.093769 -1.003552 10 6 0 0.358377 1.850620 0.079879 11 6 0 0.795620 -0.764317 1.232582 12 1 0 -1.405537 -2.381046 1.055333 13 1 0 -3.580813 -1.829558 -0.003822 14 1 0 0.904393 -1.831971 1.489550 15 16 0 2.069567 -0.289853 -0.006612 16 8 0 1.769880 -1.034924 -1.223711 17 8 0 1.683413 1.334706 -0.119816 18 1 0 0.977740 -0.198969 2.164484 19 1 0 0.248889 2.600759 -0.730787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.426313 1.401731 0.000000 4 C 2.803357 2.430292 1.408961 0.000000 5 C 2.423122 2.799608 2.432556 1.403470 0.000000 6 C 1.399567 2.421204 2.802586 2.425376 1.395732 7 H 4.348166 3.113435 2.163099 2.995040 4.270664 8 H 1.088392 2.157044 3.412014 3.891742 3.408487 9 H 2.155126 1.089406 2.163020 3.419036 3.888958 10 C 3.796203 2.510293 1.499724 2.526256 3.810952 11 C 4.287640 3.781389 2.493488 1.485012 2.517167 12 H 3.408487 3.887848 3.419680 2.163369 1.088308 13 H 2.160085 3.407446 3.891787 3.411927 2.156278 14 H 4.831469 4.588220 3.428412 2.166624 2.651785 15 S 5.106397 4.303962 3.013891 2.685276 3.847530 16 O 4.951309 4.362853 3.368871 3.022313 3.824095 17 O 4.831977 3.675570 2.475615 2.942211 4.305599 18 H 4.823133 4.207049 2.896068 2.154747 3.205767 19 H 4.049041 2.667365 2.180942 3.432348 4.591206 6 7 8 9 10 6 C 0.000000 7 H 4.813510 0.000000 8 H 2.160301 5.197898 0.000000 9 H 3.406863 3.265798 2.480414 0.000000 10 C 4.302275 1.110403 4.666160 2.714843 0.000000 11 C 3.793563 3.166293 5.375917 4.654460 2.890986 12 H 2.155976 5.083532 4.305724 4.977150 4.687207 13 H 1.089217 5.883004 2.487156 4.304514 5.391469 14 H 4.040034 4.256276 5.900319 5.546885 3.980801 15 S 4.918826 3.319432 6.134145 4.921351 2.741765 16 O 4.720888 4.324842 5.890987 4.996062 3.466707 17 O 5.083675 2.029974 5.769745 3.976878 1.435885 18 H 4.420711 2.857987 5.893726 4.988280 2.988311 19 H 4.833471 1.810895 4.736049 2.436877 1.109898 11 12 13 14 15 11 C 0.000000 12 H 2.736845 0.000000 13 H 4.670824 2.481487 0.000000 14 H 1.103516 2.413670 4.727286 0.000000 15 S 1.839473 4.192513 5.856407 2.444230 0.000000 16 O 2.656272 4.133928 5.545223 2.957386 1.458174 17 O 2.650105 4.972867 6.143135 3.636588 1.673655 18 H 1.105092 3.416385 5.304788 1.768505 2.431873 19 H 3.934141 5.544883 5.901085 5.000867 3.492124 16 17 18 19 16 O 0.000000 17 O 2.615570 0.000000 18 H 3.578571 2.840451 0.000000 19 H 3.971722 2.008490 4.092956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448227 0.7994493 0.6675783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8692596742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769530516262E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098036 0.000052114 0.000127208 2 6 -0.000054744 -0.000088751 -0.000085451 3 6 0.000024172 -0.000084641 -0.000169736 4 6 -0.000051247 -0.000090262 -0.000107549 5 6 -0.000118777 0.000047553 0.000092312 6 6 -0.000168555 0.000081720 0.000233008 7 1 -0.000013290 -0.000033866 -0.000169663 8 1 -0.000005418 0.000009154 0.000020113 9 1 -0.000002240 -0.000014352 -0.000012087 10 6 0.000084127 -0.000021397 -0.000315507 11 6 -0.000036720 -0.000170171 -0.000143853 12 1 -0.000011232 0.000010924 0.000013132 13 1 -0.000003385 0.000029432 0.000035946 14 1 -0.000005229 -0.000003710 -0.000031174 15 16 0.000194010 -0.000016891 0.000132911 16 8 0.000273618 0.000356906 -0.000109866 17 8 -0.000048513 0.000093915 0.000476236 18 1 -0.000008722 -0.000035988 -0.000016713 19 1 0.000050178 -0.000121689 0.000030733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476236 RMS 0.000128440 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.109816637 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.88482 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991189 0.173206 -0.553120 2 6 0 -1.963033 1.117491 -0.544427 3 6 0 -0.730928 0.816319 0.052982 4 6 0 -0.531857 -0.448278 0.640985 5 6 0 -1.567343 -1.395769 0.622056 6 6 0 -2.791605 -1.083788 0.029097 7 1 0 0.383119 2.388003 1.035737 8 1 0 -3.945054 0.411672 -1.019883 9 1 0 -2.119037 2.089911 -1.010189 10 6 0 0.357635 1.848101 0.065539 11 6 0 0.794062 -0.771795 1.226398 12 1 0 -1.412529 -2.378759 1.062761 13 1 0 -3.591516 -1.822878 0.013905 14 1 0 0.901398 -1.841354 1.476367 15 16 0 2.072922 -0.289810 -0.003825 16 8 0 1.778328 -1.024183 -1.228733 17 8 0 1.687578 1.335176 -0.105193 18 1 0 0.974266 -0.212954 2.162807 19 1 0 0.254898 2.582533 -0.760451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396014 0.000000 3 C 2.426878 1.402029 0.000000 4 C 2.803648 2.430041 1.408753 0.000000 5 C 2.422820 2.798880 2.432441 1.403684 0.000000 6 C 1.399587 2.420969 2.803100 2.425849 1.395618 7 H 4.337712 3.100894 2.162660 3.006244 4.276958 8 H 1.088390 2.157000 3.412534 3.892032 3.408272 9 H 2.154836 1.089436 2.163149 3.418760 3.888258 10 C 3.795080 2.508255 1.499900 2.528970 3.812866 11 C 4.288104 3.782432 2.494916 1.485070 2.516110 12 H 3.408191 3.887142 3.419468 2.163385 1.088328 13 H 2.160153 3.407266 3.892281 3.412370 2.156281 14 H 4.830062 4.587301 3.428373 2.166274 2.650108 15 S 5.114815 4.308326 3.014685 2.688079 3.855698 16 O 4.963717 4.364954 3.365503 3.027287 3.841486 17 O 4.841660 3.683377 2.478589 2.943362 4.310622 18 H 4.821848 4.210335 2.901457 2.154002 3.198866 19 H 4.047829 2.666876 2.180146 3.430571 4.588984 6 7 8 9 10 6 C 0.000000 7 H 4.810980 0.000000 8 H 2.160371 5.183102 0.000000 9 H 3.406585 3.245837 2.480105 0.000000 10 C 4.302907 1.110598 4.664183 2.711008 0.000000 11 C 3.793135 3.192107 5.376392 4.655945 2.898606 12 H 2.155751 5.093830 4.305531 4.976473 4.689806 13 H 1.089194 5.879914 2.487351 4.304286 5.392082 14 H 4.038164 4.283717 5.898770 5.546244 3.987254 15 S 4.929007 3.332687 6.143329 4.924262 2.741839 16 O 4.740251 4.326366 5.904439 4.993475 3.455940 17 O 5.092396 2.027752 5.780663 3.984841 1.435615 18 H 4.415071 2.895638 5.892316 4.993958 3.004450 19 H 4.831818 1.811235 4.734928 2.437337 1.110047 11 12 13 14 15 11 C 0.000000 12 H 2.734621 0.000000 13 H 4.669926 2.481349 0.000000 14 H 1.103613 2.411251 4.724978 0.000000 15 S 1.838816 4.201153 5.868260 2.443507 0.000000 16 O 2.657095 4.155405 5.569317 2.958774 1.458249 17 O 2.647798 4.976755 6.152749 3.634522 1.673124 18 H 1.105278 3.405525 5.296792 1.768671 2.430483 19 H 3.935706 5.542457 5.899336 4.999209 3.482534 16 17 18 19 16 O 0.000000 17 O 2.614795 0.000000 18 H 3.578709 2.837137 0.000000 19 H 3.943162 2.009436 4.108245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503952 0.7969071 0.6657591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7853157565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770197664295E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078092 0.000047389 0.000109246 2 6 -0.000048819 -0.000074233 -0.000063961 3 6 0.000023524 -0.000062578 -0.000138751 4 6 -0.000042741 -0.000076602 -0.000088865 5 6 -0.000094427 0.000041976 0.000073521 6 6 -0.000134203 0.000067544 0.000191982 7 1 -0.000005731 -0.000045805 -0.000177650 8 1 -0.000003346 0.000008030 0.000017525 9 1 -0.000002439 -0.000011941 -0.000009055 10 6 0.000096996 -0.000009700 -0.000280392 11 6 -0.000029815 -0.000144583 -0.000120759 12 1 -0.000008603 0.000009451 0.000010329 13 1 -0.000000736 0.000025315 0.000029292 14 1 -0.000004281 -0.000000580 -0.000027442 15 16 0.000156858 -0.000019032 0.000108502 16 8 0.000223455 0.000309072 -0.000082749 17 8 -0.000092465 0.000096704 0.000415791 18 1 -0.000007516 -0.000032216 -0.000016474 19 1 0.000052380 -0.000128212 0.000049910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415791 RMS 0.000111709 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140154287 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.15051 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996303 0.174932 -0.547637 2 6 0 -1.964495 1.115064 -0.547474 3 6 0 -0.730366 0.812177 0.045590 4 6 0 -0.532968 -0.451094 0.636489 5 6 0 -1.572415 -1.394698 0.625981 6 6 0 -2.798656 -1.080536 0.038574 7 1 0 0.369131 2.404842 1.010088 8 1 0 -3.951578 0.415378 -1.010483 9 1 0 -2.119301 2.086336 -1.016091 10 6 0 0.357093 1.845463 0.050505 11 6 0 0.792583 -0.779246 1.220317 12 1 0 -1.419060 -2.376568 1.069736 13 1 0 -3.601558 -1.816456 0.030808 14 1 0 0.898454 -1.850672 1.463231 15 16 0 2.076151 -0.289818 -0.001028 16 8 0 1.786335 -1.013374 -1.233598 17 8 0 1.691401 1.335554 -0.090273 18 1 0 0.970928 -0.226992 2.161197 19 1 0 0.261588 2.562860 -0.791375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395879 0.000000 3 C 2.427441 1.402334 0.000000 4 C 2.803940 2.429792 1.408539 0.000000 5 C 2.422514 2.798147 2.432323 1.403904 0.000000 6 C 1.399611 2.420731 2.803612 2.426322 1.395497 7 H 4.327257 3.087934 2.162344 3.018233 4.284115 8 H 1.088388 2.156951 3.413055 3.892323 3.408050 9 H 2.154541 1.089466 2.163282 3.418482 3.887554 10 C 3.793904 2.506158 1.500090 2.531750 3.814815 11 C 4.288564 3.783514 2.496395 1.485135 2.515001 12 H 3.407894 3.886433 3.419250 2.163402 1.088349 13 H 2.160222 3.407081 3.892772 3.412815 2.156278 14 H 4.828643 4.586393 3.428342 2.165939 2.648413 15 S 5.122945 4.312669 3.015478 2.690714 3.863409 16 O 4.975564 4.366891 3.361955 3.031922 3.858062 17 O 4.850855 3.690965 2.481398 2.944166 4.315065 18 H 4.820607 4.213635 2.906900 2.153290 3.192024 19 H 4.046660 2.666654 2.179305 3.428415 4.586363 6 7 8 9 10 6 C 0.000000 7 H 4.809010 0.000000 8 H 2.160442 5.168094 0.000000 9 H 3.406306 3.224770 2.479792 0.000000 10 C 4.303529 1.110788 4.662132 2.707059 0.000000 11 C 3.792663 3.218994 5.376863 4.657483 2.906409 12 H 2.155522 5.105200 4.305335 4.975793 4.692451 13 H 1.089169 5.877476 2.487545 4.304053 5.392676 14 H 4.036258 4.312183 5.897206 5.545621 3.993780 15 S 4.938679 3.346261 6.152220 4.927299 2.741759 16 O 4.758684 4.327447 5.917326 4.990942 3.444503 17 O 5.100461 2.025480 5.791090 3.992776 1.435341 18 H 4.409515 2.934921 5.890946 4.999616 3.021074 19 H 4.829932 1.811575 4.733968 2.438484 1.110198 11 12 13 14 15 11 C 0.000000 12 H 2.732302 0.000000 13 H 4.668963 2.481208 0.000000 14 H 1.103707 2.408791 4.722617 0.000000 15 S 1.838143 4.209223 5.879457 2.442804 0.000000 16 O 2.657830 4.175907 5.592232 2.960116 1.458340 17 O 2.645354 4.980004 6.161594 3.632379 1.672672 18 H 1.105461 3.394702 5.288911 1.768826 2.429131 19 H 3.936818 5.539518 5.897312 4.996810 3.472039 16 17 18 19 16 O 0.000000 17 O 2.614128 0.000000 18 H 3.578815 2.833681 0.000000 19 H 3.912782 2.010520 4.123605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9558954 0.7945135 0.6640292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7079492878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770768368706E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-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 -0.000061970 0.000042991 0.000093800 2 6 -0.000042682 -0.000062040 -0.000047042 3 6 0.000023702 -0.000042883 -0.000113691 4 6 -0.000035316 -0.000065075 -0.000073434 5 6 -0.000074936 0.000036932 0.000058545 6 6 -0.000106591 0.000055631 0.000158438 7 1 0.000001589 -0.000058867 -0.000186735 8 1 -0.000001676 0.000007022 0.000015316 9 1 -0.000002446 -0.000009870 -0.000006697 10 6 0.000109038 0.000001095 -0.000249181 11 6 -0.000024210 -0.000122977 -0.000101273 12 1 -0.000006557 0.000008113 0.000008115 13 1 0.000001015 0.000021599 0.000023887 14 1 -0.000003475 0.000001924 -0.000024166 15 16 0.000126672 -0.000020335 0.000088277 16 8 0.000181449 0.000269668 -0.000061184 17 8 -0.000131641 0.000101428 0.000363171 18 1 -0.000006540 -0.000028862 -0.000016196 19 1 0.000054577 -0.000135495 0.000070050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363171 RMS 0.000099084 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177183703 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41620 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001229 0.176697 -0.542117 2 6 0 -1.966000 1.112817 -0.550106 3 6 0 -0.729803 0.808160 0.038456 4 6 0 -0.533983 -0.453813 0.632133 5 6 0 -1.577176 -1.393662 0.629689 6 6 0 -2.805296 -1.077398 0.047663 7 1 0 0.355455 2.422444 0.982504 8 1 0 -3.957889 0.419111 -1.001052 9 1 0 -2.119761 2.083050 -1.021279 10 6 0 0.356781 1.842669 0.034815 11 6 0 0.791187 -0.786648 1.214361 12 1 0 -1.425146 -2.374478 1.076275 13 1 0 -3.610949 -1.810309 0.046873 14 1 0 0.895573 -1.859894 1.450194 15 16 0 2.079251 -0.289876 0.001777 16 8 0 1.793859 -1.002478 -1.238313 17 8 0 1.694860 1.335850 -0.075090 18 1 0 0.967727 -0.241032 2.159657 19 1 0 0.268999 2.541683 -0.823413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395738 0.000000 3 C 2.428000 1.402642 0.000000 4 C 2.804230 2.429545 1.408323 0.000000 5 C 2.422206 2.797416 2.432204 1.404127 0.000000 6 C 1.399637 2.420494 2.804119 2.426794 1.395370 7 H 4.316847 3.074600 2.162157 3.030959 4.292109 8 H 1.088387 2.156897 3.413572 3.892611 3.407823 9 H 2.154243 1.089494 2.163415 3.418206 3.886852 10 C 3.792696 2.504022 1.500296 2.534577 3.816792 11 C 4.289017 3.784626 2.497915 1.485209 2.513851 12 H 3.407598 3.885727 3.419029 2.163421 1.088372 13 H 2.160293 3.406892 3.893257 3.413258 2.156271 14 H 4.827222 4.585500 3.428318 2.165622 2.646712 15 S 5.130768 4.316964 3.016258 2.693180 3.870668 16 O 4.986784 4.368598 3.358187 3.036191 3.873800 17 O 4.859526 3.698280 2.484017 2.944622 4.318931 18 H 4.819408 4.216928 2.912372 2.152612 3.185262 19 H 4.045575 2.666754 2.178423 3.425842 4.583318 6 7 8 9 10 6 C 0.000000 7 H 4.807616 0.000000 8 H 2.160512 5.152939 0.000000 9 H 3.406028 3.202659 2.479480 0.000000 10 C 4.304148 1.110971 4.660034 2.703031 0.000000 11 C 3.792151 3.246828 5.377326 4.659063 2.914335 12 H 2.155290 5.117597 4.305138 4.975116 4.695129 13 H 1.089145 5.875710 2.487736 4.303817 5.393263 14 H 4.034331 4.341530 5.895640 5.545018 4.000321 15 S 4.947838 3.360056 6.160794 4.930428 2.741485 16 O 4.776147 4.327947 5.929572 4.988387 3.432333 17 O 5.107860 2.023166 5.800982 4.000614 1.435061 18 H 4.404059 2.975680 5.889616 5.005227 3.038095 19 H 4.827817 1.811913 4.733229 2.440424 1.110351 11 12 13 14 15 11 C 0.000000 12 H 2.729909 0.000000 13 H 4.667945 2.481066 0.000000 14 H 1.103798 2.406315 4.720223 0.000000 15 S 1.837458 4.216742 5.890002 2.442122 0.000000 16 O 2.658485 4.195438 5.613933 2.961444 1.458449 17 O 2.642784 4.982631 6.169668 3.630169 1.672318 18 H 1.105644 3.383956 5.281171 1.768971 2.427821 19 H 3.937384 5.536026 5.895018 4.993573 3.460589 16 17 18 19 16 O 0.000000 17 O 2.613554 0.000000 18 H 3.578896 2.830084 0.000000 19 H 3.880518 2.011741 4.138892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613200 0.7922717 0.6623958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6376805762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771260960649E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-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 -0.000049468 0.000039283 0.000081014 2 6 -0.000036936 -0.000052175 -0.000034314 3 6 0.000024556 -0.000025982 -0.000094239 4 6 -0.000029092 -0.000055619 -0.000061217 5 6 -0.000060245 0.000032608 0.000047226 6 6 -0.000085342 0.000046155 0.000132287 7 1 0.000008574 -0.000072549 -0.000195964 8 1 -0.000000421 0.000006162 0.000013485 9 1 -0.000002310 -0.000008170 -0.000004939 10 6 0.000119586 0.000010627 -0.000222456 11 6 -0.000019852 -0.000105700 -0.000085719 12 1 -0.000005055 0.000006981 0.000006460 13 1 0.000002023 0.000018429 0.000019684 14 1 -0.000002827 0.000003833 -0.000021481 15 16 0.000103249 -0.000020828 0.000072203 16 8 0.000148516 0.000238527 -0.000044541 17 8 -0.000165670 0.000107177 0.000318133 18 1 -0.000005775 -0.000026044 -0.000015931 19 1 0.000056489 -0.000142716 0.000090308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318133 RMS 0.000090396 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.218896841 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68189 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005961 0.178502 -0.536581 2 6 0 -1.967525 1.110748 -0.552353 3 6 0 -0.729239 0.804263 0.031583 4 6 0 -0.534911 -0.456442 0.627923 5 6 0 -1.581654 -1.392660 0.633205 6 6 0 -2.811554 -1.074362 0.056381 7 1 0 0.342182 2.440603 0.953058 8 1 0 -3.963976 0.422869 -0.991634 9 1 0 -2.120370 2.080047 -1.025804 10 6 0 0.356719 1.839676 0.018546 11 6 0 0.789871 -0.793996 1.208530 12 1 0 -1.430837 -2.372486 1.082425 13 1 0 -3.619741 -1.804419 0.062144 14 1 0 0.892762 -1.869012 1.437260 15 16 0 2.082229 -0.289972 0.004591 16 8 0 1.800931 -0.991487 -1.242883 17 8 0 1.697920 1.336073 -0.059717 18 1 0 0.964656 -0.255060 2.158186 19 1 0 0.277136 2.519011 -0.856318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395593 0.000000 3 C 2.428548 1.402949 0.000000 4 C 2.804516 2.429304 1.408106 0.000000 5 C 2.421899 2.796693 2.432083 1.404351 0.000000 6 C 1.399666 2.420258 2.804618 2.427259 1.395239 7 H 4.306529 3.060968 2.162099 3.044319 4.300855 8 H 1.088385 2.156840 3.414082 3.892896 3.407595 9 H 2.153946 1.089522 2.163547 3.417933 3.886157 10 C 3.791475 2.501874 1.500519 2.537421 3.818781 11 C 4.289464 3.785762 2.499466 1.485293 2.512674 12 H 3.407306 3.885029 3.418807 2.163441 1.088395 13 H 2.160364 3.406702 3.893733 3.413696 2.156260 14 H 4.825806 4.584624 3.428296 2.165325 2.645024 15 S 5.138289 4.321194 3.017024 2.695493 3.877514 16 O 4.997394 4.370067 3.354213 3.040123 3.888769 17 O 4.867634 3.705260 2.486415 2.944740 4.322236 18 H 4.818251 4.220206 2.917857 2.151967 3.178584 19 H 4.044618 2.667227 2.177503 3.422822 4.579841 6 7 8 9 10 6 C 0.000000 7 H 4.806773 0.000000 8 H 2.160582 5.137711 0.000000 9 H 3.405753 3.179632 2.479171 0.000000 10 C 4.304766 1.111142 4.657919 2.698965 0.000000 11 C 3.791611 3.275412 5.377782 4.660673 2.922313 12 H 2.155057 5.130903 4.304941 4.974448 4.697819 13 H 1.089120 5.874588 2.487922 4.303582 5.393845 14 H 4.032401 4.371541 5.894077 5.544431 4.006802 15 S 4.956518 3.373929 6.169052 4.933613 2.740982 16 O 4.792701 4.327742 5.941185 4.985784 3.419421 17 O 5.114590 2.020823 5.810290 4.008261 1.434769 18 H 4.398705 3.017683 5.888324 5.010779 3.055416 19 H 4.825490 1.812242 4.732774 2.443245 1.110502 11 12 13 14 15 11 C 0.000000 12 H 2.727467 0.000000 13 H 4.666887 2.480922 0.000000 14 H 1.103886 2.403853 4.717818 0.000000 15 S 1.836763 4.223769 5.899943 2.441463 0.000000 16 O 2.659073 4.214088 5.634504 2.962767 1.458576 17 O 2.640113 4.984678 6.176978 3.627918 1.672080 18 H 1.105825 3.373298 5.273576 1.769108 2.426553 19 H 3.937322 5.531965 5.892475 4.989413 3.448175 16 17 18 19 16 O 0.000000 17 O 2.613050 0.000000 18 H 3.578959 2.826389 0.000000 19 H 3.846424 2.013092 4.153960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666747 0.7901742 0.6608584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5745044018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771693168298E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040410 0.000036320 0.000071147 2 6 -0.000031866 -0.000044385 -0.000024989 3 6 0.000025660 -0.000011959 -0.000080093 4 6 -0.000024175 -0.000048391 -0.000052027 5 6 -0.000049659 0.000029162 0.000039113 6 6 -0.000069919 0.000039212 0.000112848 7 1 0.000015082 -0.000086142 -0.000204324 8 1 0.000000442 0.000005482 0.000012051 9 1 -0.000002102 -0.000006832 -0.000003665 10 6 0.000128079 0.000018505 -0.000200936 11 6 -0.000016616 -0.000092765 -0.000074083 12 1 -0.000004016 0.000006075 0.000005275 13 1 0.000002486 0.000015880 0.000016571 14 1 -0.000002343 0.000005255 -0.000019444 15 16 0.000086062 -0.000020631 0.000060271 16 8 0.000124677 0.000215133 -0.000032054 17 8 -0.000194018 0.000112951 0.000280479 18 1 -0.000005220 -0.000023852 -0.000015768 19 1 0.000057852 -0.000149017 0.000109625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280479 RMS 0.000085063 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261397051 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.94758 # 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 -3.010515 0.180357 -0.531036 2 6 0 -1.969059 1.108854 -0.554249 3 6 0 -0.728683 0.800475 0.024961 4 6 0 -0.535770 -0.459001 0.623847 5 6 0 -1.585895 -1.391686 0.636556 6 6 0 -2.817482 -1.071404 0.064769 7 1 0 0.329400 2.459066 0.921891 8 1 0 -3.969847 0.426670 -0.982243 9 1 0 -2.121088 2.077318 -1.029728 10 6 0 0.356909 1.836441 0.001799 11 6 0 0.788626 -0.801298 1.202797 12 1 0 -1.436203 -2.370581 1.088232 13 1 0 -3.628019 -1.798738 0.076704 14 1 0 0.890022 -1.878039 1.424384 15 16 0 2.085107 -0.290089 0.007420 16 8 0 1.807653 -0.980407 -1.247307 17 8 0 1.700543 1.336236 -0.044254 18 1 0 0.961692 -0.269102 2.156769 19 1 0 0.285970 2.494902 -0.889793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 2.429081 1.403252 0.000000 4 C 2.804798 2.429073 1.407891 0.000000 5 C 2.421597 2.795985 2.431960 1.404573 0.000000 6 C 1.399697 2.420027 2.805102 2.427717 1.395108 7 H 4.296341 3.047126 2.162163 3.058180 4.310228 8 H 1.088383 2.156782 3.414577 3.893176 3.407368 9 H 2.153656 1.089548 2.163675 3.417668 3.885475 10 C 3.790260 2.499740 1.500757 2.540250 3.820760 11 C 4.289906 3.786914 2.501040 1.485387 2.511481 12 H 3.407018 3.884346 3.418585 2.163463 1.088419 13 H 2.160434 3.406514 3.894193 3.414127 2.156246 14 H 4.824401 4.583761 3.428269 2.165043 2.643365 15 S 5.145543 4.325364 3.017789 2.697686 3.884017 16 O 5.007510 4.371372 3.350105 3.043800 3.903109 17 O 4.875149 3.711843 2.488568 2.944543 4.325013 18 H 4.817129 4.223468 2.923348 2.151349 3.171978 19 H 4.043840 2.668122 2.176552 3.419343 4.575936 6 7 8 9 10 6 C 0.000000 7 H 4.806427 0.000000 8 H 2.160650 5.122489 0.000000 9 H 3.405486 3.155858 2.478871 0.000000 10 C 4.305378 1.111300 4.655815 2.694910 0.000000 11 C 3.791052 3.304508 5.378231 4.662299 2.930263 12 H 2.154824 5.144951 4.304746 4.973794 4.700491 13 H 1.089095 5.874045 2.488103 4.303352 5.394422 14 H 4.030483 4.401963 5.892526 5.543852 4.013143 15 S 4.964788 3.387716 6.177026 4.936837 2.740224 16 O 4.808502 4.326734 5.952280 4.983174 3.405812 17 O 5.120660 2.018469 5.818974 4.015623 1.434461 18 H 4.393439 3.060657 5.887068 5.016271 3.072941 19 H 4.822981 1.812558 4.732665 2.447016 1.110649 11 12 13 14 15 11 C 0.000000 12 H 2.725002 0.000000 13 H 4.665804 2.480777 0.000000 14 H 1.103971 2.401441 4.715424 0.000000 15 S 1.836063 4.230393 5.909368 2.440820 0.000000 16 O 2.659607 4.232013 5.654132 2.964072 1.458718 17 O 2.637382 4.986200 6.183548 3.625659 1.671972 18 H 1.106005 3.362720 5.266109 1.769238 2.425326 19 H 3.936564 5.527331 5.889718 4.984266 3.434830 16 17 18 19 16 O 0.000000 17 O 2.612593 0.000000 18 H 3.579014 2.822679 0.000000 19 H 3.810657 2.014562 4.168676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719751 0.7882032 0.6594075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5178625676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000322 -0.000240 -0.000568 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772081464427E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034388 0.000034341 0.000064243 2 6 -0.000027834 -0.000038389 -0.000018212 3 6 0.000026752 -0.000000867 -0.000070648 4 6 -0.000020474 -0.000043185 -0.000045614 5 6 -0.000042562 0.000026548 0.000033506 6 6 -0.000059359 0.000034504 0.000099287 7 1 0.000020974 -0.000098944 -0.000211039 8 1 0.000000979 0.000004996 0.000011032 9 1 -0.000001884 -0.000005805 -0.000002754 10 6 0.000134238 0.000024415 -0.000185149 11 6 -0.000014335 -0.000083897 -0.000066071 12 1 -0.000003346 0.000005376 0.000004459 13 1 0.000002586 0.000013944 0.000014393 14 1 -0.000002011 0.000006320 -0.000018051 15 16 0.000074323 -0.000019900 0.000052399 16 8 0.000109144 0.000198710 -0.000022944 17 8 -0.000216448 0.000117917 0.000249930 18 1 -0.000004863 -0.000022320 -0.000015791 19 1 0.000058507 -0.000153765 0.000127022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249930 RMS 0.000082232 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300043426 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 12.21328 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001398 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820393 0.158244 -0.748033 2 6 0 -1.980284 1.183082 -0.479154 3 6 0 -0.806140 1.011827 0.374664 4 6 0 -0.531303 -0.326008 0.904009 5 6 0 -1.469914 -1.393772 0.560414 6 6 0 -2.556515 -1.163183 -0.211556 7 1 0 0.847427 2.051357 1.312963 8 1 0 -3.703134 0.286166 -1.370857 9 1 0 -2.154482 2.181153 -0.882333 10 6 0 0.070537 2.040224 0.556332 11 6 0 0.625230 -0.610612 1.580116 12 1 0 -1.256141 -2.385631 0.957802 13 1 0 -3.260697 -1.957935 -0.458002 14 1 0 0.860385 -1.616264 1.904369 15 16 0 2.028716 -0.270839 -0.276181 16 8 0 1.777850 -1.375549 -1.139451 17 8 0 1.741427 1.136453 -0.437101 18 1 0 1.204964 0.141356 2.102477 19 1 0 -0.007276 2.972681 0.010995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352174 0.000000 3 C 2.458916 1.461830 0.000000 4 C 2.864206 2.507994 1.464767 0.000000 5 C 2.438151 2.825130 2.502400 1.462590 0.000000 6 C 1.450381 2.430763 2.852741 2.459031 1.352706 7 H 4.613511 3.458544 2.166867 2.778489 4.219634 8 H 1.087891 2.137243 3.459191 3.950986 3.396951 9 H 2.133925 1.090433 2.182978 3.480170 3.915385 10 C 3.687912 2.452099 1.363513 2.466200 3.763687 11 C 4.228917 3.774471 2.476740 1.369558 2.458203 12 H 3.439194 3.914708 3.476387 2.184109 1.089679 13 H 2.180871 3.392034 3.941785 3.459458 2.135967 14 H 4.871574 4.646172 3.467587 2.145291 2.699261 15 S 4.890870 4.269328 3.178874 2.819501 3.768459 16 O 4.863082 4.594143 3.830028 3.257215 3.665767 17 O 4.675871 3.722240 2.676676 3.017063 4.208300 18 H 4.932463 4.230344 2.790626 2.160874 3.448122 19 H 4.051026 2.708444 2.148346 3.457372 4.637573 6 7 8 9 10 6 C 0.000000 7 H 4.923844 0.000000 8 H 2.181588 5.570134 0.000000 9 H 3.434553 3.721240 2.495587 0.000000 10 C 4.213416 1.084514 4.585997 2.653362 0.000000 11 C 3.693092 2.684552 5.314809 4.645902 2.895298 12 H 2.133718 4.923210 4.306847 5.004860 4.637828 13 H 1.090063 6.007280 2.462731 4.305324 5.302006 14 H 4.044456 3.715019 5.930603 5.592450 3.976301 15 S 4.671702 3.051789 5.861968 4.886597 3.141426 16 O 4.437658 4.315519 5.732018 5.308434 4.178290 17 O 4.879703 2.167720 5.589108 4.058046 2.143732 18 H 4.604921 2.097443 6.014519 4.935153 2.698738 19 H 4.863489 1.809551 4.773494 2.456633 1.083015 11 12 13 14 15 11 C 0.000000 12 H 2.660362 0.000000 13 H 4.590167 2.491118 0.000000 14 H 1.082485 2.442866 4.762441 0.000000 15 S 2.351820 4.096992 5.554929 2.816019 0.000000 16 O 3.051181 3.824112 5.117666 3.188185 1.424272 17 O 2.892628 4.830760 5.881915 3.719700 1.445304 18 H 1.083701 3.708501 5.559244 1.802001 2.550782 19 H 3.962599 5.582796 5.925849 5.039455 3.840333 16 17 18 19 16 O 0.000000 17 O 2.608597 0.000000 18 H 3.624817 2.779833 0.000000 19 H 4.839143 2.574973 3.722932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486747 0.8073339 0.6867103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6927979986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= 0.012920 0.005901 0.008274 Rot= 0.999984 -0.005553 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553728566064E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-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=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064425 -0.000139821 -0.000079732 2 6 -0.000119323 0.000088226 0.000042100 3 6 -0.000450300 0.000002128 0.000176913 4 6 -0.000339007 0.000115109 0.000090372 5 6 0.000057871 -0.000033596 0.000011828 6 6 -0.000047116 -0.000017107 -0.000108647 7 1 -0.000144504 0.000057180 -0.000115604 8 1 0.000004414 -0.000016369 -0.000018132 9 1 -0.000020105 -0.000000423 -0.000010442 10 6 -0.000898971 0.000840036 0.000974220 11 6 -0.000630221 0.000086691 0.001214484 12 1 0.000002072 -0.000008211 -0.000010254 13 1 0.000004527 -0.000004992 -0.000012683 14 1 -0.000089238 0.000012701 0.000135189 15 16 0.001138024 -0.000557938 -0.001541943 16 8 0.000205549 -0.000366129 -0.000120435 17 8 0.001668761 -0.000093871 -0.000833492 18 1 -0.000071003 -0.000053110 -0.000005952 19 1 -0.000207005 0.000089495 0.000212211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668761 RMS 0.000470499 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 = 0.000001810 at pt 32 Maximum DWI gradient std dev = 0.065125024 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820824 0.157991 -0.749190 2 6 0 -1.983316 1.183418 -0.479310 3 6 0 -0.808746 1.015335 0.377274 4 6 0 -0.532304 -0.325708 0.907196 5 6 0 -1.470570 -1.394544 0.559687 6 6 0 -2.556169 -1.164423 -0.212215 7 1 0 0.847545 2.052904 1.307202 8 1 0 -3.702861 0.283963 -1.373522 9 1 0 -2.157737 2.181289 -0.883006 10 6 0 0.054704 2.048686 0.567893 11 6 0 0.613910 -0.609437 1.594050 12 1 0 -1.255886 -2.386461 0.956606 13 1 0 -3.260036 -1.958994 -0.459929 14 1 0 0.850476 -1.614083 1.919677 15 16 0 2.033829 -0.272060 -0.283449 16 8 0 1.779778 -1.378919 -1.140646 17 8 0 1.757535 1.132607 -0.444412 18 1 0 1.204436 0.143788 2.101639 19 1 0 -0.032178 2.986624 0.033845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351205 0.000000 3 C 2.460165 1.463421 0.000000 4 C 2.866165 2.511034 1.468208 0.000000 5 C 2.438587 2.826359 2.505753 1.464075 0.000000 6 C 1.451607 2.431431 2.855228 2.460194 1.351781 7 H 4.612631 3.458526 2.164397 2.778809 4.221058 8 H 1.087956 2.136696 3.460649 3.952949 3.396734 9 H 2.133384 1.090477 2.183467 3.483086 3.916649 10 C 3.684846 2.449254 1.360035 2.469302 3.765947 11 C 4.228134 3.776074 2.478786 1.366045 2.455882 12 H 3.439914 3.915998 3.479623 2.184654 1.089740 13 H 2.181331 3.391923 3.944156 3.460806 2.135512 14 H 4.872529 4.648820 3.470716 2.144087 2.699079 15 S 4.895867 4.277175 3.189698 2.829409 3.775137 16 O 4.866299 4.600414 3.838879 3.263225 3.668261 17 O 4.690856 3.741358 2.697169 3.032637 4.220825 18 H 4.932559 4.231299 2.790329 2.159488 3.449600 19 H 4.048562 2.705886 2.146388 3.461851 4.641133 6 7 8 9 10 6 C 0.000000 7 H 4.923930 0.000000 8 H 2.182053 5.569706 0.000000 9 H 3.435476 3.720916 2.495568 0.000000 10 C 4.212991 1.084063 4.582863 2.649073 0.000000 11 C 3.690529 2.687922 5.314053 4.648224 2.903675 12 H 2.133133 4.924967 4.306779 5.006181 4.641042 13 H 1.090016 6.007520 2.462032 4.305346 5.301454 14 H 4.043809 3.717785 5.931325 5.595465 3.984526 15 S 4.676480 3.056614 5.865751 4.893630 3.166635 16 O 4.439418 4.317224 5.733998 5.314648 4.200412 17 O 4.892678 2.177884 5.603514 4.076942 2.182567 18 H 4.605159 2.098386 6.014811 4.935963 2.702387 19 H 4.864387 1.807535 4.770636 2.450955 1.082813 11 12 13 14 15 11 C 0.000000 12 H 2.657120 0.000000 13 H 4.587766 2.491168 0.000000 14 H 1.082271 2.441482 4.762122 0.000000 15 S 2.378023 4.102518 5.558948 2.838154 0.000000 16 O 3.070816 3.824770 5.118553 3.206943 1.422838 17 O 2.915119 4.840186 5.893577 3.735770 1.440602 18 H 1.083381 3.710316 5.560111 1.802361 2.559192 19 H 3.972823 5.587396 5.926383 5.049945 3.871444 16 17 18 19 16 O 0.000000 17 O 2.606338 0.000000 18 H 3.627956 2.786764 0.000000 19 H 4.870378 2.620913 3.726487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395435 0.8037158 0.6844000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3006357033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000390 0.000182 0.000269 Rot= 1.000000 -0.000030 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585534892821E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084464 -0.000132736 -0.000138990 2 6 -0.000307082 0.000087108 0.000049232 3 6 -0.000535347 0.000215364 0.000316780 4 6 -0.000349360 0.000140667 0.000272135 5 6 -0.000001110 -0.000061881 -0.000033383 6 6 -0.000011101 -0.000095502 -0.000142239 7 1 -0.000113271 0.000059600 -0.000098852 8 1 0.000005740 -0.000025012 -0.000029020 9 1 -0.000035944 0.000000178 -0.000007961 10 6 -0.001669458 0.001157613 0.001453150 11 6 -0.001199050 0.000187219 0.001789361 12 1 0.000003593 -0.000008986 -0.000014385 13 1 0.000008900 -0.000011060 -0.000022853 14 1 -0.000126708 0.000025298 0.000192549 15 16 0.001777528 -0.000647246 -0.002453808 16 8 0.000330195 -0.000595198 -0.000203656 17 8 0.002660506 -0.000388315 -0.001231981 18 1 -0.000063924 -0.000023087 0.000004579 19 1 -0.000289641 0.000115975 0.000299344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660506 RMS 0.000735946 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 = 0.000001785 at pt 14 Maximum DWI gradient std dev = 0.039255301 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821367 0.157549 -0.750396 2 6 0 -1.986573 1.183782 -0.479140 3 6 0 -0.811810 1.018664 0.380047 4 6 0 -0.533739 -0.325112 0.910337 5 6 0 -1.471212 -1.395144 0.559029 6 6 0 -2.555836 -1.165666 -0.213095 7 1 0 0.846411 2.055165 1.302668 8 1 0 -3.702528 0.281632 -1.376445 9 1 0 -2.161386 2.181436 -0.883300 10 6 0 0.039400 2.056813 0.579373 11 6 0 0.602740 -0.607768 1.607873 12 1 0 -1.255489 -2.387131 0.955353 13 1 0 -3.259075 -1.960282 -0.462245 14 1 0 0.839810 -1.611314 1.935868 15 16 0 2.039159 -0.273498 -0.290888 16 8 0 1.781787 -1.382606 -1.141953 17 8 0 1.773752 1.129229 -0.451528 18 1 0 1.202822 0.146469 2.101936 19 1 0 -0.057445 3.000293 0.057299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350413 0.000000 3 C 2.461248 1.464764 0.000000 4 C 2.867793 2.513589 1.471144 0.000000 5 C 2.438927 2.827411 2.508648 1.465348 0.000000 6 C 1.452617 2.432025 2.857401 2.461200 1.351016 7 H 4.611790 3.458315 2.162235 2.779290 4.222441 8 H 1.088016 2.136243 3.461897 3.954584 3.396529 9 H 2.132922 1.090513 2.183905 3.485563 3.917726 10 C 3.682319 2.446875 1.357219 2.472163 3.768073 11 C 4.227488 3.777541 2.480684 1.363098 2.453836 12 H 3.440487 3.917100 3.482423 2.185149 1.089793 13 H 2.181703 3.391856 3.946224 3.461968 2.135143 14 H 4.873305 4.651157 3.473501 2.143051 2.698747 15 S 4.901190 4.285513 3.201228 2.839967 3.781952 16 O 4.869745 4.607191 3.848289 3.269839 3.670900 17 O 4.706230 3.760822 2.718248 3.048654 4.233613 18 H 4.932547 4.232046 2.790048 2.158226 3.450738 19 H 4.046335 2.703518 2.144781 3.465955 4.644388 6 7 8 9 10 6 C 0.000000 7 H 4.924080 0.000000 8 H 2.182420 5.569193 0.000000 9 H 3.436256 3.720382 2.495509 0.000000 10 C 4.212793 1.083709 4.580231 2.645449 0.000000 11 C 3.688329 2.691420 5.313429 4.650376 2.911213 12 H 2.132639 4.926724 4.306690 5.007305 4.644001 13 H 1.089971 6.007807 2.461421 4.305350 5.301128 14 H 4.043149 3.720760 5.931905 5.598200 3.991979 15 S 4.681452 3.063453 5.869717 4.901248 3.191668 16 O 4.441263 4.320806 5.736061 5.321458 4.222378 17 O 4.905988 2.189639 5.618143 4.096203 2.220618 18 H 4.605277 2.099757 6.014970 4.936661 2.705765 19 H 4.865211 1.805870 4.767952 2.445776 1.082633 11 12 13 14 15 11 C 0.000000 12 H 2.654229 0.000000 13 H 4.585662 2.491213 0.000000 14 H 1.082075 2.439995 4.761678 0.000000 15 S 2.404232 4.107952 5.562903 2.861230 0.000000 16 O 3.090642 3.825286 5.119180 3.226858 1.421503 17 O 2.937611 4.849784 5.905467 3.752663 1.436624 18 H 1.083084 3.711748 5.560751 1.802542 2.569327 19 H 3.982240 5.591614 5.926860 5.059744 3.903164 16 17 18 19 16 O 0.000000 17 O 2.605008 0.000000 18 H 3.632642 2.794987 0.000000 19 H 4.902120 2.667033 3.730030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304167 0.7999912 0.6820087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9007400909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628187051029E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000110049 -0.000149643 -0.000178202 2 6 -0.000443966 0.000089665 0.000093201 3 6 -0.000632274 0.000321853 0.000416013 4 6 -0.000400700 0.000183294 0.000374161 5 6 -0.000034020 -0.000057237 -0.000050685 6 6 0.000008204 -0.000141593 -0.000187867 7 1 -0.000110293 0.000065076 -0.000081656 8 1 0.000006982 -0.000031150 -0.000037629 9 1 -0.000049206 0.000000946 -0.000002175 10 6 -0.002033566 0.001286842 0.001706105 11 6 -0.001495324 0.000303569 0.002088233 12 1 0.000005954 -0.000007828 -0.000017089 13 1 0.000014674 -0.000016850 -0.000032517 14 1 -0.000153356 0.000040155 0.000230104 15 16 0.002193258 -0.000767937 -0.003010076 16 8 0.000411075 -0.000772692 -0.000268445 17 8 0.003226739 -0.000469562 -0.001407354 18 1 -0.000070886 -0.000003294 0.000019026 19 1 -0.000333244 0.000126387 0.000346853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003226739 RMS 0.000888686 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 = 0.000001218 at pt 14 Maximum DWI gradient std dev = 0.022498317 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79696 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822044 0.156922 -0.751657 2 6 0 -1.990137 1.184181 -0.478601 3 6 0 -0.815361 1.021859 0.383018 4 6 0 -0.535615 -0.324207 0.913491 5 6 0 -1.471858 -1.395568 0.558442 6 6 0 -2.555487 -1.166940 -0.214228 7 1 0 0.844067 2.057974 1.299393 8 1 0 -3.702172 0.279159 -1.379614 9 1 0 -2.165562 2.181631 -0.883074 10 6 0 0.024621 2.064542 0.590719 11 6 0 0.591718 -0.605530 1.621519 12 1 0 -1.254954 -2.387623 0.954074 13 1 0 -3.257753 -1.961839 -0.465028 14 1 0 0.828575 -1.607864 1.952751 15 16 0 2.044701 -0.275144 -0.298517 16 8 0 1.783886 -1.386602 -1.143381 17 8 0 1.790143 1.126264 -0.458351 18 1 0 1.200161 0.149573 2.103240 19 1 0 -0.082605 3.013417 0.080919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349774 0.000000 3 C 2.462190 1.465890 0.000000 4 C 2.869140 2.515708 1.473619 0.000000 5 C 2.439178 2.828281 2.511118 1.466433 0.000000 6 C 1.453442 2.432547 2.859298 2.462080 1.350386 7 H 4.610984 3.457960 2.160319 2.779789 4.223679 8 H 1.088071 2.135873 3.462969 3.955941 3.396333 9 H 2.132530 1.090541 2.184285 3.487635 3.918615 10 C 3.680284 2.444940 1.354953 2.474706 3.769993 11 C 4.226946 3.778828 2.482368 1.360634 2.452068 12 H 3.440930 3.918014 3.484812 2.185585 1.089837 13 H 2.182006 3.391825 3.948027 3.462974 2.134848 14 H 4.873943 4.653184 3.475922 2.142160 2.698362 15 S 4.906855 4.294412 3.213512 2.851210 3.788920 16 O 4.873449 4.614553 3.858324 3.277116 3.673711 17 O 4.722067 3.780777 2.739973 3.065121 4.246663 18 H 4.932406 4.232531 2.789691 2.157055 3.451600 19 H 4.044412 2.701452 2.143478 3.469601 4.647278 6 7 8 9 10 6 C 0.000000 7 H 4.924235 0.000000 8 H 2.182708 5.568622 0.000000 9 H 3.436907 3.719719 2.495421 0.000000 10 C 4.212763 1.083399 4.578078 2.642475 0.000000 11 C 3.686469 2.694754 5.312906 4.652294 2.917779 12 H 2.132225 4.928333 4.306589 5.008233 4.646624 13 H 1.089927 6.008078 2.460904 4.305344 5.300974 14 H 4.042536 3.723639 5.932385 5.600628 3.998505 15 S 4.686591 3.072178 5.873889 4.909558 3.216457 16 O 4.443167 4.326142 5.738240 5.328994 4.244115 17 O 4.919642 2.202908 5.633102 4.116040 2.257871 18 H 4.605297 2.101183 6.014976 4.937147 2.708638 19 H 4.865968 1.804514 4.765563 2.441282 1.082477 11 12 13 14 15 11 C 0.000000 12 H 2.651704 0.000000 13 H 4.583850 2.491254 0.000000 14 H 1.081892 2.438539 4.761201 0.000000 15 S 2.430401 4.113304 5.566748 2.885014 0.000000 16 O 3.110628 3.825690 5.119490 3.247709 1.420267 17 O 2.959930 4.859522 5.917573 3.770077 1.433280 18 H 1.082792 3.712887 5.561210 1.802583 2.581098 19 H 3.990606 5.595358 5.927292 5.068554 3.934976 16 17 18 19 16 O 0.000000 17 O 2.604573 0.000000 18 H 3.638835 2.804238 0.000000 19 H 4.933848 2.712810 3.733212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213580 0.7961584 0.6795351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4948429883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000454 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676315400108E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.65D-08 Max=9.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133781 -0.000166959 -0.000200901 2 6 -0.000547178 0.000091111 0.000148612 3 6 -0.000711798 0.000375784 0.000483093 4 6 -0.000451920 0.000226455 0.000434934 5 6 -0.000054670 -0.000037949 -0.000054533 6 6 0.000025817 -0.000170948 -0.000232534 7 1 -0.000110126 0.000068521 -0.000058483 8 1 0.000007450 -0.000034876 -0.000043002 9 1 -0.000060281 0.000001998 0.000005923 10 6 -0.002164040 0.001290876 0.001794651 11 6 -0.001623550 0.000415225 0.002183796 12 1 0.000008186 -0.000005417 -0.000018099 13 1 0.000020915 -0.000021767 -0.000041128 14 1 -0.000167179 0.000053593 0.000247781 15 16 0.002424082 -0.000856938 -0.003294699 16 8 0.000459127 -0.000884273 -0.000314523 17 8 0.003502752 -0.000480806 -0.001437118 18 1 -0.000078541 0.000013789 0.000033637 19 1 -0.000345263 0.000122581 0.000362594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502752 RMS 0.000959707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000835 at pt 33 Maximum DWI gradient std dev = 0.015827327 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06263 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822863 0.156135 -0.752966 2 6 0 -1.994054 1.184622 -0.477688 3 6 0 -0.819399 1.024968 0.386202 4 6 0 -0.537913 -0.323002 0.916708 5 6 0 -1.472512 -1.395822 0.557925 6 6 0 -2.555088 -1.168264 -0.215629 7 1 0 0.840629 2.061172 1.297338 8 1 0 -3.701834 0.276548 -1.382978 9 1 0 -2.170339 2.181908 -0.882249 10 6 0 0.010313 2.071858 0.601898 11 6 0 0.580851 -0.602711 1.634912 12 1 0 -1.254289 -2.387932 0.952800 13 1 0 -3.256027 -1.963676 -0.468324 14 1 0 0.817003 -1.603732 1.970033 15 16 0 2.050435 -0.276981 -0.306298 16 8 0 1.786077 -1.390847 -1.144937 17 8 0 1.806732 1.123593 -0.464865 18 1 0 1.196562 0.153182 2.105399 19 1 0 -0.107296 3.025823 0.104331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349255 0.000000 3 C 2.463015 1.466836 0.000000 4 C 2.870258 2.517462 1.475701 0.000000 5 C 2.439355 2.828991 2.513219 1.467359 0.000000 6 C 1.454120 2.433004 2.860958 2.462854 1.349866 7 H 4.610216 3.457526 2.158607 2.780206 4.224709 8 H 1.088119 2.135571 3.463894 3.957071 3.396145 9 H 2.132196 1.090562 2.184609 3.489360 3.919339 10 C 3.678661 2.443395 1.353118 2.476896 3.771672 11 C 4.226473 3.779916 2.483810 1.358560 2.450556 12 H 3.441269 3.918761 3.486839 2.185963 1.089876 13 H 2.182258 3.391820 3.949603 3.463852 2.134612 14 H 4.874472 4.654921 3.477987 2.141392 2.697991 15 S 4.912854 4.303899 3.226542 2.863111 3.796029 16 O 4.877409 4.622516 3.868986 3.285058 3.676706 17 O 4.738368 3.801298 2.762356 3.082003 4.259929 18 H 4.932143 4.232757 2.789220 2.155955 3.452252 19 H 4.042818 2.699745 2.142420 3.472754 4.649786 6 7 8 9 10 6 C 0.000000 7 H 4.924350 0.000000 8 H 2.182936 5.568030 0.000000 9 H 3.437450 3.719020 2.495317 0.000000 10 C 4.212841 1.083132 4.576343 2.640085 0.000000 11 C 3.684897 2.697724 5.312452 4.653949 2.923346 12 H 2.131875 4.929697 4.306481 5.008990 4.648879 13 H 1.089886 6.008291 2.460475 4.305336 5.300933 14 H 4.041998 3.726204 5.932792 5.602749 4.004061 15 S 4.691849 3.082570 5.878285 4.918616 3.240981 16 O 4.445095 4.333014 5.740561 5.337304 4.265571 17 O 4.933579 2.217605 5.648427 4.136585 2.294409 18 H 4.605243 2.102398 6.014838 4.937387 2.710908 19 H 4.866665 1.803436 4.763539 2.437556 1.082337 11 12 13 14 15 11 C 0.000000 12 H 2.649534 0.000000 13 H 4.582298 2.491293 0.000000 14 H 1.081720 2.437208 4.760748 0.000000 15 S 2.456434 4.118573 5.570434 2.909176 0.000000 16 O 3.130701 3.826030 5.119449 3.269169 1.419119 17 O 2.981941 4.869336 5.929821 3.787690 1.430434 18 H 1.082512 3.713814 5.561536 1.802536 2.594305 19 H 3.997810 5.598592 5.927693 5.076215 3.966476 16 17 18 19 16 O 0.000000 17 O 2.604867 0.000000 18 H 3.646401 2.814296 0.000000 19 H 4.965129 2.757892 3.735825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124341 0.7922276 0.6769855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0853989708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726318178681E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154441 -0.000180075 -0.000210391 2 6 -0.000623969 0.000092669 0.000204458 3 6 -0.000772110 0.000397550 0.000525250 4 6 -0.000495922 0.000264400 0.000469457 5 6 -0.000066779 -0.000013823 -0.000050525 6 6 0.000044023 -0.000188977 -0.000272604 7 1 -0.000110614 0.000069252 -0.000034638 8 1 0.000007064 -0.000036745 -0.000045408 9 1 -0.000069499 0.000003316 0.000014985 10 6 -0.002151078 0.001222772 0.001775635 11 6 -0.001640152 0.000510610 0.002146039 12 1 0.000010003 -0.000002577 -0.000017803 13 1 0.000027106 -0.000025622 -0.000048502 14 1 -0.000170089 0.000064480 0.000249658 15 16 0.002519363 -0.000914778 -0.003380082 16 8 0.000482962 -0.000937340 -0.000346443 17 8 0.003584193 -0.000464493 -0.001379544 18 1 -0.000084697 0.000028134 0.000045538 19 1 -0.000335364 0.000111249 0.000354920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584193 RMS 0.000975585 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= -0.0002740967 Current lowest Hessian eigenvalue = 0.0000129355 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 67 Maximum DWI gradient std dev = 0.012420532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32831 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823832 0.155206 -0.754311 2 6 0 -1.998364 1.185118 -0.476396 3 6 0 -0.823929 1.028031 0.389610 4 6 0 -0.540621 -0.321504 0.920030 5 6 0 -1.473177 -1.395916 0.557476 6 6 0 -2.554605 -1.169649 -0.217308 7 1 0 0.836197 2.064641 1.296445 8 1 0 -3.701558 0.273804 -1.386476 9 1 0 -2.175792 2.182298 -0.880759 10 6 0 -0.003570 2.078770 0.612870 11 6 0 0.570152 -0.599317 1.647987 12 1 0 -1.253504 -2.388058 0.951557 13 1 0 -3.253856 -1.965798 -0.472176 14 1 0 0.805314 -1.598940 1.987428 15 16 0 2.056347 -0.278999 -0.314187 16 8 0 1.788361 -1.395277 -1.146634 17 8 0 1.823544 1.121115 -0.471065 18 1 0 1.192128 0.157351 2.108273 19 1 0 -0.131236 3.037413 0.127198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348835 0.000000 3 C 2.463736 1.467631 0.000000 4 C 2.871188 2.518914 1.477449 0.000000 5 C 2.439474 2.829567 2.515000 1.468151 0.000000 6 C 1.454681 2.433405 2.862410 2.463538 1.349435 7 H 4.609486 3.457060 2.157064 2.780468 4.225487 8 H 1.088163 2.135324 3.464692 3.958014 3.395967 9 H 2.131912 1.090577 2.184881 3.490795 3.919924 10 C 3.677385 2.442195 1.351623 2.478726 3.773096 11 C 4.226046 3.780804 2.485002 1.356804 2.449281 12 H 3.441527 3.919369 3.488551 2.186285 1.089909 13 H 2.182471 3.391836 3.950979 3.464619 2.134424 14 H 4.874922 4.656395 3.479717 2.140730 2.697685 15 S 4.919187 4.314005 3.240316 2.875647 3.803268 16 O 4.881623 4.631085 3.880274 3.293668 3.679895 17 O 4.755136 3.822448 2.785415 3.099286 4.273373 18 H 4.931767 4.232736 2.788614 2.154911 3.452747 19 H 4.041566 2.698423 2.141564 3.475414 4.651920 6 7 8 9 10 6 C 0.000000 7 H 4.924390 0.000000 8 H 2.183119 5.567439 0.000000 9 H 3.437909 3.718352 2.495207 0.000000 10 C 4.212980 1.082905 4.574975 2.638218 0.000000 11 C 3.683573 2.700191 5.312043 4.655335 2.927929 12 H 2.131580 4.930753 4.306376 5.009606 4.650763 13 H 1.089846 6.008410 2.460122 4.305330 5.300963 14 H 4.041560 3.728302 5.933152 5.604574 4.008647 15 S 4.697182 3.094438 5.882930 4.928488 3.265237 16 O 4.447011 4.341230 5.743045 5.346423 4.286709 17 O 4.947745 2.233648 5.664156 4.157962 2.330314 18 H 4.605134 2.103213 6.014564 4.937368 2.712521 19 H 4.867317 1.802596 4.761926 2.434627 1.082208 11 12 13 14 15 11 C 0.000000 12 H 2.647703 0.000000 13 H 4.580982 2.491331 0.000000 14 H 1.081558 2.436076 4.760368 0.000000 15 S 2.482238 4.123755 5.573913 2.933387 0.000000 16 O 3.150792 3.826351 5.119018 3.290928 1.418048 17 O 3.003541 4.879178 5.942140 3.805218 1.427981 18 H 1.082249 3.714594 5.561767 1.802438 2.608752 19 H 4.003817 5.601321 5.928080 5.082652 3.997366 16 17 18 19 16 O 0.000000 17 O 2.605736 0.000000 18 H 3.655211 2.824980 0.000000 19 H 4.995623 2.802014 3.737741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6036947 0.7882077 0.6743635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6742135462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775853855134E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-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 -0.000171408 -0.000187212 -0.000209303 2 6 -0.000679425 0.000094441 0.000254586 3 6 -0.000813011 0.000400251 0.000548030 4 6 -0.000529186 0.000294052 0.000486600 5 6 -0.000072923 0.000009673 -0.000042559 6 6 0.000063032 -0.000198979 -0.000305727 7 1 -0.000109995 0.000067573 -0.000012966 8 1 0.000005942 -0.000037207 -0.000045336 9 1 -0.000076968 0.000004728 0.000023981 10 6 -0.002055112 0.001118298 0.001687998 11 6 -0.001585593 0.000583509 0.002025486 12 1 0.000011350 0.000000208 -0.000016657 13 1 0.000032901 -0.000028339 -0.000054513 14 1 -0.000164622 0.000072178 0.000239917 15 16 0.002519152 -0.000945857 -0.003321855 16 8 0.000488673 -0.000942368 -0.000368648 17 8 0.003537616 -0.000441818 -0.001274385 18 1 -0.000088412 0.000039723 0.000053907 19 1 -0.000312011 0.000097147 0.000331446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537616 RMS 0.000955284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.010531867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59400 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824962 0.154154 -0.755675 2 6 0 -2.003104 1.185680 -0.474720 3 6 0 -0.828951 1.031084 0.393247 4 6 0 -0.543729 -0.319724 0.923488 5 6 0 -1.473853 -1.395863 0.557095 6 6 0 -2.554009 -1.171105 -0.219275 7 1 0 0.830868 2.068298 1.296619 8 1 0 -3.701386 0.270934 -1.390048 9 1 0 -2.181984 2.182826 -0.878555 10 6 0 -0.017076 2.085301 0.623588 11 6 0 0.559639 -0.595372 1.660686 12 1 0 -1.252601 -2.388009 0.950361 13 1 0 -3.251203 -1.968208 -0.476622 14 1 0 0.793710 -1.593532 2.004672 15 16 0 2.062428 -0.281198 -0.322131 16 8 0 1.790734 -1.399827 -1.148493 17 8 0 1.840594 1.118745 -0.476955 18 1 0 1.186952 0.162104 2.111739 19 1 0 -0.154237 3.048153 0.149233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348492 0.000000 3 C 2.464363 1.468299 0.000000 4 C 2.871963 2.520120 1.478915 0.000000 5 C 2.439552 2.830038 2.516509 1.468826 0.000000 6 C 1.455147 2.433759 2.863677 2.464139 1.349075 7 H 4.608790 3.456596 2.155665 2.780538 4.225997 8 H 1.088203 2.135122 3.465378 3.958803 3.395804 9 H 2.131673 1.090587 2.185106 3.491990 3.920403 10 C 3.676400 2.441292 1.350397 2.480211 3.774272 11 C 4.225649 3.781502 2.485949 1.355309 2.448222 12 H 3.441725 3.919868 3.489993 2.186556 1.089938 13 H 2.182653 3.391868 3.952181 3.465289 2.134274 14 H 4.875316 4.657636 3.481139 2.140161 2.697479 15 S 4.925858 4.324762 3.254831 2.888790 3.810617 16 O 4.886084 4.640261 3.892176 3.302945 3.683283 17 O 4.772372 3.844282 2.809165 3.116958 4.286965 18 H 4.931286 4.232486 2.787868 2.153916 3.453123 19 H 4.040651 2.697486 2.140876 3.477609 4.653710 6 7 8 9 10 6 C 0.000000 7 H 4.924333 0.000000 8 H 2.183268 5.566868 0.000000 9 H 3.438300 3.717765 2.495102 0.000000 10 C 4.213149 1.082714 4.573925 2.636811 0.000000 11 C 3.682462 2.702082 5.311666 4.656461 2.931583 12 H 2.131330 4.931472 4.306279 5.010112 4.652291 13 H 1.089808 6.008417 2.459831 4.305329 5.301036 14 H 4.041238 3.729842 5.933485 5.606125 4.012304 15 S 4.702553 3.107608 5.887856 4.939237 3.289231 16 O 4.448882 4.350610 5.745709 5.356375 4.307501 17 O 4.962091 2.250947 5.680322 4.180274 2.365664 18 H 4.604982 2.103520 6.014166 4.937095 2.713479 19 H 4.867940 1.801955 4.760734 2.432467 1.082085 11 12 13 14 15 11 C 0.000000 12 H 2.646191 0.000000 13 H 4.579878 2.491370 0.000000 14 H 1.081406 2.435191 4.760097 0.000000 15 S 2.507717 4.128839 5.577145 2.957343 0.000000 16 O 3.170840 3.826693 5.118163 3.312707 1.417047 17 O 3.024657 4.889009 5.954467 3.822418 1.425840 18 H 1.082007 3.715278 5.561930 1.802320 2.624252 19 H 4.008663 5.603577 5.928471 5.087877 4.027452 16 17 18 19 16 O 0.000000 17 O 2.607039 0.000000 18 H 3.665146 2.836150 0.000000 19 H 5.025090 2.845010 3.738917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951776 0.7841078 0.6716711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2626340169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823461652953E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184641 -0.000188342 -0.000199860 2 6 -0.000717108 0.000096041 0.000296181 3 6 -0.000835606 0.000391772 0.000555452 4 6 -0.000550469 0.000314467 0.000491053 5 6 -0.000074738 0.000029927 -0.000033431 6 6 0.000081839 -0.000202994 -0.000330521 7 1 -0.000107792 0.000064318 0.000004868 8 1 0.000004298 -0.000036622 -0.000043366 9 1 -0.000082732 0.000006007 0.000032188 10 6 -0.001915232 0.001001064 0.001559057 11 6 -0.001488150 0.000631786 0.001858244 12 1 0.000012295 0.000002679 -0.000015097 13 1 0.000038037 -0.000029915 -0.000059040 14 1 -0.000153413 0.000076539 0.000222462 15 16 0.002454781 -0.000956347 -0.003163275 16 8 0.000480779 -0.000910862 -0.000384694 17 8 0.003409339 -0.000421172 -0.001147902 18 1 -0.000089579 0.000048498 0.000058896 19 1 -0.000281908 0.000083156 0.000298785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409339 RMS 0.000912220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009155539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85968 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826263 0.152997 -0.757035 2 6 0 -2.008301 1.186317 -0.472658 3 6 0 -0.834462 1.034153 0.397113 4 6 0 -0.547221 -0.317673 0.927102 5 6 0 -1.474534 -1.395675 0.556777 6 6 0 -2.553276 -1.172637 -0.221531 7 1 0 0.824739 2.072102 1.297734 8 1 0 -3.701360 0.267947 -1.393630 9 1 0 -2.188969 2.183507 -0.875602 10 6 0 -0.030248 2.091493 0.633998 11 6 0 0.549334 -0.590915 1.672960 12 1 0 -1.251580 -2.387795 0.949216 13 1 0 -3.248040 -1.970903 -0.481682 14 1 0 0.782364 -1.587573 2.021528 15 16 0 2.068672 -0.283582 -0.330067 16 8 0 1.793188 -1.404431 -1.150539 17 8 0 1.857893 1.116407 -0.482544 18 1 0 1.181124 0.167433 2.115695 19 1 0 -0.176206 3.058062 0.170212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348214 0.000000 3 C 2.464906 1.468862 0.000000 4 C 2.872608 2.521125 1.480145 0.000000 5 C 2.439602 2.830429 2.517787 1.469401 0.000000 6 C 1.455538 2.434076 2.864780 2.464666 1.348775 7 H 4.608129 3.456157 2.154392 2.780407 4.226245 8 H 1.088238 2.134957 3.465968 3.959462 3.395656 9 H 2.131472 1.090592 2.185293 3.492989 3.920800 10 C 3.675654 2.440640 1.349386 2.481381 3.775217 11 C 4.225273 3.782028 2.486669 1.354031 2.447355 12 H 3.441880 3.920285 3.491208 2.186782 1.089963 13 H 2.182811 3.391912 3.953227 3.465871 2.134153 14 H 4.875672 4.658674 3.482284 2.139676 2.697389 15 S 4.932878 4.336202 3.270077 2.902505 3.818056 16 O 4.890782 4.650034 3.904672 3.312876 3.686870 17 O 4.790075 3.866839 2.833609 3.135006 4.300676 18 H 4.930713 4.232036 2.786990 2.152965 3.453411 19 H 4.040049 2.696903 2.140325 3.479385 4.655197 6 7 8 9 10 6 C 0.000000 7 H 4.924173 0.000000 8 H 2.183390 5.566326 0.000000 9 H 3.438638 3.717288 2.495006 0.000000 10 C 4.213329 1.082555 4.573145 2.635798 0.000000 11 C 3.681533 2.703387 5.311310 4.657348 2.934395 12 H 2.131120 4.931860 4.306195 5.010535 4.653497 13 H 1.089772 6.008305 2.459592 4.305337 5.301130 14 H 4.041037 3.730804 5.933805 5.607426 4.015110 15 S 4.707930 3.121915 5.893099 4.950923 3.312985 16 O 4.450678 4.360988 5.748565 5.367165 4.327930 17 O 4.976571 2.269395 5.696951 4.203604 2.400529 18 H 4.604797 2.103291 6.013660 4.936591 2.713827 19 H 4.868546 1.801475 4.759943 2.431005 1.081969 11 12 13 14 15 11 C 0.000000 12 H 2.644971 0.000000 13 H 4.578962 2.491410 0.000000 14 H 1.081263 2.434571 4.759954 0.000000 15 S 2.532777 4.133806 5.580095 2.980768 0.000000 16 O 3.190788 3.827086 5.116858 3.334263 1.416110 17 O 3.045238 4.898795 5.966744 3.839094 1.423954 18 H 1.081788 3.715899 5.562044 1.802200 2.640626 19 H 4.012443 5.605411 5.928880 5.091970 4.056642 16 17 18 19 16 O 0.000000 17 O 2.608644 0.000000 18 H 3.676093 2.847704 0.000000 19 H 5.053389 2.886811 3.739383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869114 0.7799368 0.6689088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8516603521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868293076667E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194485 -0.000184331 -0.000183989 2 6 -0.000739714 0.000096919 0.000328315 3 6 -0.000841630 0.000376821 0.000550481 4 6 -0.000559617 0.000325996 0.000485067 5 6 -0.000073137 0.000046027 -0.000025202 6 6 0.000099008 -0.000202235 -0.000346294 7 1 -0.000104057 0.000060339 0.000018192 8 1 0.000002323 -0.000035290 -0.000040042 9 1 -0.000086840 0.000006956 0.000039178 10 6 -0.001756694 0.000885714 0.001408273 11 6 -0.001367598 0.000656277 0.001669575 12 1 0.000012956 0.000004728 -0.000013485 13 1 0.000042311 -0.000030404 -0.000061970 14 1 -0.000138822 0.000077790 0.000200609 15 16 0.002349679 -0.000951766 -0.002938594 16 8 0.000462907 -0.000853591 -0.000396786 17 8 0.003231784 -0.000405215 -0.001016507 18 1 -0.000088490 0.000054547 0.000061060 19 1 -0.000249884 0.000070719 0.000262118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231784 RMS 0.000855872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008088221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12536 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827747 0.151750 -0.758365 2 6 0 -2.013979 1.187035 -0.470208 3 6 0 -0.840450 1.037262 0.401199 4 6 0 -0.551075 -0.315364 0.930872 5 6 0 -1.475212 -1.395363 0.556511 6 6 0 -2.552394 -1.174244 -0.224066 7 1 0 0.817906 2.076045 1.299634 8 1 0 -3.701522 0.264851 -1.397159 9 1 0 -2.196785 2.184351 -0.871879 10 6 0 -0.043133 2.097398 0.644044 11 6 0 0.539257 -0.585999 1.684768 12 1 0 -1.250431 -2.387425 0.948112 13 1 0 -3.244356 -1.973869 -0.487353 14 1 0 0.771413 -1.581144 2.037797 15 16 0 2.075073 -0.286157 -0.337927 16 8 0 1.795712 -1.409023 -1.152801 17 8 0 1.875444 1.114038 -0.487848 18 1 0 1.174728 0.173306 2.120052 19 1 0 -0.197136 3.067202 0.189975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347987 0.000000 3 C 2.465374 1.469337 0.000000 4 C 2.873143 2.521967 1.481179 0.000000 5 C 2.439632 2.830760 2.518870 1.469888 0.000000 6 C 1.455868 2.434361 2.865740 2.465123 1.348523 7 H 4.607500 3.455756 2.153231 2.780096 4.226262 8 H 1.088270 2.134822 3.466474 3.960012 3.395525 9 H 2.131306 1.090594 2.185448 3.493829 3.921136 10 C 3.675102 2.440194 1.348546 2.482277 3.775962 11 C 4.224913 3.782405 2.487191 1.352933 2.446655 12 H 3.442005 3.920638 3.492232 2.186969 1.089984 13 H 2.182949 3.391967 3.954137 3.466376 2.134055 14 H 4.876002 4.659540 3.483189 2.139265 2.697415 15 S 4.940261 4.348349 3.286035 2.916737 3.825557 16 O 4.895709 4.660386 3.917726 3.323430 3.690648 17 O 4.808242 3.890148 2.858738 3.153403 4.314473 18 H 4.930067 4.231424 2.786005 2.152056 3.453631 19 H 4.039719 2.696625 2.139889 3.480798 4.656427 6 7 8 9 10 6 C 0.000000 7 H 4.923917 0.000000 8 H 2.183492 5.565819 0.000000 9 H 3.438935 3.716929 2.494921 0.000000 10 C 4.213507 1.082425 4.572586 2.635109 0.000000 11 C 3.680759 2.704154 5.310972 4.658026 2.936479 12 H 2.130943 4.931952 4.306125 5.010897 4.654425 13 H 1.089740 6.008086 2.459393 4.305352 5.301236 14 H 4.040951 3.731229 5.934119 5.608508 4.017176 15 S 4.713291 3.137208 5.898698 4.963596 3.336526 16 O 4.452381 4.372212 5.751622 5.378781 4.347987 17 O 4.991149 2.288872 5.714064 4.228014 2.434978 18 H 4.604587 2.102575 6.013067 4.935894 2.713654 19 H 4.869141 1.801124 4.759505 2.430135 1.081857 11 12 13 14 15 11 C 0.000000 12 H 2.644009 0.000000 13 H 4.578212 2.491450 0.000000 14 H 1.081128 2.434206 4.759939 0.000000 15 S 2.557329 4.138624 5.582744 3.003429 0.000000 16 O 3.210583 3.827545 5.115091 3.355403 1.415235 17 O 3.065254 4.908495 5.978924 3.855097 1.422278 18 H 1.081592 3.716476 5.562125 1.802089 2.657704 19 H 4.015291 5.606886 5.929311 5.095062 4.084928 16 17 18 19 16 O 0.000000 17 O 2.610432 0.000000 18 H 3.687947 2.859566 0.000000 19 H 5.080461 2.927436 3.739230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789184 0.7757043 0.6660768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4420616813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909919650439E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.70D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201560 -0.000176323 -0.000163340 2 6 -0.000749534 0.000096581 0.000351011 3 6 -0.000833192 0.000358288 0.000535379 4 6 -0.000557120 0.000329611 0.000469915 5 6 -0.000068638 0.000057987 -0.000019376 6 6 0.000113182 -0.000197575 -0.000352901 7 1 -0.000099138 0.000056295 0.000027038 8 1 0.000000166 -0.000033451 -0.000035824 9 1 -0.000089375 0.000007444 0.000044733 10 6 -0.001595399 0.000780323 0.001249591 11 6 -0.001237599 0.000659936 0.001476579 12 1 0.000013487 0.000006337 -0.000012099 13 1 0.000045570 -0.000029904 -0.000063245 14 1 -0.000122771 0.000076446 0.000176961 15 16 0.002220846 -0.000936451 -0.002674973 16 8 0.000438068 -0.000780162 -0.000406034 17 8 0.003027666 -0.000393778 -0.000889682 18 1 -0.000085615 0.000058078 0.000061055 19 1 -0.000219045 0.000060316 0.000225211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027666 RMS 0.000792903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007238068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39105 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829432 0.150428 -0.759632 2 6 0 -2.020149 1.187836 -0.467372 3 6 0 -0.846895 1.040427 0.405484 4 6 0 -0.555256 -0.312814 0.934780 5 6 0 -1.475872 -1.394937 0.556277 6 6 0 -2.551357 -1.175921 -0.226862 7 1 0 0.810463 2.080146 1.302146 8 1 0 -3.701916 0.261660 -1.400566 9 1 0 -2.205458 2.185354 -0.867385 10 6 0 -0.055779 2.103077 0.653675 11 6 0 0.529430 -0.580682 1.696076 12 1 0 -1.249135 -2.386914 0.947020 13 1 0 -3.240160 -1.977088 -0.493602 14 1 0 0.760956 -1.574329 2.053324 15 16 0 2.081628 -0.288933 -0.345644 16 8 0 1.798293 -1.413544 -1.155309 17 8 0 1.893248 1.111587 -0.492878 18 1 0 1.167847 0.179673 2.124737 19 1 0 -0.217091 3.075660 0.208426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347802 0.000000 3 C 2.465775 1.469739 0.000000 4 C 2.873587 2.522676 1.482049 0.000000 5 C 2.439651 2.831045 2.519792 1.470303 0.000000 6 C 1.456150 2.434620 2.866575 2.465520 1.348311 7 H 4.606905 3.455398 2.152174 2.779641 4.226092 8 H 1.088300 2.134711 3.466906 3.960471 3.395412 9 H 2.131168 1.090593 2.185578 3.494540 3.921428 10 C 3.674700 2.439910 1.347845 2.482947 3.776540 11 C 4.224568 3.782660 2.487547 1.351986 2.446096 12 H 3.442107 3.920944 3.493097 2.187123 1.090003 13 H 2.183070 3.392028 3.954930 3.466813 2.133977 14 H 4.876310 4.660259 3.483893 2.138919 2.697542 15 S 4.948023 4.361220 3.302671 2.931418 3.833081 16 O 4.900858 4.671288 3.931293 3.334557 3.694594 17 O 4.826872 3.914223 2.884528 3.172112 4.328320 18 H 4.929369 4.230691 2.784944 2.151192 3.453797 19 H 4.039609 2.696591 2.139546 3.481911 4.657443 6 7 8 9 10 6 C 0.000000 7 H 4.923583 0.000000 8 H 2.183576 5.565348 0.000000 9 H 3.439199 3.716681 2.494848 0.000000 10 C 4.213678 1.082320 4.572202 2.634675 0.000000 11 C 3.680115 2.704471 5.310651 4.658530 2.937964 12 H 2.130794 4.931803 4.306070 5.011213 4.655122 13 H 1.089710 6.007778 2.459226 4.305374 5.301346 14 H 4.040965 3.731207 5.934428 5.609401 4.018630 15 S 4.718624 3.153347 5.904692 4.977290 3.359889 16 O 4.453980 4.384148 5.754890 5.391195 4.367679 17 O 5.005794 2.309250 5.731678 4.253543 2.469077 18 H 4.604360 2.101470 6.012410 4.935053 2.713074 19 H 4.869725 1.800872 4.759354 2.429737 1.081752 11 12 13 14 15 11 C 0.000000 12 H 2.643265 0.000000 13 H 4.577602 2.491491 0.000000 14 H 1.081002 2.434064 4.760039 0.000000 15 S 2.581289 4.143245 5.585085 3.025139 0.000000 16 O 3.230180 3.828061 5.112870 3.375981 1.414421 17 O 3.084686 4.918067 5.990975 3.870320 1.420781 18 H 1.081419 3.717013 5.562180 1.801994 2.675326 19 H 4.017366 5.608061 5.929760 5.097316 4.112370 16 17 18 19 16 O 0.000000 17 O 2.612301 0.000000 18 H 3.700608 2.871685 0.000000 19 H 5.106319 2.966975 3.738589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712174 0.7714202 0.6631749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0344575721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948195020982E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206639 -0.000165481 -0.000139279 2 6 -0.000748599 0.000094729 0.000364740 3 6 -0.000812669 0.000337966 0.000512066 4 6 -0.000544050 0.000326619 0.000446635 5 6 -0.000061498 0.000066235 -0.000016907 6 6 0.000123346 -0.000189708 -0.000350734 7 1 -0.000093464 0.000052567 0.000031950 8 1 -0.000002082 -0.000031297 -0.000031064 9 1 -0.000090449 0.000007403 0.000048785 10 6 -0.001440849 0.000688298 0.001092863 11 6 -0.001107347 0.000646941 0.001290253 12 1 0.000014015 0.000007535 -0.000011142 13 1 0.000047730 -0.000028558 -0.000062896 14 1 -0.000106678 0.000073170 0.000153406 15 16 0.002080146 -0.000913593 -0.002393875 16 8 0.000408858 -0.000698505 -0.000412632 17 8 0.002812810 -0.000385653 -0.000772187 18 1 -0.000081480 0.000059459 0.000059485 19 1 -0.000191100 0.000051873 0.000190535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812810 RMS 0.000727936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006568948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65673 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831337 0.149047 -0.760798 2 6 0 -2.026818 1.188717 -0.464159 3 6 0 -0.853765 1.043659 0.409938 4 6 0 -0.559720 -0.310039 0.938793 5 6 0 -1.476491 -1.394409 0.556046 6 6 0 -2.550172 -1.177660 -0.229885 7 1 0 0.802495 2.084440 1.305094 8 1 0 -3.702588 0.258388 -1.403777 9 1 0 -2.214996 2.186507 -0.862140 10 6 0 -0.068234 2.108591 0.662847 11 6 0 0.519868 -0.575025 1.706859 12 1 0 -1.247658 -2.386275 0.945893 13 1 0 -3.235479 -1.980531 -0.500366 14 1 0 0.751058 -1.567214 2.067998 15 16 0 2.088330 -0.291917 -0.353150 16 8 0 1.800917 -1.417939 -1.158086 17 8 0 1.911300 1.109009 -0.497645 18 1 0 1.160555 0.186471 2.129689 19 1 0 -0.236186 3.083537 0.225532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347649 0.000000 3 C 2.466120 1.470082 0.000000 4 C 2.873955 2.523276 1.482784 0.000000 5 C 2.439661 2.831293 2.520578 1.470654 0.000000 6 C 1.456391 2.434856 2.867304 2.465862 1.348132 7 H 4.606343 3.455082 2.151215 2.779090 4.225784 8 H 1.088327 2.134620 3.467277 3.960854 3.395314 9 H 2.131053 1.090589 2.185688 3.495145 3.921684 10 C 3.674413 2.439746 1.347256 2.483440 3.776983 11 C 4.224239 3.782819 2.487772 1.351168 2.445652 12 H 3.442193 3.921212 3.493830 2.187250 1.090020 13 H 2.183176 3.392095 3.955622 3.467190 2.133912 14 H 4.876597 4.660856 3.484434 2.138629 2.697747 15 S 4.956183 4.374819 3.319938 2.946457 3.840583 16 O 4.906227 4.682707 3.945314 3.346184 3.698676 17 O 4.845966 3.939067 2.910938 3.191080 4.342177 18 H 4.928643 4.229881 2.783846 2.150372 3.453918 19 H 4.039664 2.696735 2.139277 3.482782 4.658283 6 7 8 9 10 6 C 0.000000 7 H 4.923194 0.000000 8 H 2.183648 5.564910 0.000000 9 H 3.439434 3.716527 2.494784 0.000000 10 C 4.213838 1.082236 4.571949 2.634434 0.000000 11 C 3.679579 2.704450 5.310346 4.658895 2.938982 12 H 2.130669 4.931475 4.306028 5.011493 4.655639 13 H 1.089682 6.007405 2.459085 4.305400 5.301454 14 H 4.041058 3.730851 5.934730 5.610135 4.019606 15 S 4.723922 3.170208 5.911124 4.992021 3.383113 16 O 4.455476 4.396677 5.758386 5.404366 4.387019 17 O 5.020486 2.330404 5.749815 4.280208 2.502890 18 H 4.604122 2.100107 6.011715 4.934119 2.712211 19 H 4.870291 1.800696 4.759418 2.429687 1.081652 11 12 13 14 15 11 C 0.000000 12 H 2.642697 0.000000 13 H 4.577109 2.491531 0.000000 14 H 1.080884 2.434101 4.760232 0.000000 15 S 2.604584 4.147610 5.587131 3.045757 0.000000 16 O 3.249539 3.828604 5.110224 3.395895 1.413668 17 O 3.103529 4.927457 6.002883 3.884695 1.419441 18 H 1.081268 3.717511 5.562212 1.801918 2.693346 19 H 4.018833 5.608996 5.930216 5.098904 4.139074 16 17 18 19 16 O 0.000000 17 O 2.614161 0.000000 18 H 3.713982 2.884021 0.000000 19 H 5.131030 3.005568 3.737604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638251 0.7670943 0.6602035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6293900991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983155935762E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 -0.000210515 -0.000152883 -0.000112945 2 6 -0.000738737 0.000091323 0.000370239 3 6 -0.000782588 0.000316925 0.000482267 4 6 -0.000522003 0.000318388 0.000416467 5 6 -0.000051933 0.000071312 -0.000018187 6 6 0.000128946 -0.000179271 -0.000340717 7 1 -0.000087442 0.000049296 0.000033755 8 1 -0.000004384 -0.000028981 -0.000026015 9 1 -0.000090209 0.000006842 0.000051370 10 6 -0.001298080 0.000610046 0.000944757 11 6 -0.000982751 0.000621918 0.001117068 12 1 0.000014639 0.000008379 -0.000010727 13 1 0.000048763 -0.000026544 -0.000061059 14 1 -0.000091468 0.000068654 0.000131189 15 16 0.001935584 -0.000885322 -0.002111723 16 8 0.000377447 -0.000614922 -0.000416319 17 8 0.002598016 -0.000379374 -0.000665756 18 1 -0.000076540 0.000059146 0.000056860 19 1 -0.000166745 0.000045070 0.000159477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598016 RMS 0.000664076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006070508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.92242 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833488 0.147622 -0.761821 2 6 0 -2.033982 1.189671 -0.460588 3 6 0 -0.861023 1.046964 0.414519 4 6 0 -0.564413 -0.307059 0.942858 5 6 0 -1.477043 -1.393789 0.555780 6 6 0 -2.548855 -1.179447 -0.233094 7 1 0 0.794074 2.088969 1.308318 8 1 0 -3.703594 0.255050 -1.406713 9 1 0 -2.225388 2.187791 -0.856182 10 6 0 -0.080548 2.113999 0.671530 11 6 0 0.510586 -0.569083 1.717103 12 1 0 -1.245956 -2.385525 0.944667 13 1 0 -3.230364 -1.984164 -0.507554 14 1 0 0.741756 -1.559874 2.081749 15 16 0 2.095173 -0.295115 -0.360386 16 8 0 1.803570 -1.422166 -1.161152 17 8 0 1.929594 1.106273 -0.502154 18 1 0 1.152917 0.193642 2.134856 19 1 0 -0.254562 3.090934 0.241310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347523 0.000000 3 C 2.466417 1.470377 0.000000 4 C 2.874259 2.523786 1.483408 0.000000 5 C 2.439665 2.831511 2.521252 1.470953 0.000000 6 C 1.456598 2.435070 2.867941 2.466158 1.347979 7 H 4.605813 3.454803 2.150348 2.778489 4.225386 8 H 1.088352 2.134544 3.467596 3.961175 3.395229 9 H 2.130957 1.090584 2.185785 3.495663 3.921909 10 C 3.674210 2.439667 1.346759 2.483801 3.777324 11 C 4.223927 3.782906 2.487900 1.350458 2.445297 12 H 3.442266 3.921449 3.494455 2.187356 1.090034 13 H 2.183271 3.392163 3.956227 3.467516 2.133860 14 H 4.876864 4.661352 3.484848 2.138386 2.698005 15 S 4.964763 4.389140 3.337776 2.961755 3.848009 16 O 4.911823 4.694602 3.959722 3.358224 3.702848 17 O 4.865531 3.964671 2.937916 3.210240 4.355997 18 H 4.927909 4.229034 2.782746 2.149601 3.453999 19 H 4.039829 2.696997 2.139067 3.483466 4.658980 6 7 8 9 10 6 C 0.000000 7 H 4.922770 0.000000 8 H 2.183708 5.564501 0.000000 9 H 3.439645 3.716447 2.494728 0.000000 10 C 4.213985 1.082168 4.571789 2.634329 0.000000 11 C 3.679129 2.704203 5.310060 4.659153 2.939658 12 H 2.130562 4.931030 4.305997 5.011743 4.656017 13 H 1.089657 6.006988 2.458966 4.305430 5.301559 14 H 4.041206 3.730280 5.935019 5.610737 4.020230 15 S 4.729191 3.187678 5.918039 5.007783 3.406236 16 O 4.456883 4.409698 5.762136 5.418238 4.406029 17 O 5.035218 2.352213 5.768503 4.308004 2.536478 18 H 4.603877 2.098618 6.011005 4.933141 2.711186 19 H 4.870831 1.800577 4.759626 2.429879 1.081560 11 12 13 14 15 11 C 0.000000 12 H 2.642264 0.000000 13 H 4.576708 2.491569 0.000000 14 H 1.080774 2.434266 4.760488 0.000000 15 S 2.627154 4.151641 5.588908 3.065189 0.000000 16 O 3.268625 3.829118 5.107203 3.415087 1.412976 17 O 3.121779 4.936604 6.014649 3.898186 1.418239 18 H 1.081137 3.717963 5.562223 1.801859 2.711635 19 H 4.019844 5.609740 5.930668 5.099989 4.165168 16 17 18 19 16 O 0.000000 17 O 2.615944 0.000000 18 H 3.727982 2.896539 0.000000 19 H 5.154695 3.043380 3.736417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567578 0.7627367 0.6571631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2273710941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101495174078E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213858 -0.000139438 -0.000085318 2 6 -0.000721618 0.000086531 0.000368439 3 6 -0.000745442 0.000295867 0.000447674 4 6 -0.000492938 0.000306228 0.000380968 5 6 -0.000040247 0.000073774 -0.000023065 6 6 0.000129891 -0.000166910 -0.000324181 7 1 -0.000081391 0.000046458 0.000033337 8 1 -0.000006721 -0.000026621 -0.000020865 9 1 -0.000088817 0.000005827 0.000052598 10 6 -0.001169169 0.000544195 0.000809370 11 6 -0.000867232 0.000589274 0.000960266 12 1 0.000015420 0.000008936 -0.000010889 13 1 0.000048716 -0.000024060 -0.000057984 14 1 -0.000077666 0.000063516 0.000111016 15 16 0.001792327 -0.000853056 -0.001840561 16 8 0.000345616 -0.000533956 -0.000416617 17 8 0.002390358 -0.000373705 -0.000570363 18 1 -0.000071223 0.000057603 0.000053565 19 1 -0.000146006 0.000039538 0.000132609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390358 RMS 0.000603300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 69 Maximum DWI gradient std dev = 0.005741300 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18811 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835914 0.146165 -0.762655 2 6 0 -2.041629 1.190689 -0.456684 3 6 0 -0.868627 1.050343 0.419176 4 6 0 -0.569279 -0.303894 0.946915 5 6 0 -1.477494 -1.393087 0.555433 6 6 0 -2.547432 -1.181267 -0.236437 7 1 0 0.785261 2.093766 1.311679 8 1 0 -3.704994 0.251663 -1.409286 9 1 0 -2.236607 2.189180 -0.849570 10 6 0 -0.092765 2.119353 0.679707 11 6 0 0.501592 -0.562905 1.726797 12 1 0 -1.243972 -2.384683 0.943260 13 1 0 -3.224880 -1.987950 -0.515058 14 1 0 0.733061 -1.552369 2.094543 15 16 0 2.102148 -0.298530 -0.367305 16 8 0 1.806242 -1.426191 -1.164516 17 8 0 1.948125 1.103353 -0.506401 18 1 0 1.144993 0.201133 2.140190 19 1 0 -0.272369 3.097949 0.255820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466673 1.470633 0.000000 4 C 2.874511 2.524219 1.483939 0.000000 5 C 2.439664 2.831701 2.521832 1.471209 0.000000 6 C 1.456778 2.435266 2.868500 2.466413 1.347848 7 H 4.605314 3.454557 2.149568 2.777877 4.224939 8 H 1.088376 2.134480 3.467872 3.961443 3.395156 9 H 2.130876 1.090578 2.185872 3.496106 3.922107 10 C 3.674064 2.439646 1.346337 2.484067 3.777586 11 C 4.223635 3.782943 2.487960 1.349840 2.445010 12 H 3.442327 3.921656 3.494989 2.187444 1.090048 13 H 2.183356 3.392231 3.956759 3.467799 2.133816 14 H 4.877108 4.661763 3.485165 2.138184 2.698293 15 S 4.973782 4.404163 3.356116 2.977201 3.855300 16 O 4.917662 4.706930 3.974446 3.370577 3.707053 17 O 4.885581 3.991019 2.965400 3.229519 4.369734 18 H 4.927184 4.228183 2.781674 2.148880 3.454045 19 H 4.040060 2.697330 2.138902 3.484007 4.659561 6 7 8 9 10 6 C 0.000000 7 H 4.922331 0.000000 8 H 2.183761 5.564116 0.000000 9 H 3.439833 3.716422 2.494677 0.000000 10 C 4.214119 1.082115 4.571691 2.634317 0.000000 11 C 3.678750 2.703830 5.309793 4.659332 2.940096 12 H 2.130470 4.930520 4.305975 5.011964 4.656295 13 H 1.089634 6.006547 2.458865 4.305461 5.301655 14 H 4.041388 3.729599 5.935291 5.611232 4.020609 15 S 4.734442 3.205661 5.925482 5.024548 3.429291 16 O 4.458227 4.423126 5.766179 5.432745 4.424733 17 O 5.049990 2.374571 5.787774 4.336908 2.569891 18 H 4.603627 2.097116 6.010300 4.932161 2.710096 19 H 4.871336 1.800500 4.759920 2.430223 1.081475 11 12 13 14 15 11 C 0.000000 12 H 2.641931 0.000000 13 H 4.576380 2.491603 0.000000 14 H 1.080673 2.434514 4.760782 0.000000 15 S 2.648950 4.155254 5.590456 3.083376 0.000000 16 O 3.287410 3.829521 5.103876 3.433527 1.412347 17 O 3.139434 4.945442 6.026293 3.910774 1.417162 18 H 1.081024 3.718365 5.562213 1.801816 2.730081 19 H 4.020528 5.610334 5.931100 5.100711 4.190786 16 17 18 19 16 O 0.000000 17 O 2.617602 0.000000 18 H 3.742528 2.909203 0.000000 19 H 5.177433 3.080582 3.735145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500318 0.7583571 0.6540550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8289149780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104379499144E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217087 -0.000125901 -0.000057322 2 6 -0.000698771 0.000080689 0.000360506 3 6 -0.000703576 0.000275225 0.000409929 4 6 -0.000458913 0.000291346 0.000341918 5 6 -0.000026969 0.000074129 -0.000030938 6 6 0.000126552 -0.000153269 -0.000302751 7 1 -0.000075518 0.000043940 0.000031483 8 1 -0.000009085 -0.000024309 -0.000015748 9 1 -0.000086462 0.000004463 0.000052653 10 6 -0.001054284 0.000488659 0.000688710 11 6 -0.000762468 0.000552689 0.000820874 12 1 0.000016357 0.000009277 -0.000011577 13 1 0.000047688 -0.000021305 -0.000053970 14 1 -0.000065477 0.000058245 0.000093179 15 16 0.001653602 -0.000817712 -0.001588507 16 8 0.000314708 -0.000458646 -0.000413125 17 8 0.002194113 -0.000367717 -0.000485141 18 1 -0.000065852 0.000055244 0.000049884 19 1 -0.000128557 0.000034951 0.000109943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194113 RMS 0.000546746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005573002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.45379 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838647 0.144691 -0.763250 2 6 0 -2.049741 1.191758 -0.452481 3 6 0 -0.876532 1.053791 0.423854 4 6 0 -0.574256 -0.300563 0.950896 5 6 0 -1.477809 -1.392315 0.554955 6 6 0 -2.545933 -1.183103 -0.239860 7 1 0 0.776105 2.098856 1.315067 8 1 0 -3.706854 0.248244 -1.411404 9 1 0 -2.248610 2.190645 -0.842379 10 6 0 -0.104924 2.124693 0.687373 11 6 0 0.492892 -0.556529 1.735936 12 1 0 -1.241645 -2.383768 0.941579 13 1 0 -3.219105 -1.991846 -0.522758 14 1 0 0.724974 -1.544743 2.106374 15 16 0 2.109243 -0.302162 -0.373869 16 8 0 1.808923 -1.429991 -1.168177 17 8 0 1.966885 1.100236 -0.510375 18 1 0 1.136829 0.208902 2.145648 19 1 0 -0.289744 3.104666 0.269147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347330 0.000000 3 C 2.466895 1.470856 0.000000 4 C 2.874720 2.524589 1.484392 0.000000 5 C 2.439658 2.831867 2.522332 1.471428 0.000000 6 C 1.456934 2.435443 2.868991 2.466635 1.347735 7 H 4.604845 3.454340 2.148868 2.777285 4.224474 8 H 1.088398 2.134425 3.468111 3.961669 3.395091 9 H 2.130806 1.090571 2.185951 3.496486 3.922280 10 C 3.673956 2.439662 1.345976 2.484267 3.777789 11 C 4.223363 3.782944 2.487974 1.349300 2.444774 12 H 3.442378 3.921838 3.495448 2.187518 1.090060 13 H 2.183433 3.392299 3.957225 3.468043 2.133779 14 H 4.877328 4.662106 3.485409 2.138016 2.698590 15 S 4.983263 4.419856 3.374881 2.992686 3.862395 16 O 4.923769 4.719649 3.989413 3.383138 3.711229 17 O 4.906134 4.018086 2.993320 3.248838 4.383339 18 H 4.926482 4.227353 2.780654 2.148209 3.454061 19 H 4.040322 2.697695 2.138772 3.484439 4.660046 6 7 8 9 10 6 C 0.000000 7 H 4.921889 0.000000 8 H 2.183806 5.563751 0.000000 9 H 3.440002 3.716437 2.494631 0.000000 10 C 4.214238 1.082072 4.571632 2.634366 0.000000 11 C 3.678427 2.703408 5.309545 4.659454 2.940378 12 H 2.130390 4.929983 4.305958 5.012160 4.656498 13 H 1.089613 6.006093 2.458780 4.305491 5.301739 14 H 4.041588 3.728887 5.935542 5.611638 4.020828 15 S 4.739692 3.224073 5.933499 5.042269 3.452302 16 O 4.459541 4.436888 5.770566 5.447819 4.443158 17 O 5.064814 2.397381 5.807672 4.366878 2.603172 18 H 4.603375 2.095689 6.009611 4.931208 2.709017 19 H 4.871801 1.800455 4.760256 2.430655 1.081397 11 12 13 14 15 11 C 0.000000 12 H 2.641671 0.000000 13 H 4.576107 2.491633 0.000000 14 H 1.080580 2.434810 4.761092 0.000000 15 S 2.669938 4.158358 5.591824 3.100293 0.000000 16 O 3.305866 3.829717 5.100326 3.451203 1.411778 17 O 3.156492 4.953900 6.037849 3.922453 1.416199 18 H 1.080927 3.718718 5.562180 1.801788 2.748588 19 H 4.020988 5.610810 5.931502 5.101183 4.216051 16 17 18 19 16 O 0.000000 17 O 2.619104 0.000000 18 H 3.757542 2.921973 0.000000 19 H 5.199368 3.117334 3.733874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436635 0.7539646 0.6508809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4345524495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106992767259E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-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 -0.000220362 -0.000112876 -0.000029817 2 6 -0.000671620 0.000074197 0.000347763 3 6 -0.000659039 0.000255278 0.000370658 4 6 -0.000422005 0.000274724 0.000301161 5 6 -0.000012730 0.000072884 -0.000040910 6 6 0.000119575 -0.000138960 -0.000278123 7 1 -0.000069947 0.000041624 0.000028816 8 1 -0.000011422 -0.000022117 -0.000010803 9 1 -0.000083335 0.000002886 0.000051741 10 6 -0.000952488 0.000441331 0.000583159 11 6 -0.000668883 0.000514880 0.000698503 12 1 0.000017397 0.000009491 -0.000012684 13 1 0.000045839 -0.000018463 -0.000049370 14 1 -0.000054922 0.000053169 0.000077716 15 16 0.001521345 -0.000779995 -0.001360343 16 8 0.000285665 -0.000390608 -0.000405660 17 8 0.002011486 -0.000360896 -0.000408975 18 1 -0.000060648 0.000052398 0.000046014 19 1 -0.000113904 0.000031052 0.000091154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011486 RMS 0.000494941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.71948 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841721 0.143212 -0.763559 2 6 0 -2.058296 1.192867 -0.448016 3 6 0 -0.884693 1.057303 0.428499 4 6 0 -0.579288 -0.297089 0.954735 5 6 0 -1.477957 -1.391483 0.554297 6 6 0 -2.544396 -1.184940 -0.243307 7 1 0 0.766650 2.104248 1.318395 8 1 0 -3.709240 0.244812 -1.412977 9 1 0 -2.261345 2.192158 -0.834688 10 6 0 -0.117055 2.130047 0.694532 11 6 0 0.484489 -0.549984 1.744520 12 1 0 -1.238914 -2.382798 0.939534 13 1 0 -3.213125 -1.995815 -0.530533 14 1 0 0.717482 -1.537025 2.117257 15 16 0 2.116443 -0.306003 -0.380055 16 8 0 1.811610 -1.433556 -1.172125 17 8 0 1.985866 1.096913 -0.514058 18 1 0 1.128468 0.216918 2.151187 19 1 0 -0.306808 3.111155 0.281391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347255 0.000000 3 C 2.467088 1.471054 0.000000 4 C 2.874892 2.524904 1.484781 0.000000 5 C 2.439649 2.832011 2.522765 1.471616 0.000000 6 C 1.457071 2.435604 2.869424 2.466826 1.347636 7 H 4.604404 3.454149 2.148242 2.776728 4.224008 8 H 1.088418 2.134379 3.468320 3.961857 3.395033 9 H 2.130745 1.090563 2.186025 3.496813 3.922430 10 C 3.673874 2.439701 1.345667 2.484422 3.777948 11 C 4.223110 3.782922 2.487960 1.348828 2.444575 12 H 3.442419 3.921997 3.495844 2.187583 1.090071 13 H 2.183502 3.392364 3.957635 3.468254 2.133748 14 H 4.877523 4.662389 3.485600 2.137876 2.698885 15 S 4.993222 4.436177 3.393992 3.008107 3.869236 16 O 4.930174 4.732716 4.004551 3.395804 3.715313 17 O 4.927210 4.045839 3.021605 3.268120 4.396768 18 H 4.925808 4.226558 2.779698 2.147587 3.454050 19 H 4.040593 2.698068 2.138667 3.484790 4.660452 6 7 8 9 10 6 C 0.000000 7 H 4.921453 0.000000 8 H 2.183845 5.563406 0.000000 9 H 3.440152 3.716483 2.494589 0.000000 10 C 4.214341 1.082037 4.571597 2.634455 0.000000 11 C 3.678147 2.702988 5.309317 4.659534 2.940560 12 H 2.130319 4.929442 4.305944 5.012330 4.656647 13 H 1.089594 6.005636 2.458708 4.305521 5.301809 14 H 4.041791 3.728199 5.935770 5.611969 4.020947 15 S 4.744960 3.242835 5.942129 5.060882 3.475282 16 O 4.460863 4.450920 5.775353 5.463390 4.461325 17 O 5.079709 2.420557 5.828238 4.397859 2.636348 18 H 4.603122 2.094390 6.008948 4.930299 2.707994 19 H 4.872221 1.800431 4.760604 2.431131 1.081325 11 12 13 14 15 11 C 0.000000 12 H 2.641463 0.000000 13 H 4.575876 2.491659 0.000000 14 H 1.080494 2.435128 4.761402 0.000000 15 S 2.690096 4.160866 5.593067 3.115938 0.000000 16 O 3.323969 3.829603 5.096639 3.468120 1.411267 17 O 3.172945 4.961907 6.049359 3.933224 1.415338 18 H 1.080845 3.719022 5.562126 1.801770 2.767079 19 H 4.021298 5.611193 5.931867 5.101485 4.241064 16 17 18 19 16 O 0.000000 17 O 2.620438 0.000000 18 H 3.772950 2.934801 0.000000 19 H 5.220613 3.153770 3.732661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376689 0.7495680 0.6476435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0448277298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109359882833E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223551 -0.000100816 -0.000003638 2 6 -0.000641455 0.000067468 0.000331642 3 6 -0.000613554 0.000236187 0.000331324 4 6 -0.000384028 0.000257210 0.000260402 5 6 0.000001686 0.000070507 -0.000051923 6 6 0.000109835 -0.000124518 -0.000251938 7 1 -0.000064718 0.000039411 0.000025756 8 1 -0.000013668 -0.000020094 -0.000006138 9 1 -0.000079639 0.000001222 0.000050112 10 6 -0.000862313 0.000400348 0.000491967 11 6 -0.000586135 0.000477615 0.000591988 12 1 0.000018459 0.000009655 -0.000014070 13 1 0.000043352 -0.000015675 -0.000044499 14 1 -0.000045891 0.000048468 0.000064479 15 16 0.001396701 -0.000740400 -0.001158081 16 8 0.000259025 -0.000330527 -0.000394399 17 8 0.001843187 -0.000353012 -0.000340808 18 1 -0.000055745 0.000049292 0.000042087 19 1 -0.000101548 0.000027658 0.000075740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843187 RMS 0.000447994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.98516 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845167 0.141739 -0.763541 2 6 0 -2.067266 1.194001 -0.443324 3 6 0 -0.893066 1.060871 0.433058 4 6 0 -0.584323 -0.293491 0.958369 5 6 0 -1.477909 -1.390600 0.553413 6 6 0 -2.542857 -1.186763 -0.246728 7 1 0 0.756935 2.109937 1.321596 8 1 0 -3.712212 0.241379 -1.413926 9 1 0 -2.274752 2.193689 -0.826575 10 6 0 -0.129177 2.135432 0.701193 11 6 0 0.476383 -0.543293 1.752549 12 1 0 -1.235723 -2.381790 0.937039 13 1 0 -3.207021 -1.999820 -0.538277 14 1 0 0.710571 -1.529234 2.127215 15 16 0 2.123732 -0.310044 -0.385851 16 8 0 1.814298 -1.436883 -1.176340 17 8 0 2.005058 1.093384 -0.517426 18 1 0 1.119943 0.225157 2.156766 19 1 0 -0.323657 3.117468 0.292652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467256 1.471229 0.000000 4 C 2.875033 2.525173 1.485117 0.000000 5 C 2.439636 2.832135 2.523140 1.471779 0.000000 6 C 1.457191 2.435749 2.869805 2.466992 1.347550 7 H 4.603992 3.453982 2.147683 2.776216 4.223552 8 H 1.088438 2.134340 3.468501 3.962015 3.394980 9 H 2.130692 1.090555 2.186095 3.497091 3.922558 10 C 3.673807 2.439754 1.345401 2.484546 3.778071 11 C 4.222875 3.782882 2.487929 1.348414 2.444405 12 H 3.442452 3.922135 3.496187 2.187639 1.090082 13 H 2.183565 3.392426 3.957993 3.468437 2.133721 14 H 4.877694 4.662624 3.485752 2.137759 2.699169 15 S 5.003671 4.453080 3.413369 3.023370 3.875776 16 O 4.936909 4.746093 4.019795 3.408476 3.719249 17 O 4.948827 4.074240 3.050180 3.287292 4.409981 18 H 4.925165 4.225805 2.778811 2.147015 3.454018 19 H 4.040857 2.698436 2.138582 3.485078 4.660791 6 7 8 9 10 6 C 0.000000 7 H 4.921027 0.000000 8 H 2.183880 5.563081 0.000000 9 H 3.440285 3.716555 2.494551 0.000000 10 C 4.214426 1.082009 4.571576 2.634571 0.000000 11 C 3.677904 2.702603 5.309106 4.659582 2.940684 12 H 2.130257 4.928913 4.305932 5.012477 4.656754 13 H 1.089576 6.005180 2.458649 4.305550 5.301861 14 H 4.041991 3.727565 5.935972 5.612236 4.021007 15 S 4.750269 3.261874 5.951408 5.080314 3.498231 16 O 4.462235 4.465158 5.780599 5.479391 4.479248 17 O 5.094691 2.444012 5.849513 4.429788 2.669429 18 H 4.602869 2.093247 6.008313 4.929443 2.707055 19 H 4.872596 1.800423 4.760946 2.431627 1.081260 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080416 2.435452 4.761704 0.000000 15 S 2.709413 4.162704 5.594239 3.130328 0.000000 16 O 3.341693 3.829079 5.092904 3.484282 1.410811 17 O 3.188784 4.969402 6.060868 3.943089 1.414569 18 H 1.080775 3.719283 5.562050 1.801762 2.785487 19 H 4.021509 5.611500 5.932190 5.101676 4.265903 16 17 18 19 16 O 0.000000 17 O 2.621604 0.000000 18 H 3.788681 2.947635 0.000000 19 H 5.241269 3.189993 3.731537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320624 0.7451753 0.6443459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6602872470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111505034511E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226347 -0.000089996 0.000020491 2 6 -0.000609458 0.000060840 0.000313526 3 6 -0.000568469 0.000218082 0.000293175 4 6 -0.000346484 0.000239443 0.000221099 5 6 0.000015499 0.000067421 -0.000062974 6 6 0.000098293 -0.000110400 -0.000225601 7 1 -0.000059818 0.000037230 0.000022544 8 1 -0.000015732 -0.000018273 -0.000001844 9 1 -0.000075567 -0.000000422 0.000048011 10 6 -0.000782124 0.000364259 0.000413686 11 6 -0.000513429 0.000441869 0.000499763 12 1 0.000019429 0.000009844 -0.000015574 13 1 0.000040427 -0.000013042 -0.000039633 14 1 -0.000038226 0.000044217 0.000053241 15 16 0.001280294 -0.000699460 -0.000981719 16 8 0.000235029 -0.000278264 -0.000379747 17 8 0.001688905 -0.000344053 -0.000279786 18 1 -0.000051201 0.000046066 0.000038190 19 1 -0.000091020 0.000024641 0.000063152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688905 RMS 0.000405735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.25085 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849010 0.140279 -0.763159 2 6 0 -2.076625 1.195150 -0.438438 3 6 0 -0.901610 1.064484 0.437486 4 6 0 -0.589317 -0.289789 0.961748 5 6 0 -1.477644 -1.389675 0.552268 6 6 0 -2.541351 -1.188559 -0.250081 7 1 0 0.747004 2.115908 1.324609 8 1 0 -3.715822 0.237959 -1.414182 9 1 0 -2.288776 2.195216 -0.818110 10 6 0 -0.141299 2.140856 0.707365 11 6 0 0.468575 -0.536475 1.760025 12 1 0 -1.232032 -2.380754 0.934026 13 1 0 -3.200871 -2.003830 -0.545897 14 1 0 0.704221 -1.521385 2.136281 15 16 0 2.131097 -0.314271 -0.391257 16 8 0 1.816989 -1.439974 -1.180796 17 8 0 2.024446 1.089653 -0.520451 18 1 0 1.111287 0.233597 2.162343 19 1 0 -0.340361 3.123646 0.303025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467402 1.471386 0.000000 4 C 2.875148 2.525401 1.485406 0.000000 5 C 2.439621 2.832243 2.523467 1.471920 0.000000 6 C 1.457296 2.435882 2.870140 2.467136 1.347474 7 H 4.603608 3.453840 2.147186 2.775752 4.223112 8 H 1.088456 2.134306 3.468661 3.962146 3.394932 9 H 2.130645 1.090546 2.186162 3.497328 3.922667 10 C 3.673752 2.439818 1.345171 2.484646 3.778164 11 C 4.222656 3.782831 2.487888 1.348049 2.444257 12 H 3.442479 3.922255 3.496483 2.187690 1.090093 13 H 2.183624 3.392485 3.958307 3.468595 2.133698 14 H 4.877840 4.662815 3.485873 2.137661 2.699440 15 S 5.014618 4.470515 3.432942 3.038399 3.881977 16 O 4.944003 4.759749 4.035087 3.421071 3.722989 17 O 4.970995 4.103247 3.078974 3.306286 4.422943 18 H 4.924553 4.225095 2.777995 2.146489 3.453970 19 H 4.041108 2.698792 2.138511 3.485317 4.661073 6 7 8 9 10 6 C 0.000000 7 H 4.920613 0.000000 8 H 2.183911 5.562777 0.000000 9 H 3.440405 3.716651 2.494517 0.000000 10 C 4.214495 1.081986 4.571564 2.634709 0.000000 11 C 3.677689 2.702267 5.308910 4.659603 2.940772 12 H 2.130201 4.928398 4.305921 5.012603 4.656827 13 H 1.089560 6.004728 2.458600 4.305578 5.301894 14 H 4.042182 3.727001 5.936149 5.612448 4.021034 15 S 4.755637 3.281110 5.961359 5.100491 3.521137 16 O 4.463695 4.479533 5.786357 5.495767 4.496931 17 O 5.109780 2.467652 5.871526 4.462595 2.702408 18 H 4.602617 2.092270 6.007706 4.928638 2.706209 19 H 4.872926 1.800427 4.761274 2.432128 1.081200 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080344 2.435777 4.761993 0.000000 15 S 2.727888 4.163816 5.595392 3.143493 0.000000 16 O 3.359012 3.828063 5.089200 3.499697 1.410405 17 O 3.203998 4.976332 6.072415 3.952055 1.413884 18 H 1.080717 3.719508 5.561956 1.801761 2.803755 19 H 4.021656 5.611744 5.932470 5.101793 4.290619 16 17 18 19 16 O 0.000000 17 O 2.622614 0.000000 18 H 3.804659 2.960418 0.000000 19 H 5.261417 3.226074 3.730514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268567 0.7407935 0.6409920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2814633963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113450840518E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228351 -0.000080526 0.000042003 2 6 -0.000576652 0.000054556 0.000294644 3 6 -0.000524782 0.000200989 0.000257155 4 6 -0.000310521 0.000221907 0.000184352 5 6 0.000028011 0.000063977 -0.000073240 6 6 0.000085863 -0.000096936 -0.000200189 7 1 -0.000055215 0.000035052 0.000019312 8 1 -0.000017527 -0.000016665 0.000002016 9 1 -0.000071293 -0.000001977 0.000045659 10 6 -0.000710309 0.000331978 0.000346560 11 6 -0.000449762 0.000408072 0.000420190 12 1 0.000020209 0.000010116 -0.000017057 13 1 0.000037255 -0.000010625 -0.000034975 14 1 -0.000031750 0.000040414 0.000043738 15 16 0.001172404 -0.000657674 -0.000829829 16 8 0.000213684 -0.000233242 -0.000362339 17 8 0.001547699 -0.000334134 -0.000225239 18 1 -0.000047031 0.000042803 0.000034386 19 1 -0.000081933 0.000021914 0.000052854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547699 RMS 0.000367831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209909 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.51653 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853267 0.138837 -0.762391 2 6 0 -2.086349 1.196306 -0.433381 3 6 0 -0.910290 1.068132 0.441747 4 6 0 -0.594235 -0.285999 0.964830 5 6 0 -1.477150 -1.388713 0.550836 6 6 0 -2.539909 -1.190319 -0.253335 7 1 0 0.736907 2.122133 1.327376 8 1 0 -3.720106 0.234560 -1.413698 9 1 0 -2.303365 2.196719 -0.809343 10 6 0 -0.153418 2.146318 0.713054 11 6 0 0.461061 -0.529548 1.766952 12 1 0 -1.227817 -2.379699 0.930446 13 1 0 -3.194741 -2.007819 -0.553325 14 1 0 0.698412 -1.513486 2.144486 15 16 0 2.138523 -0.318667 -0.396280 16 8 0 1.819685 -1.442836 -1.185462 17 8 0 2.044011 1.085727 -0.523107 18 1 0 1.102532 0.242217 2.167873 19 1 0 -0.356964 3.129715 0.312585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471527 0.000000 4 C 2.875239 2.525594 1.485657 0.000000 5 C 2.439605 2.832336 2.523751 1.472042 0.000000 6 C 1.457390 2.436002 2.870435 2.467259 1.347407 7 H 4.603252 3.453722 2.146745 2.775333 4.222688 8 H 1.088473 2.134277 3.468801 3.962253 3.394887 9 H 2.130604 1.090537 2.186227 3.497528 3.922759 10 C 3.673704 2.439889 1.344971 2.484728 3.778230 11 C 4.222450 3.782768 2.487842 1.347726 2.444129 12 H 3.442500 3.922360 3.496740 2.187736 1.090103 13 H 2.183677 3.392541 3.958581 3.468731 2.133678 14 H 4.877964 4.662967 3.485972 2.137581 2.699696 15 S 5.026063 4.488436 3.452646 3.053138 3.887816 16 O 4.951481 4.773657 4.050375 3.433517 3.726497 17 O 4.993715 4.132815 3.107917 3.325046 4.435626 18 H 4.923969 4.224425 2.777247 2.146006 3.453911 19 H 4.041342 2.699131 2.138452 3.485516 4.661305 6 7 8 9 10 6 C 0.000000 7 H 4.920213 0.000000 8 H 2.183939 5.562497 0.000000 9 H 3.440512 3.716770 2.494487 0.000000 10 C 4.214545 1.081968 4.571559 2.634863 0.000000 11 C 3.677498 2.701986 5.308724 4.659601 2.940841 12 H 2.130152 4.927898 4.305911 5.012711 4.656869 13 H 1.089544 6.004281 2.458560 4.305606 5.301907 14 H 4.042363 3.726510 5.936299 5.612610 4.021042 15 S 4.761085 3.300457 5.971995 5.121343 3.543976 16 O 4.465275 4.493970 5.792671 5.512474 4.514369 17 O 5.124986 2.491374 5.894292 4.496211 2.735259 18 H 4.602367 2.091459 6.007124 4.927882 2.705459 19 H 4.873213 1.800438 4.761585 2.432628 1.081145 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575353 2.491718 0.000000 14 H 1.080279 2.436099 4.762267 0.000000 15 S 2.745528 4.164169 5.596571 3.155472 0.000000 16 O 3.375901 3.826493 5.085595 3.514370 1.410044 17 O 3.218574 4.982656 6.084034 3.960126 1.413273 18 H 1.080668 3.719704 5.561846 1.801764 2.821834 19 H 4.021760 5.611932 5.932709 5.101862 4.315238 16 17 18 19 16 O 0.000000 17 O 2.623484 0.000000 18 H 3.820807 2.973090 0.000000 19 H 5.281115 3.262047 3.729593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220617 0.7364289 0.6375862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9088566065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115217885073E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229219 -0.000072385 0.000060585 2 6 -0.000543867 0.000048753 0.000275953 3 6 -0.000483157 0.000184926 0.000223885 4 6 -0.000276911 0.000204934 0.000150897 5 6 0.000038679 0.000060435 -0.000082134 6 6 0.000073335 -0.000084346 -0.000176457 7 1 -0.000050857 0.000032858 0.000016094 8 1 -0.000018974 -0.000015271 0.000005403 9 1 -0.000066955 -0.000003409 0.000043243 10 6 -0.000645436 0.000302714 0.000288809 11 6 -0.000394092 0.000376323 0.000351682 12 1 0.000020720 0.000010500 -0.000018408 13 1 0.000034006 -0.000008443 -0.000030664 14 1 -0.000026293 0.000037022 0.000035717 15 16 0.001073045 -0.000615540 -0.000700150 16 8 0.000194857 -0.000194628 -0.000342905 17 8 0.001418301 -0.000323416 -0.000176633 18 1 -0.000043218 0.000039551 0.000030718 19 1 -0.000073963 0.000019421 0.000044368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418301 RMS 0.000333865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623566 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.78222 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857949 0.137419 -0.761218 2 6 0 -2.096417 1.197460 -0.428168 3 6 0 -0.919077 1.071807 0.445815 4 6 0 -0.599052 -0.282136 0.967588 5 6 0 -1.476425 -1.387717 0.549101 6 6 0 -2.538554 -1.192034 -0.256466 7 1 0 0.726702 2.128578 1.329829 8 1 0 -3.725084 0.231189 -1.412443 9 1 0 -2.318476 2.198187 -0.800305 10 6 0 -0.165521 2.151811 0.718258 11 6 0 0.453838 -0.522529 1.773335 12 1 0 -1.223073 -2.378626 0.926272 13 1 0 -3.188683 -2.011767 -0.560513 14 1 0 0.693124 -1.505551 2.151862 15 16 0 2.145999 -0.323212 -0.400931 16 8 0 1.822391 -1.445478 -1.190308 17 8 0 2.063730 1.081617 -0.525366 18 1 0 1.093708 0.250995 2.173315 19 1 0 -0.373489 3.135688 0.321393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471655 0.000000 4 C 2.875311 2.525756 1.485875 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436113 2.870693 2.467365 1.347348 7 H 4.602925 3.453627 2.146354 2.774957 4.222279 8 H 1.088490 2.134252 3.468925 3.962338 3.394846 9 H 2.130569 1.090528 2.186291 3.497695 3.922838 10 C 3.673662 2.439967 1.344797 2.484796 3.778272 11 C 4.222253 3.782695 2.487793 1.347440 2.444016 12 H 3.442517 3.922452 3.496961 2.187779 1.090113 13 H 2.183728 3.392594 3.958818 3.468848 2.133661 14 H 4.878063 4.663085 3.486052 2.137514 2.699938 15 S 5.038004 4.506805 3.472427 3.067546 3.893288 16 O 4.959361 4.787800 4.065619 3.445760 3.729754 17 O 5.016978 4.162895 3.136945 3.343523 4.448010 18 H 4.923411 4.223792 2.776561 2.145564 3.453844 19 H 4.041560 2.699454 2.138400 3.485681 4.661493 6 7 8 9 10 6 C 0.000000 7 H 4.919826 0.000000 8 H 2.183964 5.562242 0.000000 9 H 3.440609 3.716911 2.494462 0.000000 10 C 4.214578 1.081952 4.571561 2.635033 0.000000 11 C 3.677327 2.701763 5.308546 4.659576 2.940899 12 H 2.130108 4.927410 4.305901 5.012803 4.656881 13 H 1.089530 6.003840 2.458528 4.305632 5.301900 14 H 4.042533 3.726092 5.936421 5.612726 4.021043 15 S 4.766630 3.319821 5.983322 5.142810 3.566714 16 O 4.467005 4.508381 5.799572 5.529482 4.531545 17 O 5.140313 2.515059 5.917813 4.530569 2.767937 18 H 4.602119 2.090809 6.006564 4.927167 2.704802 19 H 4.873459 1.800454 4.761879 2.433124 1.081095 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080218 2.436419 4.762526 0.000000 15 S 2.762349 4.163754 5.597814 3.166311 0.000000 16 O 3.392337 3.824334 5.082144 3.528307 1.409723 17 O 3.232501 4.988347 6.095745 3.967310 1.412727 18 H 1.080629 3.719879 5.561725 1.801772 2.839679 19 H 4.021835 5.612070 5.932906 5.101899 4.339765 16 17 18 19 16 O 0.000000 17 O 2.624233 0.000000 18 H 3.837051 2.985591 0.000000 19 H 5.300397 3.297915 3.728772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176847 0.7320866 0.6341334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5429205239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116824529714E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-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 -0.000228710 -0.000065458 0.000076142 2 6 -0.000511721 0.000043485 0.000258116 3 6 -0.000443971 0.000169842 0.000193673 4 6 -0.000246125 0.000188708 0.000121100 5 6 0.000047204 0.000056971 -0.000089336 6 6 0.000061287 -0.000072728 -0.000154834 7 1 -0.000046706 0.000030651 0.000012907 8 1 -0.000020032 -0.000014074 0.000008315 9 1 -0.000062658 -0.000004715 0.000040902 10 6 -0.000586277 0.000275898 0.000238766 11 6 -0.000345428 0.000346556 0.000292804 12 1 0.000020914 0.000011007 -0.000019559 13 1 0.000030812 -0.000006492 -0.000026774 14 1 -0.000021705 0.000033989 0.000028955 15 16 0.000982034 -0.000573535 -0.000590048 16 8 0.000178328 -0.000161517 -0.000322176 17 8 0.001299352 -0.000312059 -0.000133496 18 1 -0.000039732 0.000036346 0.000027230 19 1 -0.000066866 0.000017125 0.000037311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299352 RMS 0.000303394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143928 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.04790 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.863061 0.136026 -0.759632 2 6 0 -2.106814 1.198609 -0.422806 3 6 0 -0.927943 1.075498 0.449671 4 6 0 -0.603753 -0.278216 0.970006 5 6 0 -1.475475 -1.386690 0.547058 6 6 0 -2.537307 -1.193699 -0.259462 7 1 0 0.716459 2.135203 1.331892 8 1 0 -3.730767 0.227848 -1.410401 9 1 0 -2.334078 2.199612 -0.791008 10 6 0 -0.177584 2.157321 0.722966 11 6 0 0.446901 -0.515437 1.779180 12 1 0 -1.217810 -2.377534 0.921494 13 1 0 -3.182739 -2.015657 -0.567436 14 1 0 0.688330 -1.497590 2.158440 15 16 0 2.153520 -0.327888 -0.405229 16 8 0 1.825112 -1.447906 -1.195305 17 8 0 2.083574 1.077334 -0.527203 18 1 0 1.084844 0.259904 2.178632 19 1 0 -0.389936 3.141571 0.329487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870919 2.467455 1.347296 7 H 4.602624 3.453555 2.146007 2.774619 4.221880 8 H 1.088506 2.134231 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186352 3.497832 3.922904 10 C 3.673625 2.440051 1.344645 2.484852 3.778291 11 C 4.222063 3.782611 2.487742 1.347185 2.443918 12 H 3.442531 3.922533 3.497151 2.187819 1.090122 13 H 2.183775 3.392645 3.959021 3.468948 2.133646 14 H 4.878137 4.663169 3.486117 2.137458 2.700168 15 S 5.050436 4.525588 3.492243 3.081605 3.898399 16 O 4.967657 4.802169 4.080787 3.457763 3.732754 17 O 5.040762 4.193442 3.165995 3.361678 4.460076 18 H 4.922875 4.223189 2.775934 2.145160 3.453772 19 H 4.041761 2.699763 2.138354 3.485818 4.661639 6 7 8 9 10 6 C 0.000000 7 H 4.919450 0.000000 8 H 2.183987 5.562013 0.000000 9 H 3.440697 3.717073 2.494442 0.000000 10 C 4.214593 1.081940 4.571567 2.635218 0.000000 11 C 3.677172 2.701596 5.308371 4.659528 2.940953 12 H 2.130070 4.926928 4.305891 5.012881 4.656865 13 H 1.089517 6.003402 2.458503 4.305659 5.301872 14 H 4.042689 3.725743 5.936512 5.612798 4.021041 15 S 4.772288 3.339093 5.995335 5.164844 3.589308 16 O 4.468906 4.522665 5.807082 5.546774 4.548430 17 O 5.155756 2.538567 5.942072 4.565606 2.800381 18 H 4.601874 2.090316 6.006021 4.926485 2.704234 19 H 4.873667 1.800473 4.762158 2.433616 1.081049 11 12 13 14 15 11 C 0.000000 12 H 2.640888 0.000000 13 H 4.575101 2.491750 0.000000 14 H 1.080162 2.436741 4.762770 0.000000 15 S 2.778374 4.162584 5.599155 3.176064 0.000000 16 O 3.408302 3.821572 5.078891 3.541517 1.409437 17 O 3.245770 4.993392 6.107558 3.973615 1.412238 18 H 1.080597 3.720039 5.561595 1.801782 2.857254 19 H 4.021892 5.612162 5.933062 5.101916 4.364186 16 17 18 19 16 O 0.000000 17 O 2.624880 0.000000 18 H 3.853318 2.997865 0.000000 19 H 5.319278 3.333653 3.728045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137310 0.7277704 0.6306386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1840525211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000528 0.000279 0.000232 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118286923453E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000226734 -0.000059583 0.000088788 2 6 -0.000480621 0.000038747 0.000241533 3 6 -0.000407386 0.000155681 0.000166570 4 6 -0.000218334 0.000173320 0.000095028 5 6 0.000053490 0.000053673 -0.000094759 6 6 0.000050087 -0.000062106 -0.000135483 7 1 -0.000042737 0.000028435 0.000009754 8 1 -0.000020690 -0.000013054 0.000010783 9 1 -0.000058465 -0.000005912 0.000038725 10 6 -0.000531835 0.000251119 0.000195009 11 6 -0.000302904 0.000318645 0.000242322 12 1 0.000020782 0.000011626 -0.000020481 13 1 0.000027763 -0.000004749 -0.000023327 14 1 -0.000017858 0.000031263 0.000023254 15 16 0.000898995 -0.000532105 -0.000496834 16 8 0.000163868 -0.000133038 -0.000300809 17 8 0.001189569 -0.000300171 -0.000095370 18 1 -0.000036543 0.000033210 0.000023933 19 1 -0.000060447 0.000014998 0.000031363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189569 RMS 0.000275988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787890 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.31359 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868602 0.134659 -0.757629 2 6 0 -2.117527 1.199749 -0.417289 3 6 0 -0.936869 1.079196 0.453305 4 6 0 -0.608328 -0.274250 0.972077 5 6 0 -1.474313 -1.385631 0.544706 6 6 0 -2.536183 -1.195310 -0.262319 7 1 0 0.706257 2.141963 1.333475 8 1 0 -3.737153 0.224540 -1.407567 9 1 0 -2.350150 2.200990 -0.781445 10 6 0 -0.189577 2.162833 0.727160 11 6 0 0.440240 -0.508290 1.784496 12 1 0 -1.212049 -2.376418 0.916114 13 1 0 -3.176939 -2.019478 -0.574087 14 1 0 0.684007 -1.489616 2.164254 15 16 0 2.161081 -0.332674 -0.409189 16 8 0 1.827857 -1.450126 -1.200424 17 8 0 2.103510 1.072890 -0.528596 18 1 0 1.075965 0.268919 2.183787 19 1 0 -0.406290 3.147362 0.336886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.602348 3.453505 2.145702 2.774316 4.221488 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130512 1.090508 2.186412 3.497942 3.922961 10 C 3.673590 2.440141 1.344512 2.484897 3.778285 11 C 4.221874 3.782515 2.487691 1.346958 2.443833 12 H 3.442542 3.922604 3.497311 2.187858 1.090131 13 H 2.183819 3.392692 3.959195 3.469035 2.133634 14 H 4.878186 4.663221 3.486169 2.137412 2.700387 15 S 5.063351 4.544763 3.512060 3.095309 3.903169 16 O 4.976378 4.816761 4.095851 3.469502 3.735501 17 O 5.065040 4.224409 3.195007 3.379478 4.471814 18 H 4.922354 4.222610 2.775359 2.144789 3.453700 19 H 4.041945 2.700057 2.138312 3.485931 4.661747 6 7 8 9 10 6 C 0.000000 7 H 4.919082 0.000000 8 H 2.184008 5.561808 0.000000 9 H 3.440778 3.717257 2.494426 0.000000 10 C 4.214588 1.081929 4.571579 2.635417 0.000000 11 C 3.677029 2.701486 5.308193 4.659456 2.941008 12 H 2.130036 4.926445 4.305882 5.012948 4.656818 13 H 1.089504 6.002966 2.458484 4.305686 5.301821 14 H 4.042833 3.725461 5.936572 5.612827 4.021041 15 S 4.778076 3.358157 6.008029 5.187412 3.611709 16 O 4.470998 4.536710 5.815217 5.564345 4.564986 17 O 5.171304 2.561746 5.967045 4.601264 2.832516 18 H 4.601633 2.089979 6.005489 4.925827 2.703751 19 H 4.873837 1.800493 4.762421 2.434107 1.081006 11 12 13 14 15 11 C 0.000000 12 H 2.640843 0.000000 13 H 4.574996 2.491766 0.000000 14 H 1.080111 2.437068 4.762999 0.000000 15 S 2.793634 4.160689 5.600621 3.184787 0.000000 16 O 3.423783 3.818217 5.075868 3.554014 1.409182 17 O 3.258372 4.997784 6.119473 3.979053 1.411801 18 H 1.080571 3.720190 5.561459 1.801793 2.874529 19 H 4.021937 5.612210 5.933178 5.101919 4.388470 16 17 18 19 16 O 0.000000 17 O 2.625443 0.000000 18 H 3.869541 3.009857 0.000000 19 H 5.337756 3.369212 3.727406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102042 0.7234830 0.6271069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8325934507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119619156948E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000223367 -0.000054590 0.000098808 2 6 -0.000450801 0.000034508 0.000226387 3 6 -0.000373373 0.000142363 0.000142414 4 6 -0.000193512 0.000158782 0.000072527 5 6 0.000057620 0.000050570 -0.000098511 6 6 0.000039916 -0.000052432 -0.000118376 7 1 -0.000038932 0.000026227 0.000006625 8 1 -0.000020960 -0.000012188 0.000012851 9 1 -0.000054415 -0.000007026 0.000036760 10 6 -0.000481342 0.000228074 0.000156366 11 6 -0.000265759 0.000292449 0.000199141 12 1 0.000020338 0.000012336 -0.000021164 13 1 0.000024913 -0.000003187 -0.000020311 14 1 -0.000014648 0.000028798 0.000018458 15 16 0.000823437 -0.000491635 -0.000417965 16 8 0.000151248 -0.000108397 -0.000279357 17 8 0.001087828 -0.000287841 -0.000061796 18 1 -0.000033621 0.000030164 0.000020860 19 1 -0.000054571 0.000013026 0.000026283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087828 RMS 0.000251255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008571287 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.57927 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874571 0.133320 -0.755208 2 6 0 -2.128549 1.200879 -0.411608 3 6 0 -0.945835 1.082892 0.456707 4 6 0 -0.612777 -0.270251 0.973799 5 6 0 -1.472955 -1.384542 0.542051 6 6 0 -2.535195 -1.196864 -0.265038 7 1 0 0.696182 2.148811 1.334477 8 1 0 -3.744239 0.221267 -1.403938 9 1 0 -2.366681 2.202322 -0.771594 10 6 0 -0.201460 2.168327 0.730811 11 6 0 0.433844 -0.501105 1.789297 12 1 0 -1.205823 -2.375275 0.910142 13 1 0 -3.171304 -2.023220 -0.580469 14 1 0 0.680123 -1.481643 2.169336 15 16 0 2.168684 -0.337552 -0.412829 16 8 0 1.830635 -1.452143 -1.205645 17 8 0 2.123500 1.068298 -0.529519 18 1 0 1.067093 0.278010 2.188753 19 1 0 -0.422523 3.153051 0.343593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875421 2.526092 1.486373 0.000000 5 C 2.439531 2.832608 2.524553 1.472398 0.000000 6 C 1.457681 2.436394 2.871284 2.467594 1.347208 7 H 4.602093 3.453475 2.145433 2.774044 4.221098 8 H 1.088535 2.134201 3.469217 3.962484 3.394735 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673558 2.440235 1.344394 2.484932 3.778254 11 C 4.221684 3.782405 2.487641 1.346754 2.443760 12 H 3.442551 3.922668 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959340 3.469108 2.133624 14 H 4.878208 4.663242 3.486211 2.137374 2.700598 15 S 5.076748 4.564316 3.531853 3.108664 3.907624 16 O 4.985535 4.831579 4.110791 3.480964 3.738010 17 O 5.089778 4.255750 3.223922 3.396894 4.483211 18 H 4.921845 4.222048 2.774832 2.144450 3.453628 19 H 4.042113 2.700339 2.138273 3.486023 4.661818 6 7 8 9 10 6 C 0.000000 7 H 4.918718 0.000000 8 H 2.184028 5.561626 0.000000 9 H 3.440852 3.717462 2.494415 0.000000 10 C 4.214563 1.081922 4.571595 2.635632 0.000000 11 C 3.676897 2.701432 5.308009 4.659359 2.941067 12 H 2.130007 4.925955 4.305875 5.013006 4.656740 13 H 1.089493 6.002525 2.458471 4.305712 5.301744 14 H 4.042962 3.725243 5.936596 5.612814 4.021047 15 S 4.784009 3.376883 6.021399 5.210490 3.633859 16 O 4.473297 4.550392 5.823989 5.582202 4.581165 17 O 5.186941 2.584420 5.992699 4.637493 2.864252 18 H 4.601394 2.089798 6.004962 4.925183 2.703353 19 H 4.873970 1.800514 4.762670 2.434600 1.080967 11 12 13 14 15 11 C 0.000000 12 H 2.640821 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080063 2.437404 4.763215 0.000000 15 S 2.808163 4.158109 5.602237 3.192544 0.000000 16 O 3.438776 3.814290 5.073103 3.565816 1.408952 17 O 3.270302 5.001522 6.131479 3.983636 1.411408 18 H 1.080551 3.720339 5.561318 1.801805 2.891479 19 H 4.021976 5.612213 5.933251 5.101917 4.412578 16 17 18 19 16 O 0.000000 17 O 2.625936 0.000000 18 H 3.885662 3.021515 0.000000 19 H 5.355808 3.404520 3.726853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071078 0.7192258 0.6235433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4888367353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120833510921E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.69D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.68D-09 Max=8.18D-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 -0.000218772 -0.000050315 0.000106566 2 6 -0.000422351 0.000030720 0.000212711 3 6 -0.000341830 0.000129827 0.000120925 4 6 -0.000171496 0.000145079 0.000053310 5 6 0.000059804 0.000047639 -0.000100805 6 6 0.000030792 -0.000043632 -0.000103350 7 1 -0.000035304 0.000024039 0.000003528 8 1 -0.000020888 -0.000011454 0.000014585 9 1 -0.000050511 -0.000008095 0.000035026 10 6 -0.000434203 0.000206529 0.000121883 11 6 -0.000233352 0.000267836 0.000162315 12 1 0.000019622 0.000013111 -0.000021639 13 1 0.000022279 -0.000001778 -0.000017689 14 1 -0.000011984 0.000026557 0.000014436 15 16 0.000754767 -0.000452464 -0.000351180 16 8 0.000140276 -0.000086906 -0.000258227 17 8 0.000993229 -0.000275124 -0.000032316 18 1 -0.000030944 0.000027231 0.000018029 19 1 -0.000049136 0.000011197 0.000021891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993229 RMS 0.000228854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009520873 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.84496 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880967 0.132011 -0.752364 2 6 0 -2.139878 1.201998 -0.405745 3 6 0 -0.954824 1.086576 0.459871 4 6 0 -0.617099 -0.266230 0.975175 5 6 0 -1.471420 -1.383421 0.539097 6 6 0 -2.534354 -1.198359 -0.267623 7 1 0 0.686328 2.155695 1.334782 8 1 0 -3.752023 0.218034 -1.399511 9 1 0 -2.383663 2.203611 -0.761420 10 6 0 -0.213189 2.173780 0.733879 11 6 0 0.427699 -0.493903 1.793597 12 1 0 -1.199166 -2.374100 0.903587 13 1 0 -3.165854 -2.026874 -0.586593 14 1 0 0.676645 -1.473684 2.173721 15 16 0 2.176333 -0.342503 -0.416167 16 8 0 1.833460 -1.453955 -1.210948 17 8 0 2.143506 1.063573 -0.529951 18 1 0 1.058243 0.287150 2.193507 19 1 0 -0.438594 3.158628 0.349590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875428 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457738 2.436474 2.871426 2.467646 1.347172 7 H 4.601855 3.453464 2.145196 2.773798 4.220703 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186528 3.498089 3.923051 10 C 3.673524 2.440335 1.344290 2.484958 3.778196 11 C 4.221487 3.782279 2.487591 1.346570 2.443700 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.878200 4.663231 3.486245 2.137342 2.700802 15 S 5.090626 4.584241 3.551599 3.121684 3.911796 16 O 4.995138 4.846632 4.125586 3.492142 3.740303 17 O 5.114940 4.287420 3.252680 3.413901 4.494256 18 H 4.921341 4.221496 2.774349 2.144139 3.453560 19 H 4.042264 2.700611 2.138237 3.486097 4.661851 6 7 8 9 10 6 C 0.000000 7 H 4.918351 0.000000 8 H 2.184047 5.561461 0.000000 9 H 3.440922 3.717689 2.494410 0.000000 10 C 4.214515 1.081916 4.571613 2.635862 0.000000 11 C 3.676770 2.701438 5.307812 4.659233 2.941134 12 H 2.129983 4.925450 4.305868 5.013055 4.656626 13 H 1.089482 6.002073 2.458463 4.305739 5.301639 14 H 4.043078 3.725091 5.936581 5.612757 4.021062 15 S 4.790107 3.395133 6.035443 5.234068 3.655694 16 O 4.475823 4.563576 5.833414 5.600356 4.596910 17 O 5.202647 2.606401 6.018998 4.674241 2.895485 18 H 4.601157 2.089782 6.004433 4.924544 2.703040 19 H 4.874064 1.800535 4.762905 2.435097 1.080930 11 12 13 14 15 11 C 0.000000 12 H 2.640823 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080018 2.437756 4.763418 0.000000 15 S 2.822003 4.154892 5.604027 3.199399 0.000000 16 O 3.453281 3.809822 5.070621 3.576953 1.408746 17 O 3.281555 5.004606 6.143564 3.987380 1.411054 18 H 1.080536 3.720489 5.561174 1.801817 2.908089 19 H 4.022014 5.612171 5.933281 5.101914 4.436456 16 17 18 19 16 O 0.000000 17 O 2.626373 0.000000 18 H 3.901630 3.032795 0.000000 19 H 5.373400 3.439489 3.726383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044462 0.7149995 0.6199525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1530487990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121940751666E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000213209 -0.000046649 0.000112477 2 6 -0.000395268 0.000027349 0.000200442 3 6 -0.000312576 0.000118039 0.000101771 4 6 -0.000152027 0.000132141 0.000036993 5 6 0.000060317 0.000044846 -0.000101910 6 6 0.000022641 -0.000035599 -0.000090177 7 1 -0.000031875 0.000021890 0.000000465 8 1 -0.000020516 -0.000010834 0.000016052 9 1 -0.000046756 -0.000009139 0.000033533 10 6 -0.000390013 0.000186306 0.000090828 11 6 -0.000205150 0.000244707 0.000131034 12 1 0.000018673 0.000013935 -0.000021939 13 1 0.000019864 -0.000000498 -0.000015423 14 1 -0.000009789 0.000024504 0.000011074 15 16 0.000692386 -0.000414825 -0.000294486 16 8 0.000130774 -0.000068024 -0.000237748 17 8 0.000905078 -0.000262070 -0.000006479 18 1 -0.000028493 0.000024423 0.000015450 19 1 -0.000044062 0.000009499 0.000018041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905078 RMS 0.000208505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010661311 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.11064 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887792 0.130733 -0.749090 2 6 0 -2.151511 1.203106 -0.399681 3 6 0 -0.963819 1.090237 0.462789 4 6 0 -0.621298 -0.262200 0.976208 5 6 0 -1.469730 -1.382272 0.535847 6 6 0 -2.533672 -1.199793 -0.270076 7 1 0 0.676798 2.162562 1.334264 8 1 0 -3.760505 0.214845 -1.394273 9 1 0 -2.401098 2.204857 -0.750883 10 6 0 -0.224709 2.179167 0.736312 11 6 0 0.421787 -0.486703 1.797413 12 1 0 -1.192112 -2.372890 0.896456 13 1 0 -3.160607 -2.030432 -0.592475 14 1 0 0.673537 -1.465756 2.177446 15 16 0 2.184033 -0.347509 -0.419214 16 8 0 1.836344 -1.455559 -1.216318 17 8 0 2.163485 1.058729 -0.529863 18 1 0 1.049425 0.296308 2.198033 19 1 0 -0.454448 3.164072 0.354846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871544 2.467687 1.347139 7 H 4.601629 3.453470 2.144988 2.773577 4.220297 8 H 1.088561 2.134182 3.469358 3.962496 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923088 10 C 3.673488 2.440439 1.344198 2.484976 3.778109 11 C 4.221281 3.782134 2.487542 1.346404 2.443650 12 H 3.442569 3.922776 3.497632 2.187967 1.090154 13 H 2.183940 3.392818 3.959550 3.469222 2.133609 14 H 4.878161 4.663186 3.486270 2.137315 2.701002 15 S 5.104992 4.604535 3.571277 3.134384 3.915720 16 O 5.005205 4.861932 4.140216 3.503038 3.742403 17 O 5.140489 4.319373 3.281216 3.430469 4.504939 18 H 4.920836 4.220947 2.773904 2.143852 3.453496 19 H 4.042398 2.700875 2.138202 3.486155 4.661846 6 7 8 9 10 6 C 0.000000 7 H 4.917973 0.000000 8 H 2.184065 5.561311 0.000000 9 H 3.440987 3.717939 2.494411 0.000000 10 C 4.214439 1.081913 4.571631 2.636111 0.000000 11 C 3.676649 2.701508 5.307598 4.659076 2.941216 12 H 2.129963 4.924919 4.305864 5.013098 4.656473 13 H 1.089472 6.001600 2.458461 4.305766 5.301500 14 H 4.043178 3.725005 5.936525 5.612655 4.021091 15 S 4.796392 3.412756 6.050167 5.258137 3.677142 16 O 4.478597 4.576114 5.843512 5.618825 4.612151 17 O 5.218400 2.627481 6.045908 4.711462 2.926098 18 H 4.600920 2.089941 6.003893 4.923898 2.702813 19 H 4.874118 1.800556 4.763126 2.435605 1.080896 11 12 13 14 15 11 C 0.000000 12 H 2.640851 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.079976 2.438129 4.763610 0.000000 15 S 2.835193 4.151085 5.606017 3.205420 0.000000 16 O 3.467308 3.804846 5.068449 3.587459 1.408559 17 O 3.292125 5.007038 6.155712 3.990301 1.410735 18 H 1.080524 3.720646 5.561027 1.801829 2.924349 19 H 4.022058 5.612080 5.933261 5.101915 4.460040 16 17 18 19 16 O 0.000000 17 O 2.626764 0.000000 18 H 3.917406 3.043655 0.000000 19 H 5.390480 3.474011 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022255 0.7108042 0.6163392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8254956693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122950435773E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000206946 -0.000043506 0.000116935 2 6 -0.000369515 0.000024369 0.000189510 3 6 -0.000285445 0.000106977 0.000084623 4 6 -0.000134843 0.000119922 0.000023188 5 6 0.000059438 0.000042146 -0.000102105 6 6 0.000015354 -0.000028241 -0.000078616 7 1 -0.000028677 0.000019786 -0.000002567 8 1 -0.000019887 -0.000010318 0.000017320 9 1 -0.000043132 -0.000010187 0.000032261 10 6 -0.000348462 0.000167252 0.000062609 11 6 -0.000180670 0.000222967 0.000104567 12 1 0.000017540 0.000014797 -0.000022111 13 1 0.000017640 0.000000674 -0.000013457 14 1 -0.000008000 0.000022613 0.000008278 15 16 0.000635701 -0.000378896 -0.000246190 16 8 0.000122592 -0.000051300 -0.000218140 17 8 0.000822881 -0.000248740 0.000016131 18 1 -0.000026261 0.000021753 0.000013127 19 1 -0.000039308 0.000007932 0.000014636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822881 RMS 0.000189982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012025720 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37633 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895050 0.129492 -0.745372 2 6 0 -2.163451 1.204203 -0.393390 3 6 0 -0.972799 1.093862 0.465449 4 6 0 -0.625378 -0.258176 0.976900 5 6 0 -1.467905 -1.381096 0.532303 6 6 0 -2.533165 -1.201162 -0.272402 7 1 0 0.667700 2.169358 1.332782 8 1 0 -3.769694 0.211710 -1.388201 9 1 0 -2.418984 2.206066 -0.739933 10 6 0 -0.235960 2.184459 0.738050 11 6 0 0.416088 -0.479528 1.800763 12 1 0 -1.184695 -2.371645 0.888748 13 1 0 -3.155585 -2.033884 -0.598126 14 1 0 0.670756 -1.457878 2.180549 15 16 0 2.191792 -0.352553 -0.421980 16 8 0 1.839304 -1.456949 -1.221742 17 8 0 2.183389 1.053785 -0.529229 18 1 0 1.040644 0.305453 2.202323 19 1 0 -0.470021 3.169364 0.359309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468025 1.472220 0.000000 4 C 2.875399 2.526245 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436618 2.871637 2.467717 1.347110 7 H 4.601409 3.453492 2.144806 2.773378 4.219870 8 H 1.088573 2.134177 3.469414 3.962476 3.394643 9 H 2.130453 1.090467 2.186640 3.498146 3.923120 10 C 3.673444 2.440549 1.344115 2.484987 3.777990 11 C 4.221060 3.781967 2.487493 1.346253 2.443613 12 H 3.442579 3.922822 3.497688 2.188004 1.090160 13 H 2.183977 3.392853 3.959614 3.469264 2.133604 14 H 4.878087 4.663107 3.486289 2.137292 2.701200 15 S 5.119855 4.625197 3.590861 3.146779 3.919431 16 O 5.015759 4.877493 4.154657 3.513651 3.744337 17 O 5.166390 4.351562 3.309458 3.446569 4.515246 18 H 4.920321 4.220392 2.773495 2.143588 3.453438 19 H 4.042513 2.701133 2.138168 3.486199 4.661801 6 7 8 9 10 6 C 0.000000 7 H 4.917576 0.000000 8 H 2.184083 5.561169 0.000000 9 H 3.441050 3.718214 2.494419 0.000000 10 C 4.214332 1.081913 4.571648 2.636379 0.000000 11 C 3.676528 2.701649 5.307360 4.658882 2.941318 12 H 2.129947 4.924353 4.305861 5.013134 4.656275 13 H 1.089463 6.001096 2.458463 4.305795 5.301320 14 H 4.043264 3.724991 5.936421 5.612503 4.021138 15 S 4.802888 3.429589 6.065582 5.282696 3.698118 16 O 4.481647 4.587848 5.854314 5.637626 4.626808 17 O 5.234179 2.647433 6.073395 4.749104 2.955955 18 H 4.600681 2.090295 6.003333 4.923234 2.702680 19 H 4.874127 1.800576 4.763334 2.436130 1.080864 11 12 13 14 15 11 C 0.000000 12 H 2.640907 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.079936 2.438528 4.763791 0.000000 15 S 2.847777 4.146735 5.608238 3.210677 0.000000 16 O 3.480867 3.799396 5.066623 3.597372 1.408388 17 O 3.302009 5.008815 6.167908 3.992418 1.410446 18 H 1.080516 3.720816 5.560877 1.801839 2.940252 19 H 4.022113 5.611939 5.933188 5.101927 4.483254 16 17 18 19 16 O 0.000000 17 O 2.627119 0.000000 18 H 3.932955 3.054054 0.000000 19 H 5.406984 3.507957 3.725695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004550 0.7066399 0.6127082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5064769905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123871194259E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000200264 -0.000040835 0.000120308 2 6 -0.000345024 0.000021765 0.000179814 3 6 -0.000260245 0.000096671 0.000069161 4 6 -0.000119670 0.000108367 0.000011534 5 6 0.000057425 0.000039505 -0.000101663 6 6 0.000008799 -0.000021465 -0.000068413 7 1 -0.000025765 0.000017737 -0.000005570 8 1 -0.000019041 -0.000009897 0.000018459 9 1 -0.000039626 -0.000011253 0.000031206 10 6 -0.000309364 0.000149225 0.000036772 11 6 -0.000159500 0.000202549 0.000082260 12 1 0.000016257 0.000015693 -0.000022200 13 1 0.000015595 0.000001745 -0.000011759 14 1 -0.000006565 0.000020861 0.000005976 15 16 0.000584164 -0.000344833 -0.000204891 16 8 0.000115604 -0.000036366 -0.000199540 17 8 0.000746290 -0.000235181 0.000035900 18 1 -0.000024233 0.000019224 0.000011050 19 1 -0.000034837 0.000006490 0.000011594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746290 RMS 0.000173112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013648041 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64201 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902753 0.128292 -0.741190 2 6 0 -2.175695 1.205289 -0.386848 3 6 0 -0.981740 1.097437 0.467835 4 6 0 -0.629343 -0.254173 0.977251 5 6 0 -1.465966 -1.379898 0.528461 6 6 0 -2.532850 -1.202462 -0.274601 7 1 0 0.659153 2.176021 1.330181 8 1 0 -3.779606 0.208639 -1.381259 9 1 0 -2.437320 2.207241 -0.728520 10 6 0 -0.246872 2.189625 0.739016 11 6 0 0.410581 -0.472401 1.803665 12 1 0 -1.176950 -2.370368 0.880455 13 1 0 -3.150813 -2.037218 -0.603559 14 1 0 0.668259 -1.450069 2.183066 15 16 0 2.199615 -0.357614 -0.424472 16 8 0 1.842359 -1.458111 -1.227211 17 8 0 2.203169 1.048760 -0.528016 18 1 0 1.031901 0.314549 2.206373 19 1 0 -0.485236 3.174477 0.362915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875363 2.526261 1.486788 0.000000 5 C 2.439469 2.832789 2.524943 1.472619 0.000000 6 C 1.457889 2.436683 2.871705 2.467737 1.347084 7 H 4.601190 3.453530 2.144648 2.773198 4.219413 8 H 1.088584 2.134173 3.469461 3.962438 3.394615 9 H 2.130449 1.090456 2.186697 3.498141 3.923148 10 C 3.673392 2.440664 1.344040 2.484992 3.777832 11 C 4.220817 3.781773 2.487446 1.346115 2.443588 12 H 3.442591 3.922865 3.497718 2.188041 1.090165 13 H 2.184013 3.392885 3.959650 3.469297 2.133600 14 H 4.877974 4.662988 3.486303 2.137272 2.701400 15 S 5.135229 4.646226 3.610320 3.158882 3.922962 16 O 5.026826 4.893329 4.168878 3.523980 3.746134 17 O 5.192605 4.383934 3.337325 3.462165 4.525160 18 H 4.919789 4.219820 2.773117 2.143343 3.453387 19 H 4.042608 2.701388 2.138135 3.486232 4.661713 6 7 8 9 10 6 C 0.000000 7 H 4.917150 0.000000 8 H 2.184101 5.561032 0.000000 9 H 3.441110 3.718517 2.494435 0.000000 10 C 4.214187 1.081916 4.571660 2.636671 0.000000 11 C 3.676407 2.701872 5.307091 4.658645 2.941445 12 H 2.129935 4.923737 4.305861 5.013166 4.656027 13 H 1.089453 6.000548 2.458470 4.305824 5.301093 14 H 4.043333 3.725054 5.936264 5.612297 4.021209 15 S 4.809622 3.445452 6.081707 5.307739 3.718525 16 O 4.485006 4.598603 5.865857 5.656779 4.640788 17 O 5.249962 2.666008 6.101428 4.787110 2.984903 18 H 4.600436 2.090869 6.002743 4.922538 2.702648 19 H 4.874089 1.800595 4.763529 2.436680 1.080834 11 12 13 14 15 11 C 0.000000 12 H 2.640995 0.000000 13 H 4.574594 2.491871 0.000000 14 H 1.079898 2.438964 4.763962 0.000000 15 S 2.859793 4.141885 5.610724 3.215240 0.000000 16 O 3.493970 3.793507 5.065182 3.606739 1.408232 17 O 3.311199 5.009933 6.180137 3.993753 1.410185 18 H 1.080511 3.721003 5.560722 1.801848 2.955792 19 H 4.022184 5.611740 5.933055 5.101953 4.506004 16 17 18 19 16 O 0.000000 17 O 2.627444 0.000000 18 H 3.948249 3.063955 0.000000 19 H 5.422829 3.541179 3.725484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991477 0.7025068 0.6090648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1963612358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000533 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124710979473E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000193397 -0.000038610 0.000122892 2 6 -0.000321726 0.000019538 0.000171297 3 6 -0.000236845 0.000087178 0.000055128 4 6 -0.000106262 0.000097432 0.000001682 5 6 0.000054499 0.000036887 -0.000100829 6 6 0.000002858 -0.000015194 -0.000059343 7 1 -0.000023197 0.000015741 -0.000008563 8 1 -0.000018002 -0.000009570 0.000019532 9 1 -0.000036218 -0.000012347 0.000030354 10 6 -0.000272602 0.000132088 0.000012960 11 6 -0.000141270 0.000183399 0.000063546 12 1 0.000014858 0.000016626 -0.000022244 13 1 0.000013695 0.000002726 -0.000010283 14 1 -0.000005427 0.000019224 0.000004093 15 16 0.000537292 -0.000312750 -0.000169421 16 8 0.000109703 -0.000022929 -0.000182040 17 8 0.000675070 -0.000221454 0.000053178 18 1 -0.000022403 0.000016844 0.000009207 19 1 -0.000030626 0.000005169 0.000008853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675070 RMS 0.000157765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015578479 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90768 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910912 0.127141 -0.736518 2 6 0 -2.188240 1.206363 -0.380026 3 6 0 -0.990615 1.100944 0.469926 4 6 0 -0.633196 -0.250211 0.977256 5 6 0 -1.463935 -1.378684 0.524316 6 6 0 -2.532751 -1.203689 -0.276673 7 1 0 0.651282 2.182486 1.326294 8 1 0 -3.790261 0.205650 -1.373399 9 1 0 -2.456101 2.208384 -0.716590 10 6 0 -0.257367 2.194627 0.739125 11 6 0 0.405243 -0.465351 1.806136 12 1 0 -1.168911 -2.369063 0.871562 13 1 0 -3.146325 -2.040421 -0.608780 14 1 0 0.665998 -1.442358 2.185037 15 16 0 2.207508 -0.362671 -0.426691 16 8 0 1.845530 -1.459032 -1.232715 17 8 0 2.222766 1.043678 -0.526189 18 1 0 1.023193 0.323559 2.210182 19 1 0 -0.499999 3.179378 0.365581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468064 1.472358 0.000000 4 C 2.875310 2.526259 1.486860 0.000000 5 C 2.439458 2.832829 2.524984 1.472662 0.000000 6 C 1.457935 2.436744 2.871746 2.467745 1.347061 7 H 4.600964 3.453582 2.144511 2.773036 4.218915 8 H 1.088594 2.134172 3.469498 3.962379 3.394588 9 H 2.130451 1.090445 2.186753 3.498112 3.923174 10 C 3.673326 2.440786 1.343973 2.484992 3.777631 11 C 4.220548 3.781546 2.487400 1.345988 2.443577 12 H 3.442604 3.922904 3.497721 2.188080 1.090170 13 H 2.184048 3.392914 3.959655 3.469320 2.133597 14 H 4.877817 4.662826 3.486310 2.137254 2.701604 15 S 5.151129 4.667617 3.629612 3.170697 3.926346 16 O 5.038442 4.909451 4.182843 3.534021 3.747822 17 O 5.219093 4.416425 3.364720 3.477215 4.534663 18 H 4.919229 4.219221 2.772769 2.143116 3.453344 19 H 4.042682 2.701643 2.138102 3.486255 4.661577 6 7 8 9 10 6 C 0.000000 7 H 4.916681 0.000000 8 H 2.184119 5.560894 0.000000 9 H 3.441169 3.718854 2.494459 0.000000 10 C 4.213997 1.081923 4.571666 2.636992 0.000000 11 C 3.676281 2.702189 5.306783 4.658358 2.941606 12 H 2.129929 4.923056 4.305865 5.013193 4.655718 13 H 1.089445 5.999940 2.458481 4.305854 5.300807 14 H 4.043386 3.725205 5.936046 5.612028 4.021309 15 S 4.816624 3.460148 6.098564 5.333255 3.738249 16 O 4.488714 4.608190 5.878188 5.676297 4.653982 17 O 5.265725 2.682935 6.129972 4.825411 3.012767 18 H 4.600182 2.091695 6.002109 4.921793 2.702728 19 H 4.873997 1.800614 4.763711 2.437264 1.080806 11 12 13 14 15 11 C 0.000000 12 H 2.641119 0.000000 13 H 4.574528 2.491904 0.000000 14 H 1.079862 2.439444 4.764126 0.000000 15 S 2.871275 4.136577 5.613513 3.219177 0.000000 16 O 3.506629 3.787214 5.064180 3.615605 1.408087 17 O 3.319684 5.010387 6.192385 3.994328 1.409947 18 H 1.080507 3.721215 5.560561 1.801856 2.970962 19 H 4.022278 5.611476 5.932852 5.102001 4.528179 16 17 18 19 16 O 0.000000 17 O 2.627745 0.000000 18 H 3.963258 3.073317 0.000000 19 H 5.437914 3.573503 3.725369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983203 0.6984061 0.6054152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8956242035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125477266963E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.18D-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 -0.000186573 -0.000036815 0.000124955 2 6 -0.000299537 0.000017693 0.000163893 3 6 -0.000215097 0.000078595 0.000042307 4 6 -0.000094415 0.000087103 -0.000006655 5 6 0.000050830 0.000034281 -0.000099802 6 6 -0.000002561 -0.000009367 -0.000051211 7 1 -0.000021042 0.000013791 -0.000011565 8 1 -0.000016782 -0.000009329 0.000020593 9 1 -0.000032896 -0.000013476 0.000029701 10 6 -0.000238134 0.000115688 -0.000009116 11 6 -0.000125640 0.000165475 0.000047903 12 1 0.000013367 0.000017598 -0.000022284 13 1 0.000011922 0.000003615 -0.000009002 14 1 -0.000004546 0.000017685 0.000002570 15 16 0.000494692 -0.000282722 -0.000138809 16 8 0.000104781 -0.000010780 -0.000165704 17 8 0.000609051 -0.000207618 0.000068280 18 1 -0.000020758 0.000014613 0.000007582 19 1 -0.000026663 0.000003968 0.000006362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609051 RMS 0.000143847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017878657 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.17335 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919542 0.126048 -0.731324 2 6 0 -2.201079 1.207425 -0.372898 3 6 0 -0.999387 1.104363 0.471694 4 6 0 -0.636938 -0.246314 0.976911 5 6 0 -1.461836 -1.377462 0.519861 6 6 0 -2.532892 -1.204838 -0.278611 7 1 0 0.644220 2.188681 1.320945 8 1 0 -3.801687 0.202760 -1.364562 9 1 0 -2.475311 2.209499 -0.704088 10 6 0 -0.267354 2.199422 0.738279 11 6 0 0.400053 -0.458414 1.808194 12 1 0 -1.160612 -2.367739 0.862049 13 1 0 -3.142163 -2.043477 -0.613788 14 1 0 0.663922 -1.434778 2.186497 15 16 0 2.215472 -0.367701 -0.428635 16 8 0 1.848837 -1.459691 -1.238245 17 8 0 2.242115 1.038569 -0.523711 18 1 0 1.014518 0.332436 2.213753 19 1 0 -0.514205 3.184032 0.367210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468065 1.472420 0.000000 4 C 2.875239 2.526238 1.486923 0.000000 5 C 2.439449 2.832868 2.525002 1.472701 0.000000 6 C 1.457980 2.436802 2.871760 2.467741 1.347040 7 H 4.600724 3.453650 2.144393 2.772892 4.218363 8 H 1.088603 2.134173 3.469526 3.962297 3.394563 9 H 2.130458 1.090433 2.186811 3.498056 3.923197 10 C 3.673243 2.440915 1.343911 2.484987 3.777380 11 C 4.220244 3.781279 2.487355 1.345871 2.443580 12 H 3.442622 3.922941 3.497693 2.188121 1.090173 13 H 2.184082 3.392938 3.959628 3.469333 2.133597 14 H 4.877609 4.662614 3.486313 2.137237 2.701816 15 S 5.167569 4.689355 3.648683 3.182222 3.929613 16 O 5.050641 4.925866 4.196504 3.543765 3.749434 17 O 5.245807 4.448958 3.391533 3.491666 4.543732 18 H 4.918628 4.218582 2.772446 2.142904 3.453310 19 H 4.042732 2.701903 2.138070 3.486269 4.661387 6 7 8 9 10 6 C 0.000000 7 H 4.916157 0.000000 8 H 2.184139 5.560749 0.000000 9 H 3.441228 3.719230 2.494494 0.000000 10 C 4.213753 1.081935 4.571664 2.637348 0.000000 11 C 3.676149 2.702618 5.306425 4.658009 2.941809 12 H 2.129929 4.922293 4.305873 5.013216 4.655340 13 H 1.089436 5.999255 2.458498 4.305886 5.300453 14 H 4.043420 3.725456 5.935757 5.611687 4.021445 15 S 4.823927 3.473464 6.116174 5.359224 3.757157 16 O 4.492816 4.616403 5.891360 5.696186 4.666264 17 O 5.281443 2.697922 6.158989 4.863920 3.039347 18 H 4.599914 2.092814 6.001415 4.920983 2.702934 19 H 4.873844 1.800634 4.763880 2.437895 1.080779 11 12 13 14 15 11 C 0.000000 12 H 2.641285 0.000000 13 H 4.574463 2.491944 0.000000 14 H 1.079827 2.439980 4.764283 0.000000 15 S 2.882252 4.130855 5.616650 3.222557 0.000000 16 O 3.518852 3.780551 5.063678 3.624017 1.407953 17 O 3.327451 5.010171 6.204641 3.994166 1.409732 18 H 1.080504 3.721457 5.560391 1.801862 2.985749 19 H 4.022401 5.611137 5.932568 5.102077 4.549649 16 17 18 19 16 O 0.000000 17 O 2.628027 0.000000 18 H 3.977951 3.082098 0.000000 19 H 5.452120 3.604726 3.725360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979938 0.6943405 0.6017667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6048849389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126177211897E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 -0.000179958 -0.000035444 0.000126693 2 6 -0.000278397 0.000016260 0.000157592 3 6 -0.000194896 0.000071057 0.000030528 4 6 -0.000083934 0.000077373 -0.000013722 5 6 0.000046538 0.000031663 -0.000098768 6 6 -0.000007521 -0.000003930 -0.000043842 7 1 -0.000019378 0.000011873 -0.000014609 8 1 -0.000015378 -0.000009183 0.000021694 9 1 -0.000029640 -0.000014638 0.000029232 10 6 -0.000205945 0.000099852 -0.000029705 11 6 -0.000112308 0.000148742 0.000034870 12 1 0.000011797 0.000018613 -0.000022338 13 1 0.000010251 0.000004410 -0.000007883 14 1 -0.000003876 0.000016227 0.000001353 15 16 0.000456011 -0.000254817 -0.000112294 16 8 0.000100767 0.000000293 -0.000150539 17 8 0.000548098 -0.000193772 0.000081503 18 1 -0.000019287 0.000012536 0.000006152 19 1 -0.000022943 0.000002883 0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548098 RMS 0.000131293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020628695 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43901 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928653 0.125024 -0.725573 2 6 0 -2.214195 1.208474 -0.365440 3 6 0 -1.008016 1.107669 0.473110 4 6 0 -0.640566 -0.242509 0.976206 5 6 0 -1.459695 -1.376244 0.515089 6 6 0 -2.533305 -1.205902 -0.280406 7 1 0 0.638108 2.194526 1.313948 8 1 0 -3.813907 0.199995 -1.354682 9 1 0 -2.494922 2.210591 -0.690967 10 6 0 -0.276733 2.203963 0.736371 11 6 0 0.394990 -0.451630 1.809851 12 1 0 -1.152096 -2.366407 0.851897 13 1 0 -3.138377 -2.046365 -0.618577 14 1 0 0.661979 -1.427368 2.187483 15 16 0 2.223504 -0.372674 -0.430296 16 8 0 1.852303 -1.460066 -1.243788 17 8 0 2.261137 1.033466 -0.520544 18 1 0 1.005874 0.341129 2.217087 19 1 0 -0.527730 3.188393 0.367692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468052 1.472479 0.000000 4 C 2.875148 2.526197 1.486978 0.000000 5 C 2.439444 2.832908 2.524994 1.472738 0.000000 6 C 1.458025 2.436857 2.871742 2.467724 1.347022 7 H 4.600464 3.453734 2.144293 2.772763 4.217742 8 H 1.088611 2.134177 3.469542 3.962189 3.394538 9 H 2.130472 1.090419 2.186871 3.497971 3.923219 10 C 3.673139 2.441054 1.343853 2.484978 3.777068 11 C 4.219895 3.780963 2.487310 1.345761 2.443599 12 H 3.442644 3.922975 3.497634 2.188164 1.090174 13 H 2.184116 3.392958 3.959564 3.469336 2.133597 14 H 4.877342 4.662344 3.486312 2.137220 2.702040 15 S 5.184556 4.711413 3.667463 3.193445 3.932793 16 O 5.063457 4.942571 4.209801 3.553197 3.751000 17 O 5.272687 4.481438 3.417633 3.505460 4.552343 18 H 4.917973 4.217887 2.772145 2.142705 3.453288 19 H 4.042758 2.702171 2.138037 3.486274 4.661137 6 7 8 9 10 6 C 0.000000 7 H 4.915561 0.000000 8 H 2.184160 5.560592 0.000000 9 H 3.441287 3.719654 2.494541 0.000000 10 C 4.213446 1.081952 4.571651 2.637745 0.000000 11 C 3.676005 2.703177 5.306006 4.657585 2.942064 12 H 2.129934 4.921426 4.305885 5.013234 4.654878 13 H 1.089427 5.998471 2.458521 4.305920 5.300017 14 H 4.043435 3.725821 5.935386 5.611261 4.021625 15 S 4.831560 3.485167 6.134556 5.385606 3.775097 16 O 4.497362 4.623021 5.905425 5.716441 4.677491 17 O 5.297085 2.710653 6.188427 4.902526 3.064421 18 H 4.599627 2.094276 6.000645 4.920085 2.703285 19 H 4.873622 1.800654 4.764038 2.438586 1.080753 11 12 13 14 15 11 C 0.000000 12 H 2.641500 0.000000 13 H 4.574399 2.491994 0.000000 14 H 1.079793 2.440586 4.764435 0.000000 15 S 2.892743 4.124763 5.620184 3.225447 0.000000 16 O 3.530640 3.773561 5.063746 3.632019 1.407828 17 O 3.334480 5.009281 6.216891 3.993297 1.409536 18 H 1.080503 3.721738 5.560210 1.801866 3.000130 19 H 4.022562 5.610713 5.932192 5.102186 4.570260 16 17 18 19 16 O 0.000000 17 O 2.628294 0.000000 18 H 3.992293 3.090249 0.000000 19 H 5.465308 3.634618 3.725469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981919 0.6903147 0.5981290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3249368892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126817760997E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 -0.000173696 -0.000034463 0.000128269 2 6 -0.000258231 0.000015250 0.000152371 3 6 -0.000176124 0.000064736 0.000019646 4 6 -0.000074648 0.000068254 -0.000019738 5 6 0.000041690 0.000029034 -0.000097861 6 6 -0.000012060 0.000001139 -0.000037081 7 1 -0.000018286 0.000009964 -0.000017729 8 1 -0.000013785 -0.000009126 0.000022875 9 1 -0.000026434 -0.000015822 0.000028939 10 6 -0.000176085 0.000084384 -0.000048993 11 6 -0.000100993 0.000133174 0.000024032 12 1 0.000010165 0.000019660 -0.000022428 13 1 0.000008670 0.000005100 -0.000006912 14 1 -0.000003381 0.000014833 0.000000396 15 16 0.000420992 -0.000229050 -0.000089243 16 8 0.000097575 0.000010425 -0.000136558 17 8 0.000492074 -0.000180021 0.000093130 18 1 -0.000017976 0.000010618 0.000004898 19 1 -0.000019468 0.000001910 0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492074 RMS 0.000120058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023921642 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.70465 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938254 0.124082 -0.719230 2 6 0 -2.227559 1.209508 -0.357631 3 6 0 -1.016449 1.110835 0.474138 4 6 0 -0.644077 -0.238827 0.975131 5 6 0 -1.457540 -1.375041 0.509993 6 6 0 -2.534023 -1.206872 -0.282047 7 1 0 0.633087 2.199931 1.305120 8 1 0 -3.826940 0.197383 -1.343692 9 1 0 -2.514885 2.211662 -0.677185 10 6 0 -0.285396 2.208194 0.733290 11 6 0 0.390036 -0.445047 1.811121 12 1 0 -1.143414 -2.365082 0.841088 13 1 0 -3.135026 -2.049063 -0.623135 14 1 0 0.660118 -1.420176 2.188031 15 16 0 2.231597 -0.377560 -0.431666 16 8 0 1.855949 -1.460132 -1.249331 17 8 0 2.279742 1.028410 -0.516649 18 1 0 0.997265 0.349577 2.220184 19 1 0 -0.540438 3.192415 0.366907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875033 2.526133 1.487025 0.000000 5 C 2.439442 2.832948 2.524961 1.472772 0.000000 6 C 1.458071 2.436909 2.871691 2.467692 1.347006 7 H 4.600176 3.453835 2.144209 2.772649 4.217034 8 H 1.088618 2.134182 3.469547 3.962050 3.394514 9 H 2.130492 1.090405 2.186932 3.497852 3.923240 10 C 3.673008 2.441205 1.343799 2.484965 3.776686 11 C 4.219490 3.780587 2.487266 1.345658 2.443636 12 H 3.442671 3.923008 3.497537 2.188210 1.090174 13 H 2.184150 3.392974 3.959460 3.469328 2.133599 14 H 4.877005 4.662007 3.486305 2.137202 2.702280 15 S 5.202086 4.733745 3.685865 3.204345 3.935914 16 O 5.076921 4.959551 4.222663 3.562295 3.752555 17 O 5.299655 4.513740 3.442867 3.518525 4.560466 18 H 4.917246 4.217120 2.771865 2.142517 3.453277 19 H 4.042757 2.702454 2.138004 3.486274 4.660816 6 7 8 9 10 6 C 0.000000 7 H 4.914875 0.000000 8 H 2.184183 5.560418 0.000000 9 H 3.441348 3.720134 2.494602 0.000000 10 C 4.213064 1.081975 4.571625 2.638195 0.000000 11 C 3.675847 2.703889 5.305511 4.657073 2.942382 12 H 2.129947 4.920429 4.305903 5.013249 4.654317 13 H 1.089417 5.997566 2.458549 4.305957 5.299482 14 H 4.043429 3.726317 5.934918 5.610735 4.021857 15 S 4.839554 3.495014 6.153716 5.412341 3.791899 16 O 4.502403 4.627815 5.920429 5.737038 4.687511 17 O 5.312614 2.720805 6.218214 4.941083 3.087745 18 H 4.599314 2.096134 5.999777 4.919075 2.703799 19 H 4.873321 1.800675 4.764186 2.439354 1.080729 11 12 13 14 15 11 C 0.000000 12 H 2.641774 0.000000 13 H 4.574334 2.492055 0.000000 14 H 1.079761 2.441276 4.764585 0.000000 15 S 2.902757 4.118354 5.624164 3.227911 0.000000 16 O 3.541986 3.766293 5.064464 3.639652 1.407711 17 O 3.340745 5.007718 6.229117 3.991748 1.409359 18 H 1.080502 3.722067 5.560015 1.801868 3.014070 19 H 4.022768 5.610187 5.931708 5.102335 4.589839 16 17 18 19 16 O 0.000000 17 O 2.628549 0.000000 18 H 4.006235 3.097712 0.000000 19 H 5.477325 3.662923 3.725707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989400 0.6863360 0.5945141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0567671516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127405722631E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000167870 -0.000033831 0.000129777 2 6 -0.000238968 0.000014670 0.000148223 3 6 -0.000158641 0.000059801 0.000009584 4 6 -0.000066461 0.000059757 -0.000024888 5 6 0.000036380 0.000026413 -0.000097181 6 6 -0.000016227 0.000005854 -0.000030788 7 1 -0.000017836 0.000008042 -0.000020957 8 1 -0.000011991 -0.000009147 0.000024166 9 1 -0.000023286 -0.000016999 0.000028812 10 6 -0.000148635 0.000069069 -0.000067164 11 6 -0.000091415 0.000118744 0.000015015 12 1 0.000008483 0.000020722 -0.000022561 13 1 0.000007164 0.000005679 -0.000006063 14 1 -0.000003030 0.000013490 -0.000000340 15 16 0.000389434 -0.000205454 -0.000069100 16 8 0.000095121 0.000019700 -0.000123789 17 8 0.000440824 -0.000166415 0.000103423 18 1 -0.000016802 0.000008866 0.000003792 19 1 -0.000016244 0.000001037 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440824 RMS 0.000110107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027851018 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.97029 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948341 0.123237 -0.712263 2 6 0 -2.241128 1.210526 -0.349460 3 6 0 -1.024630 1.113830 0.474741 4 6 0 -0.647464 -0.235306 0.973680 5 6 0 -1.455404 -1.373870 0.504576 6 6 0 -2.535081 -1.207741 -0.283516 7 1 0 0.629293 2.204803 1.294289 8 1 0 -3.840789 0.194954 -1.331533 9 1 0 -2.535126 2.212715 -0.662716 10 6 0 -0.293231 2.212056 0.728928 11 6 0 0.385178 -0.438718 1.812013 12 1 0 -1.134626 -2.363780 0.829618 13 1 0 -3.132176 -2.051544 -0.627440 14 1 0 0.658286 -1.413260 2.188173 15 16 0 2.239733 -0.382323 -0.432734 16 8 0 1.859792 -1.459864 -1.254857 17 8 0 2.297824 1.023447 -0.511996 18 1 0 0.988702 0.357711 2.223040 19 1 0 -0.552184 3.196044 0.364738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467978 1.472591 0.000000 4 C 2.874890 2.526043 1.487065 0.000000 5 C 2.439444 2.832991 2.524898 1.472804 0.000000 6 C 1.458119 2.436960 2.871604 2.467644 1.346993 7 H 4.599852 3.453956 2.144142 2.772550 4.216220 8 H 1.088624 2.134191 3.469540 3.961875 3.394490 9 H 2.130521 1.090389 2.186997 3.497695 3.923259 10 C 3.672848 2.441370 1.343748 2.484948 3.776221 11 C 4.219019 3.780140 2.487220 1.345560 2.443695 12 H 3.442705 3.923039 3.497400 2.188260 1.090171 13 H 2.184185 3.392984 3.959311 3.469307 2.133603 14 H 4.876588 4.661592 3.486293 2.137184 2.702543 15 S 5.220138 4.756282 3.703789 3.214890 3.939004 16 O 5.091048 4.976773 4.235010 3.571030 3.754135 17 O 5.326607 4.545713 3.467063 3.530781 4.568071 18 H 4.916431 4.216261 2.771601 2.142338 3.453281 19 H 4.042727 2.702756 2.137971 3.486266 4.660416 6 7 8 9 10 6 C 0.000000 7 H 4.914081 0.000000 8 H 2.184208 5.560222 0.000000 9 H 3.441412 3.720683 2.494681 0.000000 10 C 4.212594 1.082005 4.571583 2.638707 0.000000 11 C 3.675670 2.704781 5.304925 4.656455 2.942774 12 H 2.129969 4.919277 4.305928 5.013260 4.653640 13 H 1.089408 5.996514 2.458583 4.305998 5.298833 14 H 4.043399 3.726963 5.934337 5.610094 4.022151 15 S 4.847931 3.502762 6.173640 5.439338 3.807383 16 O 4.507991 4.630557 5.936407 5.757932 4.696159 17 O 5.327981 2.728051 6.248249 4.979407 3.109060 18 H 4.598969 2.098453 5.998789 4.917927 2.704500 19 H 4.872929 1.800698 4.764326 2.440217 1.080705 11 12 13 14 15 11 C 0.000000 12 H 2.642114 0.000000 13 H 4.574267 2.492130 0.000000 14 H 1.079729 2.442067 4.764733 0.000000 15 S 2.912292 4.111691 5.628642 3.230009 0.000000 16 O 3.552875 3.758808 5.065913 3.646950 1.407600 17 O 3.346216 5.005492 6.241297 3.989554 1.409200 18 H 1.080502 3.722454 5.559801 1.801868 3.027517 19 H 4.023028 5.609545 5.931100 5.102532 4.608196 16 17 18 19 16 O 0.000000 17 O 2.628792 0.000000 18 H 4.019720 3.104420 0.000000 19 H 5.488005 3.689362 3.726091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002626 0.6824148 0.5909368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8015531275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127947795195E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000162562 -0.000033469 0.000131317 2 6 -0.000220548 0.000014516 0.000145108 3 6 -0.000142328 0.000056446 0.000000274 4 6 -0.000059233 0.000051916 -0.000029326 5 6 0.000030633 0.000023805 -0.000096800 6 6 -0.000020022 0.000010207 -0.000024855 7 1 -0.000018089 0.000006075 -0.000024310 8 1 -0.000009996 -0.000009230 0.000025586 9 1 -0.000020190 -0.000018135 0.000028824 10 6 -0.000123693 0.000053689 -0.000084358 11 6 -0.000083326 0.000105424 0.000007475 12 1 0.000006768 0.000021764 -0.000022732 13 1 0.000005725 0.000006129 -0.000005316 14 1 -0.000002788 0.000012188 -0.000000902 15 16 0.000361166 -0.000184008 -0.000051444 16 8 0.000093343 0.000028214 -0.000112218 17 8 0.000394156 -0.000153070 0.000112641 18 1 -0.000015746 0.000007288 0.000002819 19 1 -0.000013272 0.000000251 -0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394156 RMS 0.000101418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032511003 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.23590 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958896 0.122505 -0.704651 2 6 0 -2.254839 1.211527 -0.340926 3 6 0 -1.032495 1.116624 0.474885 4 6 0 -0.650719 -0.231984 0.971845 5 6 0 -1.453326 -1.372745 0.498845 6 6 0 -2.536512 -1.208498 -0.284794 7 1 0 0.626846 2.209044 1.281312 8 1 0 -3.855435 0.192743 -1.318162 9 1 0 -2.555546 2.213756 -0.647556 10 6 0 -0.300129 2.215489 0.723192 11 6 0 0.380411 -0.432705 1.812536 12 1 0 -1.125807 -2.362520 0.817498 13 1 0 -3.129894 -2.053781 -0.631465 14 1 0 0.656439 -1.406680 2.187942 15 16 0 2.247890 -0.386922 -0.433487 16 8 0 1.863848 -1.459239 -1.260343 17 8 0 2.315264 1.018626 -0.506560 18 1 0 0.980210 0.365459 2.225644 19 1 0 -0.562824 3.199226 0.361078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467913 1.472644 0.000000 4 C 2.874714 2.525924 1.487099 0.000000 5 C 2.439450 2.833038 2.524803 1.472836 0.000000 6 C 1.458169 2.437009 2.871475 2.467577 1.346981 7 H 4.599482 3.454100 2.144089 2.772464 4.215280 8 H 1.088629 2.134202 3.469519 3.961658 3.394466 9 H 2.130559 1.090371 2.187065 3.497494 3.923279 10 C 3.672651 2.441553 1.343698 2.484928 3.775662 11 C 4.218466 3.779608 2.487173 1.345466 2.443778 12 H 3.442746 3.923069 3.497218 2.188314 1.090166 13 H 2.184219 3.392988 3.959111 3.469274 2.133610 14 H 4.876079 4.661086 3.486277 2.137163 2.702833 15 S 5.238670 4.778930 3.721118 3.225042 3.942092 16 O 5.105836 4.994187 4.246750 3.579366 3.755778 17 O 5.353413 4.577170 3.490033 3.542140 4.575125 18 H 4.915507 4.215289 2.771351 2.142167 3.453301 19 H 4.042666 2.703086 2.137937 3.486253 4.659924 6 7 8 9 10 6 C 0.000000 7 H 4.913157 0.000000 8 H 2.184236 5.559998 0.000000 9 H 3.441480 3.721312 2.494778 0.000000 10 C 4.212023 1.082044 4.571524 2.639291 0.000000 11 C 3.675471 2.705876 5.304229 4.655711 2.943252 12 H 2.130000 4.917938 4.305959 5.013266 4.652828 13 H 1.089397 5.995289 2.458624 4.306043 5.298050 14 H 4.043344 3.727776 5.933627 5.609318 4.022514 15 S 4.856706 3.508184 6.194291 5.466474 3.821367 16 O 4.514170 4.631035 5.953368 5.779052 4.703279 17 O 5.343125 2.732094 6.278400 5.017270 3.128106 18 H 4.598584 2.101294 5.997655 4.916609 2.705409 19 H 4.872435 1.800723 4.764459 2.441195 1.080682 11 12 13 14 15 11 C 0.000000 12 H 2.642533 0.000000 13 H 4.574196 2.492223 0.000000 14 H 1.079699 2.442979 4.764883 0.000000 15 S 2.921334 4.104849 5.633665 3.231797 0.000000 16 O 3.563277 3.751183 5.068178 3.653939 1.407496 17 O 3.350854 5.002624 6.253402 3.986746 1.409057 18 H 1.080501 3.722910 5.559564 1.801868 3.040406 19 H 4.023349 5.608769 5.930351 5.102784 4.625137 16 17 18 19 16 O 0.000000 17 O 2.629027 0.000000 18 H 4.032672 3.110294 0.000000 19 H 5.497184 3.713650 3.726633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021804 0.6785647 0.5874148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5606218197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128450551085E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000157809 -0.000033247 0.000132928 2 6 -0.000202929 0.000014761 0.000142968 3 6 -0.000127020 0.000054776 -0.000008349 4 6 -0.000052869 0.000044774 -0.000033205 5 6 0.000024502 0.000021235 -0.000096747 6 6 -0.000023475 0.000014151 -0.000019157 7 1 -0.000019063 0.000004042 -0.000027778 8 1 -0.000007805 -0.000009348 0.000027130 9 1 -0.000017170 -0.000019172 0.000028943 10 6 -0.000101356 0.000038063 -0.000100681 11 6 -0.000076473 0.000093177 0.000001101 12 1 0.000005043 0.000022727 -0.000022927 13 1 0.000004353 0.000006439 -0.000004652 14 1 -0.000002634 0.000010922 -0.000001316 15 16 0.000336046 -0.000164658 -0.000035897 16 8 0.000092171 0.000036028 -0.000101842 17 8 0.000351846 -0.000140098 0.000121023 18 1 -0.000014782 0.000005895 0.000001957 19 1 -0.000010574 -0.000000466 -0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351846 RMS 0.000093967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037945701 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.50150 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969881 0.121901 -0.696388 2 6 0 -2.268613 1.212510 -0.332044 3 6 0 -1.039978 1.119184 0.474540 4 6 0 -0.653829 -0.228899 0.969626 5 6 0 -1.451347 -1.371684 0.492823 6 6 0 -2.538345 -1.209134 -0.285859 7 1 0 0.625832 2.212559 1.266095 8 1 0 -3.870831 0.190785 -1.303566 9 1 0 -2.576011 2.214788 -0.631727 10 6 0 -0.305994 2.218433 0.716014 11 6 0 0.375736 -0.427065 1.812692 12 1 0 -1.117047 -2.361321 0.804763 13 1 0 -3.128252 -2.055745 -0.635175 14 1 0 0.654539 -1.400500 2.187365 15 16 0 2.256037 -0.391317 -0.433918 16 8 0 1.868123 -1.458237 -1.265766 17 8 0 2.331933 1.014000 -0.500331 18 1 0 0.971825 0.372747 2.227976 19 1 0 -0.572223 3.201909 0.355842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467827 1.472695 0.000000 4 C 2.874502 2.525774 1.487128 0.000000 5 C 2.439460 2.833088 2.524674 1.472866 0.000000 6 C 1.458222 2.437057 2.871301 2.467489 1.346972 7 H 4.599060 3.454267 2.144051 2.772390 4.214193 8 H 1.088632 2.134216 3.469483 3.961393 3.394440 9 H 2.130608 1.090351 2.187137 3.497245 3.923297 10 C 3.672414 2.441757 1.343648 2.484903 3.774995 11 C 4.217820 3.778979 2.487124 1.345375 2.443888 12 H 3.442795 3.923098 3.496985 2.188373 1.090158 13 H 2.184255 3.392986 3.958854 3.469225 2.133619 14 H 4.875465 4.660478 3.486254 2.137139 2.703157 15 S 5.257614 4.801572 3.737730 3.234754 3.945207 16 O 5.121261 5.011717 4.257795 3.587268 3.757526 17 O 5.379918 4.607901 3.511584 3.552512 4.581598 18 H 4.914456 4.214184 2.771111 2.142002 3.453339 19 H 4.042574 2.703448 2.137902 3.486234 4.659331 6 7 8 9 10 6 C 0.000000 7 H 4.912083 0.000000 8 H 2.184266 5.559740 0.000000 9 H 3.441552 3.722033 2.494898 0.000000 10 C 4.211336 1.082093 4.571446 2.639961 0.000000 11 C 3.675243 2.707201 5.303408 4.654824 2.943828 12 H 2.130042 4.916384 4.305998 5.013267 4.651863 13 H 1.089387 5.993863 2.458672 4.306093 5.297117 14 H 4.043261 3.728775 5.932769 5.608390 4.022956 15 S 4.865885 3.511095 6.215596 5.493596 3.833686 16 O 4.520976 4.629077 5.971288 5.800297 4.708730 17 O 5.357978 2.732688 6.308498 5.054411 3.144648 18 H 4.598152 2.104718 5.996350 4.915095 2.706549 19 H 4.871828 1.800752 4.764590 2.442307 1.080660 11 12 13 14 15 11 C 0.000000 12 H 2.643041 0.000000 13 H 4.574121 2.492337 0.000000 14 H 1.079669 2.444029 4.765037 0.000000 15 S 2.929858 4.097919 5.639272 3.233322 0.000000 16 O 3.573156 3.743513 5.071333 3.660633 1.407397 17 O 3.354617 4.999152 6.265392 3.983362 1.408931 18 H 1.080501 3.723445 5.559301 1.801867 3.052651 19 H 4.023741 5.607841 5.929445 5.103096 4.640480 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 4.045008 3.115246 0.000000 19 H 5.504713 3.735519 3.727348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047062 0.6748019 0.5839682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3353556090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128920372762E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000153605 -0.000033013 0.000134626 2 6 -0.000186128 0.000015346 0.000141680 3 6 -0.000112581 0.000054823 -0.000016302 4 6 -0.000047270 0.000038353 -0.000036650 5 6 0.000018033 0.000018721 -0.000096994 6 6 -0.000026607 0.000017649 -0.000013618 7 1 -0.000020715 0.000001935 -0.000031317 8 1 -0.000005453 -0.000009469 0.000028767 9 1 -0.000014258 -0.000020042 0.000029122 10 6 -0.000081709 0.000022093 -0.000116193 11 6 -0.000070620 0.000081956 -0.000004394 12 1 0.000003340 0.000023538 -0.000023114 13 1 0.000003046 0.000006597 -0.000004046 14 1 -0.000002541 0.000009689 -0.000001629 15 16 0.000313928 -0.000147289 -0.000022142 16 8 0.000091544 0.000043188 -0.000092644 17 8 0.000313630 -0.000127633 0.000128780 18 1 -0.000013878 0.000004699 0.000001194 19 1 -0.000008155 -0.000001140 -0.000005125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313928 RMS 0.000087723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044309379 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.76709 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981242 0.121440 -0.687486 2 6 0 -2.282353 1.213474 -0.322846 3 6 0 -1.047017 1.121484 0.473685 4 6 0 -0.656783 -0.226088 0.967029 5 6 0 -1.449508 -1.370700 0.486542 6 6 0 -2.540602 -1.209640 -0.286689 7 1 0 0.626296 2.215266 1.248610 8 1 0 -3.886896 0.189108 -1.287766 9 1 0 -2.596366 2.215815 -0.615287 10 6 0 -0.310759 2.220836 0.707363 11 6 0 0.371165 -0.421858 1.812484 12 1 0 -1.108446 -2.360200 0.791479 13 1 0 -3.127310 -2.057412 -0.638530 14 1 0 0.652561 -1.394781 2.186465 15 16 0 2.264139 -0.395472 -0.434023 16 8 0 1.872617 -1.456847 -1.271100 17 8 0 2.347704 1.009619 -0.493316 18 1 0 0.963597 0.379504 2.230006 19 1 0 -0.580278 3.204048 0.348988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467719 1.472745 0.000000 4 C 2.874249 2.525588 1.487152 0.000000 5 C 2.439474 2.833142 2.524509 1.472895 0.000000 6 C 1.458278 2.437104 2.871080 2.467379 1.346964 7 H 4.598576 3.454460 2.144025 2.772325 4.212940 8 H 1.088634 2.134234 3.469430 3.961076 3.394412 9 H 2.130669 1.090328 2.187214 3.496941 3.923315 10 C 3.672131 2.441985 1.343598 2.484873 3.774208 11 C 4.217068 3.778240 2.487072 1.345287 2.444028 12 H 3.442854 3.923126 3.496697 2.188436 1.090146 13 H 2.184292 3.392978 3.958538 3.469161 2.133631 14 H 4.874736 4.659759 3.486225 2.137112 2.703519 15 S 5.276881 4.824070 3.753511 3.243983 3.948378 16 O 5.137271 5.029272 4.268059 3.594699 3.759421 17 O 5.405945 4.637677 3.531535 3.561815 4.587468 18 H 4.913259 4.212926 2.770878 2.141840 3.453398 19 H 4.042447 2.703850 2.137865 3.486210 4.658627 6 7 8 9 10 6 C 0.000000 7 H 4.910841 0.000000 8 H 2.184298 5.559444 0.000000 9 H 3.441631 3.722856 2.495042 0.000000 10 C 4.210523 1.082151 4.571347 2.640724 0.000000 11 C 3.674985 2.708776 5.302444 4.653776 2.944511 12 H 2.130095 4.914589 4.306044 5.013263 4.650728 13 H 1.089375 5.992214 2.458726 4.306149 5.296017 14 H 4.043149 3.729973 5.931750 5.607294 4.023483 15 S 4.875460 3.511373 6.237455 5.520524 3.844207 16 O 4.528430 4.624572 5.990112 5.821542 4.712409 17 O 5.372461 2.729678 6.338346 5.090542 3.158497 18 H 4.597666 2.108775 5.994852 4.913356 2.707938 19 H 4.871098 1.800786 4.764719 2.443571 1.080638 11 12 13 14 15 11 C 0.000000 12 H 2.643647 0.000000 13 H 4.574039 2.492473 0.000000 14 H 1.079641 2.445233 4.765197 0.000000 15 S 2.937829 4.091007 5.645493 3.234619 0.000000 16 O 3.582464 3.735909 5.075441 3.667035 1.407304 17 O 3.357461 4.995133 6.277225 3.979431 1.408822 18 H 1.080500 3.724070 5.559009 1.801867 3.064155 19 H 4.024209 5.606747 5.928367 5.103473 4.654070 16 17 18 19 16 O 0.000000 17 O 2.629470 0.000000 18 H 4.056630 3.119180 0.000000 19 H 5.510475 3.754741 3.728247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078419 0.6711438 0.5806175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1270482819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129363341325E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-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 -0.000149942 -0.000032568 0.000136424 2 6 -0.000170172 0.000016170 0.000141056 3 6 -0.000098907 0.000056426 -0.000023628 4 6 -0.000042376 0.000032665 -0.000039784 5 6 0.000011322 0.000016305 -0.000097477 6 6 -0.000029466 0.000020627 -0.000008162 7 1 -0.000022940 -0.000000232 -0.000034824 8 1 -0.000003008 -0.000009548 0.000030443 9 1 -0.000011499 -0.000020673 0.000029293 10 6 -0.000064760 0.000005837 -0.000130886 11 6 -0.000065514 0.000071692 -0.000009277 12 1 0.000001698 0.000024115 -0.000023260 13 1 0.000001809 0.000006602 -0.000003476 14 1 -0.000002494 0.000008499 -0.000001863 15 16 0.000294661 -0.000131724 -0.000009919 16 8 0.000091401 0.000049761 -0.000084576 17 8 0.000279211 -0.000115863 0.000136084 18 1 -0.000013003 0.000003703 0.000000508 19 1 -0.000006021 -0.000001795 -0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294661 RMS 0.000082638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051120643 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03267 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992906 0.121135 -0.677978 2 6 0 -2.295952 1.214419 -0.313381 3 6 0 -1.053558 1.123501 0.472312 4 6 0 -0.659570 -0.223580 0.964068 5 6 0 -1.447856 -1.369808 0.480052 6 6 0 -2.543298 -1.210008 -0.287260 7 1 0 0.628220 2.217100 1.228911 8 1 0 -3.903522 0.187741 -1.270824 9 1 0 -2.616438 2.216842 -0.598326 10 6 0 -0.314390 2.222660 0.697257 11 6 0 0.366721 -0.417130 1.811906 12 1 0 -1.100110 -2.359173 0.777735 13 1 0 -3.127124 -2.058761 -0.641486 14 1 0 0.650497 -1.389572 2.185258 15 16 0 2.272159 -0.399354 -0.433805 16 8 0 1.877324 -1.455067 -1.276320 17 8 0 2.362465 1.005525 -0.485543 18 1 0 0.955590 0.385673 2.231691 19 1 0 -0.586927 3.205614 0.340523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467585 1.472794 0.000000 4 C 2.873952 2.525364 1.487171 0.000000 5 C 2.439493 2.833202 2.524306 1.472924 0.000000 6 C 1.458339 2.437152 2.870808 2.467244 1.346958 7 H 4.598026 3.454681 2.144010 2.772267 4.211507 8 H 1.088634 2.134255 3.469360 3.960701 3.394380 9 H 2.130742 1.090302 2.187294 3.496580 3.923333 10 C 3.671801 2.442238 1.343547 2.484839 3.773294 11 C 4.216200 3.777383 2.487015 1.345200 2.444201 12 H 3.442921 3.923153 3.496351 2.188505 1.090131 13 H 2.184329 3.392964 3.958158 3.469080 2.133646 14 H 4.873884 4.658919 3.486190 2.137081 2.703924 15 S 5.296361 4.846278 3.768359 3.252688 3.951636 16 O 5.153791 5.046745 4.277476 3.601629 3.761506 17 O 5.431314 4.666276 3.549735 3.569981 4.592725 18 H 4.911901 4.211501 2.770646 2.141681 3.453477 19 H 4.042288 2.704296 2.137827 3.486180 4.657806 6 7 8 9 10 6 C 0.000000 7 H 4.909416 0.000000 8 H 2.184333 5.559105 0.000000 9 H 3.441717 3.723788 2.495213 0.000000 10 C 4.209574 1.082220 4.571225 2.641589 0.000000 11 C 3.674691 2.710615 5.301326 4.652554 2.945309 12 H 2.130161 4.912531 4.306098 5.013254 4.649411 13 H 1.089362 5.990324 2.458787 4.306211 5.294740 14 H 4.043008 3.731378 5.930557 5.606017 4.024099 15 S 4.885413 3.508987 6.259738 5.547065 3.852856 16 O 4.536540 4.617494 6.009744 5.842644 4.714265 17 O 5.386503 2.723027 6.367733 5.125377 3.169541 18 H 4.597121 2.113496 5.993142 4.911371 2.709587 19 H 4.870238 1.800826 4.764850 2.444999 1.080617 11 12 13 14 15 11 C 0.000000 12 H 2.644359 0.000000 13 H 4.573951 2.492633 0.000000 14 H 1.079613 2.446604 4.765366 0.000000 15 S 2.945204 4.084228 5.652347 3.235709 0.000000 16 O 3.591152 3.728493 5.080547 3.673135 1.407216 17 O 3.359347 4.990640 6.288859 3.974985 1.408728 18 H 1.080499 3.724791 5.558683 1.801869 3.074815 19 H 4.024758 5.605476 5.927106 5.103919 4.665806 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 4.067438 3.121998 0.000000 19 H 5.514405 3.771165 3.729335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115761 0.6676071 0.5773823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9367301257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129785085647E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.18D-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 -0.000146752 -0.000031732 0.000138272 2 6 -0.000155148 0.000017106 0.000140839 3 6 -0.000085959 0.000059259 -0.000030345 4 6 -0.000038116 0.000027701 -0.000042716 5 6 0.000004445 0.000014015 -0.000098065 6 6 -0.000032118 0.000023036 -0.000002728 7 1 -0.000025537 -0.000002416 -0.000038162 8 1 -0.000000557 -0.000009542 0.000032080 9 1 -0.000008955 -0.000020997 0.000029395 10 6 -0.000050443 -0.000010479 -0.000144693 11 6 -0.000060929 0.000062303 -0.000013787 12 1 0.000000157 0.000024385 -0.000023324 13 1 0.000000651 0.000006462 -0.000002918 14 1 -0.000002470 0.000007361 -0.000002060 15 16 0.000278067 -0.000117740 0.000001045 16 8 0.000091673 0.000055736 -0.000077611 17 8 0.000248291 -0.000104921 0.000143028 18 1 -0.000012124 0.000002908 -0.000000111 19 1 -0.000004178 -0.000002446 -0.000008139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278067 RMS 0.000078635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058142376 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.29825 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004787 0.120995 -0.667918 2 6 0 -2.309305 1.215347 -0.303713 3 6 0 -1.059566 1.125224 0.470428 4 6 0 -0.662181 -0.221396 0.960761 5 6 0 -1.446431 -1.369016 0.473410 6 6 0 -2.546437 -1.210236 -0.287550 7 1 0 0.631527 2.218028 1.207134 8 1 0 -3.920577 0.186700 -1.252837 9 1 0 -2.636055 2.217874 -0.580962 10 6 0 -0.316902 2.223884 0.685767 11 6 0 0.362432 -0.412914 1.810949 12 1 0 -1.092146 -2.358252 0.763647 13 1 0 -3.127731 -2.059780 -0.643997 14 1 0 0.648354 -1.384910 2.183750 15 16 0 2.280065 -0.402940 -0.433272 16 8 0 1.882232 -1.452905 -1.281403 17 8 0 2.376131 1.001749 -0.477057 18 1 0 0.947879 0.391213 2.232978 19 1 0 -0.592161 3.206591 0.330510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467426 1.472842 0.000000 4 C 2.873609 2.525102 1.487187 0.000000 5 C 2.439515 2.833267 2.524065 1.472953 0.000000 6 C 1.458403 2.437200 2.870486 2.467084 1.346953 7 H 4.597407 3.454928 2.144004 2.772214 4.209886 8 H 1.088631 2.134279 3.469273 3.960265 3.394345 9 H 2.130828 1.090272 2.187378 3.496159 3.923351 10 C 3.671421 2.442517 1.343493 2.484800 3.772249 11 C 4.215211 3.776402 2.486955 1.345114 2.444407 12 H 3.442998 3.923180 3.495946 2.188579 1.090111 13 H 2.184368 3.392944 3.957714 3.468982 2.133664 14 H 4.872905 4.657956 3.486149 2.137047 2.704375 15 S 5.315941 4.868055 3.782208 3.260844 3.955015 16 O 5.170733 5.064033 4.286005 3.608041 3.763828 17 O 5.455863 4.693505 3.566089 3.576975 4.597379 18 H 4.910375 4.209899 2.770414 2.141523 3.453579 19 H 4.042094 2.704788 2.137787 3.486146 4.656863 6 7 8 9 10 6 C 0.000000 7 H 4.907803 0.000000 8 H 2.184370 5.558723 0.000000 9 H 3.441811 3.724833 2.495412 0.000000 10 C 4.208486 1.082301 4.571081 2.642558 0.000000 11 C 3.674362 2.712722 5.300046 4.651151 2.946223 12 H 2.130238 4.910200 4.306159 5.013238 4.647906 13 H 1.089349 5.988184 2.458854 4.306279 5.293279 14 H 4.042836 3.732991 5.929184 5.604555 4.024806 15 S 4.895721 3.504009 6.282302 5.573035 3.859623 16 O 4.545299 4.607909 6.030068 5.863459 4.714311 17 O 5.400043 2.712835 6.396458 5.158659 3.177766 18 H 4.596514 2.118888 5.991210 4.909128 2.711497 19 H 4.869245 1.800872 4.764985 2.446598 1.080596 11 12 13 14 15 11 C 0.000000 12 H 2.645180 0.000000 13 H 4.573856 2.492820 0.000000 14 H 1.079587 2.448148 4.765545 0.000000 15 S 2.951938 4.077703 5.659839 3.236595 0.000000 16 O 3.599168 3.721399 5.086680 3.678908 1.407133 17 O 3.360242 4.985770 6.300264 3.970044 1.408651 18 H 1.080499 3.725613 5.558322 1.801874 3.084523 19 H 4.025390 5.604022 5.925659 5.104435 4.675656 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 4.077335 3.123611 0.000000 19 H 5.516502 3.784739 3.730612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158845 0.6642052 0.5742779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7649775983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130190611236E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000143940 -0.000030365 0.000140096 2 6 -0.000141160 0.000018014 0.000140735 3 6 -0.000073771 0.000062824 -0.000036492 4 6 -0.000034451 0.000023413 -0.000045534 5 6 -0.000002492 0.000011888 -0.000098592 6 6 -0.000034640 0.000024847 0.000002697 7 1 -0.000028274 -0.000004545 -0.000041160 8 1 0.000001793 -0.000009416 0.000033597 9 1 -0.000006683 -0.000020975 0.000029373 10 6 -0.000038608 -0.000026449 -0.000157448 11 6 -0.000056634 0.000053697 -0.000018133 12 1 -0.000001249 0.000024300 -0.000023267 13 1 -0.000000422 0.000006199 -0.000002346 14 1 -0.000002449 0.000006285 -0.000002251 15 16 0.000263909 -0.000105080 0.000010907 16 8 0.000092319 0.000061182 -0.000071626 17 8 0.000220577 -0.000095025 0.000149629 18 1 -0.000011215 0.000002309 -0.000000676 19 1 -0.000002612 -0.000003106 -0.000009509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263909 RMS 0.000075600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064850622 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.56383 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016801 0.121023 -0.657372 2 6 0 -2.322318 1.216260 -0.293913 3 6 0 -1.065027 1.126650 0.468052 4 6 0 -0.664615 -0.219543 0.957134 5 6 0 -1.445273 -1.368328 0.466682 6 6 0 -2.550016 -1.210321 -0.287541 7 1 0 0.636079 2.218047 1.183491 8 1 0 -3.937922 0.185994 -1.233934 9 1 0 -2.655060 2.218915 -0.563333 10 6 0 -0.318353 2.224509 0.673008 11 6 0 0.358335 -0.409227 1.809598 12 1 0 -1.084655 -2.357442 0.749344 13 1 0 -3.129154 -2.060464 -0.646019 14 1 0 0.646158 -1.380812 2.181934 15 16 0 2.287830 -0.406221 -0.432440 16 8 0 1.887327 -1.450381 -1.286335 17 8 0 2.388659 0.998308 -0.467920 18 1 0 0.940542 0.396107 2.233804 19 1 0 -0.596033 3.206986 0.319064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467243 1.472889 0.000000 4 C 2.873220 2.524802 1.487201 0.000000 5 C 2.439541 2.833338 2.523788 1.472982 0.000000 6 C 1.458472 2.437249 2.870113 2.466900 1.346950 7 H 4.596718 3.455201 2.144006 2.772162 4.208078 8 H 1.088627 2.134306 3.469167 3.959770 3.394305 9 H 2.130927 1.090240 2.187465 3.495679 3.923369 10 C 3.670992 2.442822 1.343436 2.484756 3.771073 11 C 4.214100 3.775296 2.486890 1.345028 2.444647 12 H 3.443084 3.923205 3.495484 2.188658 1.090087 13 H 2.184409 3.392917 3.957206 3.468868 2.133685 14 H 4.871800 4.656871 3.486103 2.137009 2.704872 15 S 5.335512 4.889284 3.795027 3.268440 3.958552 16 O 5.188003 5.081041 4.293641 3.613934 3.766434 17 O 5.479463 4.719225 3.580568 3.582795 4.601465 18 H 4.908679 4.208118 2.770177 2.141364 3.453702 19 H 4.041869 2.705326 2.137744 3.486106 4.655802 6 7 8 9 10 6 C 0.000000 7 H 4.906001 0.000000 8 H 2.184408 5.558297 0.000000 9 H 3.441912 3.725989 2.495638 0.000000 10 C 4.207259 1.082393 4.570913 2.643629 0.000000 11 C 3.673996 2.715091 5.298603 4.649568 2.947254 12 H 2.130329 4.907597 4.306227 5.013216 4.646215 13 H 1.089335 5.985795 2.458928 4.306355 5.291638 14 H 4.042636 3.734805 5.927632 5.602907 4.025602 15 S 4.906356 3.496613 6.305006 5.598272 3.864576 16 O 4.554694 4.595979 6.050950 5.883855 4.712628 17 O 5.413049 2.699345 6.424349 5.190192 3.183269 18 H 4.595844 2.124928 5.989053 4.906624 2.713660 19 H 4.868123 1.800927 4.765125 2.448367 1.080576 11 12 13 14 15 11 C 0.000000 12 H 2.646110 0.000000 13 H 4.573753 2.493033 0.000000 14 H 1.079562 2.449865 4.765735 0.000000 15 S 2.957989 4.071551 5.667968 3.237262 0.000000 16 O 3.606469 3.714757 5.093848 3.684322 1.407056 17 O 3.360128 4.980632 6.311424 3.964624 1.408590 18 H 1.080499 3.726536 5.557927 1.801885 3.093182 19 H 4.026103 5.602388 5.924029 5.105019 4.683663 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 4.086232 3.123941 0.000000 19 H 5.516833 3.795523 3.732069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207310 0.6609456 0.5713138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6117790243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-endo-IRC-pm6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130584127315E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 -0.000141407 -0.000028388 0.000141829 2 6 -0.000128303 0.000018755 0.000140432 3 6 -0.000062469 0.000066523 -0.000042104 4 6 -0.000031352 0.000019721 -0.000048303 5 6 -0.000009400 0.000009962 -0.000098881 6 6 -0.000037107 0.000026072 0.000008130 7 1 -0.000030885 -0.000006535 -0.000043642 8 1 0.000003956 -0.000009149 0.000034904 9 1 -0.000004710 -0.000020601 0.000029165 10 6 -0.000029044 -0.000041539 -0.000168913 11 6 -0.000052426 0.000045788 -0.000022489 12 1 -0.000002493 0.000023846 -0.000023068 13 1 -0.000001403 0.000005842 -0.000001748 14 1 -0.000002420 0.000005294 -0.000002457 15 16 0.000251936 -0.000093500 0.000019821 16 8 0.000093278 0.000066101 -0.000066511 17 8 0.000195823 -0.000086305 0.000155805 18 1 -0.000010258 0.000001874 -0.000001207 19 1 -0.000001316 -0.000003760 -0.000010762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251936 RMS 0.000073379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070766985 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.82942 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82942 2 -0.00761 -9.56383 3 -0.00757 -9.29825 4 -0.00753 -9.03267 5 -0.00748 -8.76709 6 -0.00744 -8.50150 7 -0.00739 -8.23590 8 -0.00733 -7.97029 9 -0.00727 -7.70465 10 -0.00721 -7.43901 11 -0.00714 -7.17335 12 -0.00706 -6.90768 13 -0.00698 -6.64201 14 -0.00689 -6.37633 15 -0.00679 -6.11064 16 -0.00668 -5.84496 17 -0.00655 -5.57927 18 -0.00642 -5.31359 19 -0.00627 -5.04790 20 -0.00611 -4.78222 21 -0.00594 -4.51653 22 -0.00574 -4.25085 23 -0.00553 -3.98516 24 -0.00529 -3.71948 25 -0.00503 -3.45379 26 -0.00474 -3.18811 27 -0.00442 -2.92242 28 -0.00407 -2.65673 29 -0.00369 -2.39105 30 -0.00327 -2.12536 31 -0.00283 -1.85968 32 -0.00235 -1.59400 33 -0.00186 -1.32831 34 -0.00136 -1.06263 35 -0.00087 -0.79696 36 -0.00045 -0.53130 37 -0.00013 -0.26567 38 0.00000 0.00000 39 -0.00017 0.26566 40 -0.00079 0.53125 41 -0.00204 0.79688 42 -0.00412 1.06254 43 -0.00716 1.32822 44 -0.01120 1.59391 45 -0.01614 1.85960 46 -0.02177 2.12530 47 -0.02783 2.39100 48 -0.03403 2.65669 49 -0.04006 2.92237 50 -0.04563 3.18800 51 -0.05047 3.45350 52 -0.05438 3.71865 53 -0.05737 3.98315 54 -0.05959 4.24743 55 -0.06128 4.51190 56 -0.06260 4.77639 57 -0.06368 5.04127 58 -0.06460 5.30653 59 -0.06541 5.57196 60 -0.06612 5.83745 61 -0.06675 6.10297 62 -0.06731 6.36850 63 -0.06782 6.63404 64 -0.06828 6.89961 65 -0.06869 7.16521 66 -0.06906 7.43082 67 -0.06940 7.69646 68 -0.06971 7.96212 69 -0.06998 8.22780 70 -0.07024 8.49348 71 -0.07046 8.75917 72 -0.07066 9.02487 73 -0.07085 9.29058 74 -0.07101 9.55629 75 -0.07115 9.82200 76 -0.07127 10.08771 77 -0.07138 10.35342 78 -0.07147 10.61912 79 -0.07154 10.88482 80 -0.07161 11.15051 81 -0.07167 11.41620 82 -0.07172 11.68189 83 -0.07176 11.94758 84 -0.07180 12.21328 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016801 0.121023 -0.657372 2 6 0 -2.322318 1.216260 -0.293913 3 6 0 -1.065027 1.126650 0.468052 4 6 0 -0.664615 -0.219543 0.957134 5 6 0 -1.445273 -1.368328 0.466682 6 6 0 -2.550016 -1.210321 -0.287541 7 1 0 0.636079 2.218047 1.183491 8 1 0 -3.937922 0.185994 -1.233934 9 1 0 -2.655060 2.218915 -0.563333 10 6 0 -0.318353 2.224509 0.673008 11 6 0 0.358335 -0.409227 1.809598 12 1 0 -1.084655 -2.357442 0.749344 13 1 0 -3.129154 -2.060464 -0.646019 14 1 0 0.646158 -1.380812 2.181934 15 16 0 2.287830 -0.406221 -0.432440 16 8 0 1.887327 -1.450381 -1.286335 17 8 0 2.388659 0.998308 -0.467920 18 1 0 0.940542 0.396107 2.233804 19 1 0 -0.596033 3.206986 0.319064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467243 1.472889 0.000000 4 C 2.873220 2.524802 1.487201 0.000000 5 C 2.439541 2.833338 2.523788 1.472982 0.000000 6 C 1.458472 2.437249 2.870113 2.466900 1.346950 7 H 4.596718 3.455201 2.144006 2.772162 4.208078 8 H 1.088627 2.134306 3.469167 3.959770 3.394305 9 H 2.130927 1.090240 2.187465 3.495679 3.923369 10 C 3.670992 2.442822 1.343436 2.484756 3.771073 11 C 4.214100 3.775296 2.486890 1.345028 2.444647 12 H 3.443084 3.923205 3.495484 2.188658 1.090087 13 H 2.184409 3.392917 3.957206 3.468868 2.133685 14 H 4.871800 4.656871 3.486103 2.137009 2.704872 15 S 5.335512 4.889284 3.795027 3.268440 3.958552 16 O 5.188003 5.081041 4.293641 3.613934 3.766434 17 O 5.479463 4.719225 3.580568 3.582795 4.601465 18 H 4.908679 4.208118 2.770177 2.141364 3.453702 19 H 4.041869 2.705326 2.137744 3.486106 4.655802 6 7 8 9 10 6 C 0.000000 7 H 4.906001 0.000000 8 H 2.184408 5.558297 0.000000 9 H 3.441912 3.725989 2.495638 0.000000 10 C 4.207259 1.082393 4.570913 2.643629 0.000000 11 C 3.673996 2.715091 5.298603 4.649568 2.947254 12 H 2.130329 4.907597 4.306227 5.013216 4.646215 13 H 1.089335 5.985795 2.458928 4.306355 5.291638 14 H 4.042636 3.734805 5.927632 5.602907 4.025602 15 S 4.906356 3.496613 6.305006 5.598272 3.864576 16 O 4.554694 4.595979 6.050950 5.883855 4.712628 17 O 5.413049 2.699345 6.424349 5.190192 3.183269 18 H 4.595844 2.124928 5.989053 4.906624 2.713660 19 H 4.868123 1.800927 4.765125 2.448367 1.080576 11 12 13 14 15 11 C 0.000000 12 H 2.646110 0.000000 13 H 4.573753 2.493033 0.000000 14 H 1.079562 2.449865 4.765735 0.000000 15 S 2.957989 4.071551 5.667968 3.237262 0.000000 16 O 3.606469 3.714757 5.093848 3.684322 1.407056 17 O 3.360128 4.980632 6.311424 3.964624 1.408590 18 H 1.080499 3.726536 5.557927 1.801885 3.093182 19 H 4.026103 5.602388 5.924029 5.105019 4.683663 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 4.086232 3.123941 0.000000 19 H 5.516833 3.795523 3.732069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207310 0.6609456 0.5713138 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901481 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110234 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834798 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317295 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839112 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855093 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571776 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582264 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.155992 2 C -0.148145 3 C 0.015903 4 C 0.098519 5 C -0.194933 6 C -0.110234 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317295 11 C -0.428343 12 H 0.156050 13 H 0.146371 14 H 0.160888 15 S 1.144907 16 O -0.571776 17 O -0.582264 18 H 0.165521 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006877 2 C 0.002286 3 C 0.015903 4 C 0.098519 5 C -0.038883 6 C 0.036136 10 C 0.003983 11 C -0.101935 15 S 1.144907 16 O -0.571776 17 O -0.582264 APT charges: 1 1 C -0.155992 2 C -0.148145 3 C 0.015903 4 C 0.098519 5 C -0.194933 6 C -0.110234 7 H 0.165202 8 H 0.149115 9 H 0.150431 10 C -0.317295 11 C -0.428343 12 H 0.156050 13 H 0.146371 14 H 0.160888 15 S 1.144907 16 O -0.571776 17 O -0.582264 18 H 0.165521 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006877 2 C 0.002286 3 C 0.015903 4 C 0.098519 5 C -0.038883 6 C 0.036136 10 C 0.003983 11 C -0.101935 15 S 1.144907 16 O -0.571776 17 O -0.582264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2631 Z= 1.4871 Tot= 1.5156 N-N= 3.286117790243D+02 E-N=-5.858638460316D+02 KE=-3.419243047542D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.854 120.058 34.986 10.023 44.915 This type of calculation cannot be archived. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 43 minutes 41.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:45:05 2018.