Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8968. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ ts_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------------- funky_exo_ts_irc ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39342 -2.05586 0.57762 C 0.90345 -1.39209 -0.53566 C 1.41983 -0.00454 -0.38983 C 0.77642 0.80027 0.68226 C -0.27038 0.09782 1.45648 C -0.21799 -1.28243 1.58564 H 0.3291 -3.13814 0.60087 H 1.19548 -1.9418 -1.43253 H -0.82095 0.69989 2.17999 H -0.74857 -1.78298 2.39617 C 1.11759 2.06787 0.95809 H 0.64795 2.65259 1.73528 H 1.88097 2.61254 0.42318 C 2.4054 0.44523 -1.17845 H 2.82531 1.43879 -1.09906 H 2.86103 -0.14599 -1.95986 O -0.79477 -0.81507 -1.21489 S -1.61968 0.12344 -0.4376 O -1.88296 1.51163 -0.63254 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 =1000 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 0.393419 -2.055859 0.577617 2 6 0 0.903448 -1.392089 -0.535660 3 6 0 1.419828 -0.004539 -0.389831 4 6 0 0.776417 0.800273 0.682261 5 6 0 -0.270384 0.097816 1.456480 6 6 0 -0.217989 -1.282425 1.585644 7 1 0 0.329099 -3.138138 0.600868 8 1 0 1.195478 -1.941797 -1.432530 9 1 0 -0.820947 0.699887 2.179985 10 1 0 -0.748573 -1.782976 2.396168 11 6 0 1.117589 2.067871 0.958091 12 1 0 0.647947 2.652585 1.735278 13 1 0 1.880969 2.612538 0.423182 14 6 0 2.405401 0.445232 -1.178445 15 1 0 2.825305 1.438789 -1.099060 16 1 0 2.861031 -0.145991 -1.959857 17 8 0 -0.794770 -0.815074 -1.214889 18 16 0 -1.619677 0.123438 -0.437599 19 8 0 -1.882961 1.511627 -0.632535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.489455 1.487686 0.000000 4 C 2.883596 2.511159 1.486971 0.000000 5 C 2.418957 2.750695 2.505226 1.479410 0.000000 6 C 1.410014 2.401995 2.866695 2.478422 1.387261 7 H 1.084438 2.161078 3.462747 3.964568 3.400419 8 H 2.167256 1.091713 2.211453 3.488109 3.828205 9 H 3.411217 3.837268 3.481558 2.191991 1.090444 10 H 2.164657 3.387858 3.953048 3.454887 2.156167 11 C 4.204085 3.774715 2.490607 1.341374 2.460890 12 H 4.855348 4.645625 3.488868 2.134575 2.729085 13 H 4.902100 4.232253 2.778981 2.138098 3.466966 14 C 3.658863 2.458614 1.339985 2.498373 3.771386 15 H 4.575793 3.467683 2.135783 2.789041 4.232291 16 H 4.021875 2.722724 2.135897 3.495972 4.640750 17 O 2.482825 1.917875 2.498426 2.945701 2.871334 18 S 3.135690 2.944927 3.042573 2.730102 2.325679 19 O 4.401515 4.025547 3.642263 3.050738 2.993869 6 7 8 9 10 6 C 0.000000 7 H 2.170889 0.000000 8 H 3.397357 2.513275 0.000000 9 H 2.155542 4.306582 4.908638 0.000000 10 H 1.090422 2.494182 4.296916 2.493307 0.000000 11 C 3.660884 5.277486 4.668894 2.668769 4.514382 12 H 4.031940 5.909401 5.607419 2.483635 4.696940 13 H 4.574678 5.959039 4.965434 3.747658 5.488871 14 C 4.184156 4.507497 2.688193 4.664035 5.262159 15 H 4.886131 5.483526 3.767745 4.959160 5.947184 16 H 4.831400 4.681980 2.505406 5.604531 5.889305 17 O 2.897254 3.155421 2.297381 3.717655 3.738810 18 S 2.834553 3.938784 3.630452 2.796785 3.524695 19 O 3.936899 5.294791 4.694988 3.114011 4.616740 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.079601 1.800984 0.000000 14 C 2.975937 4.055963 2.745442 0.000000 15 H 2.746618 3.774607 2.141653 1.081562 0.000000 16 H 4.056500 5.136515 3.774769 1.080624 1.803822 17 O 4.085380 4.775937 4.646653 3.439592 4.265942 18 S 3.636124 4.032381 4.380763 4.105321 4.682472 19 O 3.441337 3.648811 4.061245 4.452557 4.731883 16 17 18 19 16 H 0.000000 17 O 3.790453 0.000000 18 S 4.739895 1.471549 0.000000 19 O 5.197590 2.633787 1.426319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954924 1.1016811 0.9364971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5572883298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542315375E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16840 -1.10720 -1.07129 -1.01437 -0.99007 Alpha occ. eigenvalues -- -0.89904 -0.84811 -0.77213 -0.74855 -0.71660 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02236 0.02839 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17303 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877224 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930406 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345815 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005681 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833270 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856822 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832227 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838981 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841046 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319836 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610871 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830029 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612465 Mulliken charges: 1 1 C -0.339758 2 C 0.122776 3 C -0.021879 4 C 0.069594 5 C -0.345815 6 C -0.005681 7 H 0.166730 8 H 0.143178 9 H 0.167773 10 H 0.136612 11 C -0.358027 12 H 0.161019 13 H 0.158954 14 C -0.319836 15 H 0.161127 16 H 0.156598 17 O -0.610871 18 S 1.169971 19 O -0.612465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173028 2 C 0.265954 3 C -0.021879 4 C 0.069594 5 C -0.178042 6 C 0.130931 11 C -0.038054 14 C -0.002111 17 O -0.610871 18 S 1.169971 19 O -0.612465 APT charges: 1 1 C -0.339758 2 C 0.122776 3 C -0.021879 4 C 0.069594 5 C -0.345815 6 C -0.005681 7 H 0.166730 8 H 0.143178 9 H 0.167773 10 H 0.136612 11 C -0.358027 12 H 0.161019 13 H 0.158954 14 C -0.319836 15 H 0.161127 16 H 0.156598 17 O -0.610871 18 S 1.169971 19 O -0.612465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173028 2 C 0.265954 3 C -0.021879 4 C 0.069594 5 C -0.178042 6 C 0.130931 11 C -0.038054 14 C -0.002111 17 O -0.610871 18 S 1.169971 19 O -0.612465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6166 Y= -1.0783 Z= 1.4855 Tot= 1.9364 N-N= 3.495572883298D+02 E-N=-6.274481974708D+02 KE=-3.453930523665D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.746 -17.897 123.305 -17.779 5.512 75.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012669 0.000010568 0.000031669 2 6 -0.000032471 0.000011361 -0.000022889 3 6 0.000002051 -0.000002109 -0.000001956 4 6 -0.000006286 0.000002508 -0.000012709 5 6 -0.000001318 0.000011866 0.000010799 6 6 0.000014104 -0.000037964 -0.000009025 7 1 0.000000568 0.000000385 0.000002011 8 1 0.000008162 -0.000004861 0.000003013 9 1 -0.000001073 0.000004188 0.000003191 10 1 -0.000001026 0.000000096 -0.000000332 11 6 0.000002239 -0.000000912 0.000004430 12 1 -0.000000847 0.000000446 0.000000045 13 1 0.000000912 0.000000318 0.000000424 14 6 0.000004521 -0.000003288 0.000003168 15 1 0.000000811 -0.000000106 -0.000000162 16 1 -0.000000109 0.000000230 -0.000000022 17 8 0.000013211 -0.000004935 -0.000002244 18 16 -0.000023142 0.000006864 -0.000014635 19 8 0.000007025 0.000005345 0.000005223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037964 RMS 0.000010673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437534 -2.052427 0.597786 2 6 0 0.927474 -1.379802 -0.531963 3 6 0 1.466641 -0.000227 -0.374326 4 6 0 0.823780 0.803594 0.698711 5 6 0 -0.235315 0.102918 1.457891 6 6 0 -0.169000 -1.283673 1.599736 7 1 0 0.391820 -3.135360 0.621394 8 1 0 1.227204 -1.935217 -1.423514 9 1 0 -0.778712 0.701403 2.189711 10 1 0 -0.689121 -1.777324 2.421354 11 6 0 1.166117 2.070421 0.975684 12 1 0 0.695102 2.655336 1.751789 13 1 0 1.931537 2.614264 0.443191 14 6 0 2.454231 0.446554 -1.161359 15 1 0 2.879181 1.437931 -1.077665 16 1 0 2.907208 -0.143879 -1.944929 17 8 0 -0.727654 -0.819640 -1.190923 18 16 0 -1.568109 0.124870 -0.414271 19 8 0 -1.832727 1.513543 -0.616244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403139 0.000000 3 C 2.493108 1.489556 0.000000 4 C 2.883787 2.508491 1.486878 0.000000 5 C 2.416198 2.740448 2.502861 1.479522 0.000000 6 C 1.400988 2.399091 2.866963 2.480755 1.395404 7 H 1.084154 2.167750 3.460600 3.963323 3.402861 8 H 2.173240 1.092331 2.214116 3.488220 3.820399 9 H 3.405445 3.827531 3.479681 2.191234 1.090424 10 H 2.161119 3.390205 3.952368 3.452175 2.160905 11 C 4.203749 3.772795 2.490065 1.341178 2.463251 12 H 4.853977 4.642398 3.488217 2.134123 2.732562 13 H 4.902442 4.232213 2.778493 2.137975 3.468677 14 C 3.661497 2.462255 1.339540 2.499141 3.769909 15 H 4.577267 3.470817 2.135007 2.789725 4.232185 16 H 4.025822 2.728246 2.136040 3.496743 4.638486 17 O 2.465139 1.867475 2.480564 2.934716 2.847758 18 S 3.128496 2.916475 3.037590 2.724065 2.298219 19 O 4.398192 3.999657 3.638111 3.047977 2.973823 6 7 8 9 10 6 C 0.000000 7 H 2.168044 0.000000 8 H 3.393219 2.513933 0.000000 9 H 2.158783 4.307030 4.902128 0.000000 10 H 1.090539 2.500510 4.298866 2.491139 0.000000 11 C 3.663594 5.274960 4.669584 2.670287 4.509658 12 H 4.035540 5.907786 5.607037 2.486315 4.691788 13 H 4.576436 5.954885 4.967740 3.748976 5.483341 14 C 4.183141 4.501317 2.692054 4.663318 5.259480 15 H 4.885388 5.476199 3.771839 4.959678 5.942540 16 H 4.829787 4.675698 2.510613 5.603192 5.887798 17 O 2.883609 3.146470 2.262760 3.707407 3.737271 18 S 2.828024 3.942464 3.616117 2.781413 3.525867 19 O 3.937381 5.300250 4.680684 3.105463 4.622190 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 H 1.079435 1.800802 0.000000 14 C 2.977101 4.057054 2.747135 0.000000 15 H 2.747885 3.775988 2.143546 1.081857 0.000000 16 H 4.057647 5.137582 3.776559 1.080640 1.804178 17 O 4.078358 4.770666 4.640401 3.424692 4.256608 18 S 3.632236 4.027058 4.379479 4.103760 4.684294 19 O 3.440554 3.647080 4.062471 4.451250 4.735050 16 17 18 19 16 H 0.000000 17 O 3.773248 0.000000 18 S 4.737468 1.483797 0.000000 19 O 5.194173 2.644841 1.428015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978544 1.1073980 0.9395167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8901046628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.090625 0.004519 0.031537 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907680660077E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032777 0.000026346 0.001298916 2 6 -0.005390353 0.002587718 -0.003287986 3 6 -0.000017166 0.000347359 -0.000214394 4 6 -0.000026764 0.000193237 0.000041487 5 6 -0.002869191 0.001052555 -0.003496372 6 6 0.000271423 -0.001399352 -0.000546032 7 1 0.000317926 0.000081256 0.000074138 8 1 -0.000162694 0.000027404 -0.000097232 9 1 -0.000060391 -0.000021466 -0.000089389 10 1 0.000278416 0.000108179 0.000123133 11 6 0.000118618 0.000009136 0.000186233 12 1 -0.000012096 0.000006843 0.000000017 13 1 0.000039348 -0.000006781 0.000048321 14 6 0.000155321 -0.000219037 0.000120255 15 1 0.000086893 -0.000064917 0.000067363 16 1 -0.000028414 -0.000001646 -0.000019832 17 8 0.006078933 -0.002669987 0.001571987 18 16 0.001604195 -0.000035196 0.004294025 19 8 0.000648771 -0.000021653 -0.000074636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078933 RMS 0.001577451 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 = 0.000006238 at pt 44 Maximum DWI gradient std dev = 0.035456600 at pt 38 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433516 -2.051742 0.602286 2 6 0 0.903644 -1.369304 -0.545226 3 6 0 1.466407 0.001432 -0.374964 4 6 0 0.823896 0.804302 0.698959 5 6 0 -0.247752 0.106138 1.442664 6 6 0 -0.167894 -1.288289 1.597394 7 1 0 0.408272 -3.134935 0.625575 8 1 0 1.215929 -1.932421 -1.428718 9 1 0 -0.782073 0.700302 2.184671 10 1 0 -0.676585 -1.773637 2.430848 11 6 0 1.166713 2.070640 0.976405 12 1 0 0.694434 2.655733 1.751526 13 1 0 1.933439 2.614012 0.445634 14 6 0 2.455098 0.445748 -1.161031 15 1 0 2.883957 1.435441 -1.074028 16 1 0 2.905849 -0.143940 -1.946463 17 8 0 -0.708143 -0.827868 -1.185467 18 16 0 -1.565295 0.124437 -0.407472 19 8 0 -1.830675 1.513745 -0.616513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415459 0.000000 3 C 2.497479 1.491512 0.000000 4 C 2.884220 2.505777 1.486852 0.000000 5 C 2.413877 2.730265 2.500615 1.479513 0.000000 6 C 1.390969 2.396994 2.867842 2.483902 1.405256 7 H 1.083738 2.175688 3.457965 3.961782 3.406252 8 H 2.179767 1.093243 2.216512 3.488603 3.813518 9 H 3.399315 3.818016 3.477903 2.190272 1.090461 10 H 2.157152 3.393762 3.951691 3.449152 2.166554 11 C 4.203757 3.770647 2.489505 1.340937 2.465234 12 H 4.852746 4.638940 3.487580 2.133649 2.735607 13 H 4.903424 4.231914 2.777963 2.137829 3.470029 14 C 3.665178 2.465895 1.338965 2.499788 3.768283 15 H 4.579862 3.473884 2.134133 2.790281 4.231830 16 H 4.030913 2.733827 2.136057 3.497420 4.636154 17 O 2.448941 1.816843 2.464411 2.926120 2.826906 18 S 3.122597 2.888927 3.034370 2.719309 2.271400 19 O 4.395990 3.974111 3.635408 3.046396 2.954186 6 7 8 9 10 6 C 0.000000 7 H 2.164833 0.000000 8 H 3.389281 2.513657 0.000000 9 H 2.162546 4.307754 4.896920 0.000000 10 H 1.090400 2.507799 4.301520 2.488394 0.000000 11 C 3.667316 5.272222 4.670282 2.671235 4.504622 12 H 4.040133 5.906055 5.606877 2.488251 4.686201 13 H 4.579314 5.950539 4.969716 3.749739 5.477660 14 C 4.182808 4.494746 2.694973 4.662381 5.256872 15 H 4.885591 5.468638 3.775000 4.959770 5.937996 16 H 4.828702 4.668975 2.514470 5.601766 5.886476 17 O 2.871963 3.138282 2.231874 3.701162 3.738075 18 S 2.822767 3.947868 3.606773 2.768441 3.528251 19 O 3.939242 5.307155 4.670924 3.099659 4.628738 11 12 13 14 15 11 C 0.000000 12 H 1.079905 0.000000 13 H 1.079278 1.800619 0.000000 14 C 2.978061 4.057951 2.748613 0.000000 15 H 2.748941 3.777152 2.145201 1.082120 0.000000 16 H 4.058585 5.138448 3.778096 1.080653 1.804458 17 O 4.073097 4.767455 4.635190 3.410101 4.247137 18 S 3.628593 4.021829 4.378004 4.103005 4.686030 19 O 3.439746 3.645260 4.062918 4.450277 4.737427 16 17 18 19 16 H 0.000000 17 O 3.756037 0.000000 18 S 4.736206 1.498956 0.000000 19 O 5.191469 2.658371 1.429791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995726 1.1124563 0.9420375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1670606338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000202 0.000029 0.000093 Rot= 1.000000 0.000021 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754375995990E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.002044262 0.000093596 0.002286095 2 6 -0.012136964 0.005490782 -0.006923574 3 6 -0.000032328 0.000800827 -0.000350305 4 6 0.000116701 0.000389217 0.000135412 5 6 -0.006401588 0.001872894 -0.007844273 6 6 0.000413707 -0.002489937 -0.000955612 7 1 0.000728280 0.000101987 0.000170725 8 1 -0.000439915 0.000118723 -0.000187752 9 1 -0.000146828 -0.000057668 -0.000226944 10 1 0.000600435 0.000212904 0.000354616 11 6 0.000276171 0.000075890 0.000380015 12 1 -0.000031236 0.000022303 -0.000008597 13 1 0.000087795 -0.000009753 0.000098464 14 6 0.000401147 -0.000412820 0.000204318 15 1 0.000197941 -0.000120853 0.000148061 16 1 -0.000064794 0.000000316 -0.000057624 17 8 0.013475911 -0.005900598 0.003346893 18 16 0.003595224 -0.000311403 0.009620829 19 8 0.001404602 0.000123592 -0.000190747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013475911 RMS 0.003470191 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 = 0.000004254 at pt 70 Maximum DWI gradient std dev = 0.011237045 at pt 67 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429548 -2.051309 0.606739 2 6 0 0.880028 -1.358734 -0.558475 3 6 0 1.466398 0.002986 -0.375488 4 6 0 0.824240 0.804980 0.699267 5 6 0 -0.260153 0.109543 1.427400 6 6 0 -0.166996 -1.292967 1.595388 7 1 0 0.425320 -3.134362 0.629659 8 1 0 1.206138 -1.929828 -1.433150 9 1 0 -0.785361 0.699237 2.179648 10 1 0 -0.663491 -1.769553 2.440757 11 6 0 1.167277 2.070858 0.977116 12 1 0 0.693713 2.656212 1.751204 13 1 0 1.935277 2.613792 0.447926 14 6 0 2.455931 0.445000 -1.160696 15 1 0 2.888511 1.433051 -1.070689 16 1 0 2.904458 -0.143963 -1.947951 17 8 0 -0.688570 -0.836529 -1.180872 18 16 0 -1.562745 0.124176 -0.400415 19 8 0 -1.828666 1.514097 -0.616809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428397 0.000000 3 C 2.501990 1.493853 0.000000 4 C 2.884914 2.503336 1.486829 0.000000 5 C 2.412147 2.720212 2.498548 1.479770 0.000000 6 C 1.381439 2.395770 2.869116 2.487362 1.415604 7 H 1.083304 2.184325 3.455013 3.960101 3.410159 8 H 2.186092 1.094327 2.218592 3.488872 3.806808 9 H 3.393457 3.808686 3.476192 2.189412 1.090624 10 H 2.153542 3.398031 3.950894 3.445918 2.172688 11 C 4.204008 3.768641 2.488997 1.340642 2.467199 12 H 4.851838 4.635636 3.487043 2.133229 2.738655 13 H 4.904651 4.231709 2.777439 2.137610 3.471390 14 C 3.669007 2.469736 1.338321 2.500292 3.766680 15 H 4.582687 3.477129 2.133259 2.790776 4.231573 16 H 4.036036 2.739457 2.135942 3.497937 4.633791 17 O 2.433399 1.766515 2.448941 2.918574 2.807432 18 S 3.117102 2.862018 3.031669 2.714865 2.244519 19 O 4.394169 3.948871 3.633062 3.045130 2.934586 6 7 8 9 10 6 C 0.000000 7 H 2.161991 0.000000 8 H 3.385724 2.513117 0.000000 9 H 2.166245 4.308677 4.891867 0.000000 10 H 1.090087 2.515609 4.304457 2.485549 0.000000 11 C 3.671222 5.269302 4.670801 2.672119 4.499191 12 H 4.044888 5.904290 5.606643 2.490175 4.680265 13 H 4.582466 5.945945 4.971375 3.750500 5.471625 14 C 4.182855 4.487826 2.697410 4.661384 5.254094 15 H 4.886232 5.460746 3.777659 4.959890 5.933266 16 H 4.827970 4.661832 2.517662 5.600252 5.885028 17 O 2.861467 3.130305 2.202013 3.696085 3.739968 18 S 2.817737 3.953672 3.598914 2.755313 3.530882 19 O 3.941392 5.314349 4.662302 3.093971 4.635590 11 12 13 14 15 11 C 0.000000 12 H 1.079868 0.000000 13 H 1.079186 1.800504 0.000000 14 C 2.978973 4.058821 2.749982 0.000000 15 H 2.750082 3.778405 2.146857 1.082345 0.000000 16 H 4.059464 5.139273 3.779518 1.080660 1.804665 17 O 4.068658 4.765188 4.630580 3.395675 4.237764 18 S 3.624939 4.016500 4.376532 4.102524 4.687867 19 O 3.438932 3.643393 4.063282 4.449331 4.739655 16 17 18 19 16 H 0.000000 17 O 3.738703 0.000000 18 S 4.735257 1.515338 0.000000 19 O 5.188792 2.672720 1.431580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010687 1.1172226 0.9443504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4244383342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000227 0.000034 0.000100 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483376542024E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002940654 0.000106439 0.003183704 2 6 -0.018861724 0.008397734 -0.010475248 3 6 0.000050396 0.001203707 -0.000431320 4 6 0.000354277 0.000573493 0.000215347 5 6 -0.009978717 0.002688357 -0.012258668 6 6 0.000448562 -0.003517272 -0.001207868 7 1 0.001180985 0.000126681 0.000265952 8 1 -0.000615721 0.000181284 -0.000245329 9 1 -0.000238524 -0.000080088 -0.000359986 10 1 0.000948617 0.000336988 0.000619394 11 6 0.000427933 0.000140505 0.000597276 12 1 -0.000054911 0.000041282 -0.000020244 13 1 0.000137298 -0.000014341 0.000150704 14 6 0.000663731 -0.000593278 0.000301979 15 1 0.000304672 -0.000179155 0.000218908 16 1 -0.000102926 0.000003135 -0.000094134 17 8 0.020867442 -0.009405959 0.004431273 18 16 0.005225315 -0.000406385 0.015448561 19 8 0.002183951 0.000396874 -0.000340302 ------------------------------------------------------------------- Cartesian Forces: Max 0.020867442 RMS 0.005377036 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 = 0.000004339 at pt 26 Maximum DWI gradient std dev = 0.006968984 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91517 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425848 -2.051023 0.610829 2 6 0 0.856487 -1.348227 -0.571533 3 6 0 1.466491 0.004473 -0.375970 4 6 0 0.824735 0.805667 0.699526 5 6 0 -0.272693 0.112907 1.411976 6 6 0 -0.166371 -1.297369 1.593774 7 1 0 0.443242 -3.133509 0.633692 8 1 0 1.197525 -1.927309 -1.436865 9 1 0 -0.789048 0.698266 2.174202 10 1 0 -0.649677 -1.764950 2.451134 11 6 0 1.167819 2.071055 0.977884 12 1 0 0.692863 2.656806 1.750803 13 1 0 1.937264 2.613497 0.450304 14 6 0 2.456784 0.444255 -1.160318 15 1 0 2.893133 1.430563 -1.067440 16 1 0 2.902942 -0.143975 -1.949454 17 8 0 -0.669032 -0.845440 -1.177060 18 16 0 -1.560354 0.123989 -0.393017 19 8 0 -1.826588 1.514541 -0.617156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441302 0.000000 3 C 2.506347 1.496712 0.000000 4 C 2.885768 2.501171 1.486759 0.000000 5 C 2.410889 2.710031 2.496652 1.480490 0.000000 6 C 1.372916 2.395283 2.870701 2.490930 1.425915 7 H 1.082867 2.193302 3.451578 3.958154 3.414309 8 H 2.191766 1.095647 2.220276 3.488882 3.799989 9 H 3.388023 3.799339 3.474505 2.188721 1.090989 10 H 2.150655 3.402749 3.949879 3.442397 2.179062 11 C 4.204376 3.766843 2.488551 1.340297 2.469383 12 H 4.851236 4.632527 3.486622 2.132907 2.741993 13 H 4.905904 4.231724 2.776934 2.137307 3.472992 14 C 3.672612 2.473987 1.337643 2.500644 3.765173 15 H 4.585359 3.480736 2.132409 2.791224 4.231569 16 H 4.040777 2.745336 2.135716 3.498265 4.631399 17 O 2.418417 1.716586 2.434042 2.911884 2.789018 18 S 3.111813 2.835561 3.029252 2.710532 2.217249 19 O 4.392569 3.923826 3.630819 3.043956 2.914884 6 7 8 9 10 6 C 0.000000 7 H 2.159814 0.000000 8 H 3.382575 2.512184 0.000000 9 H 2.169605 4.309781 4.886709 0.000000 10 H 1.089625 2.523989 4.307557 2.482650 0.000000 11 C 3.675006 5.266020 4.671061 2.673023 4.493182 12 H 4.049499 5.902372 5.606249 2.492229 4.673842 13 H 4.585595 5.940860 4.972680 3.751361 5.465015 14 C 4.183207 4.480315 2.699357 4.660361 5.251026 15 H 4.887150 5.452207 3.779797 4.960136 5.928167 16 H 4.827574 4.654039 2.520213 5.598634 5.883353 17 O 2.852093 3.122698 2.173011 3.691665 3.742949 18 S 2.812612 3.959776 3.592122 2.741409 3.533641 19 O 3.943523 5.321759 4.654408 3.087794 4.642692 11 12 13 14 15 11 C 0.000000 12 H 1.079857 0.000000 13 H 1.079180 1.800474 0.000000 14 C 2.979902 4.059732 2.751293 0.000000 15 H 2.751416 3.779862 2.148619 1.082511 0.000000 16 H 4.060335 5.140110 3.780877 1.080652 1.804776 17 O 4.064942 4.763704 4.626590 3.381467 4.228620 18 S 3.621238 4.011000 4.375177 4.102282 4.689939 19 O 3.438072 3.641378 4.063712 4.448349 4.741896 16 17 18 19 16 H 0.000000 17 O 3.721242 0.000000 18 S 4.734481 1.532635 0.000000 19 O 5.185957 2.687553 1.433441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024647 1.1217685 0.9465229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6709354043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106093340395E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003463716 0.000083361 0.003607039 2 6 -0.024151141 0.010640147 -0.013153249 3 6 0.000097487 0.001498553 -0.000512200 4 6 0.000570081 0.000741204 0.000190437 5 6 -0.013067856 0.003283172 -0.016028172 6 6 0.000301523 -0.004069153 -0.001202792 7 1 0.001599975 0.000173601 0.000337492 8 1 -0.000708475 0.000233262 -0.000265371 9 1 -0.000358016 -0.000087843 -0.000516278 10 1 0.001273229 0.000471533 0.000860042 11 6 0.000543253 0.000170665 0.000852776 12 1 -0.000083668 0.000062161 -0.000035375 13 1 0.000194062 -0.000029252 0.000212922 14 6 0.000912290 -0.000778406 0.000426332 15 1 0.000410096 -0.000240268 0.000283096 16 1 -0.000144545 0.000002960 -0.000127879 17 8 0.026659503 -0.012303541 0.004641000 18 16 0.006453078 -0.000459300 0.020965601 19 8 0.002962841 0.000607145 -0.000535422 ------------------------------------------------------------------- Cartesian Forces: Max 0.026659503 RMS 0.006931245 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 = 0.000008487 at pt 27 Maximum DWI gradient std dev = 0.005787511 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22025 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422507 -2.050788 0.614359 2 6 0 0.833107 -1.337906 -0.584250 3 6 0 1.466577 0.005918 -0.376464 4 6 0 0.825295 0.806388 0.699650 5 6 0 -0.285575 0.116112 1.396186 6 6 0 -0.166056 -1.301264 1.592532 7 1 0 0.462236 -3.132217 0.637663 8 1 0 1.189810 -1.924733 -1.439988 9 1 0 -0.793604 0.697463 2.167846 10 1 0 -0.634966 -1.759649 2.462023 11 6 0 1.168350 2.071212 0.978775 12 1 0 0.691814 2.657532 1.750304 13 1 0 1.939597 2.613021 0.453018 14 6 0 2.457698 0.443458 -1.159870 15 1 0 2.898094 1.427801 -1.064078 16 1 0 2.901214 -0.144009 -1.951035 17 8 0 -0.649690 -0.854439 -1.174049 18 16 0 -1.558015 0.123807 -0.385124 19 8 0 -1.824333 1.514991 -0.617593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453773 0.000000 3 C 2.510349 1.500108 0.000000 4 C 2.886688 2.499292 1.486612 0.000000 5 C 2.409999 2.699582 2.494888 1.481781 0.000000 6 C 1.365656 2.395422 2.872483 2.494436 1.435894 7 H 1.082409 2.202309 3.447469 3.955789 3.418512 8 H 2.196584 1.097219 2.221507 3.488544 3.792847 9 H 3.383066 3.789848 3.472774 2.188218 1.091568 10 H 2.148692 3.407768 3.948508 3.438440 2.185535 11 C 4.204755 3.765305 2.488182 1.339917 2.471952 12 H 4.850895 4.629647 3.486324 2.132704 2.745816 13 H 4.907006 4.232029 2.776468 2.136918 3.474984 14 C 3.675752 2.478688 1.336970 2.500855 3.763792 15 H 4.587621 3.484759 2.131621 2.791664 4.231923 16 H 4.044878 2.751465 2.135401 3.498403 4.628950 17 O 2.404009 1.667420 2.419699 2.905973 2.771400 18 S 3.106492 2.809576 3.026900 2.706070 2.189115 19 O 4.390988 3.898990 3.628434 3.042659 2.894813 6 7 8 9 10 6 C 0.000000 7 H 2.158453 0.000000 8 H 3.379832 2.510780 0.000000 9 H 2.172489 4.311038 4.881220 0.000000 10 H 1.089040 2.533000 4.310771 2.479739 0.000000 11 C 3.678441 5.262189 4.671022 2.674012 4.486365 12 H 4.053751 5.900159 5.605632 2.494530 4.666731 13 H 4.588452 5.935019 4.973616 3.752384 5.457538 14 C 4.183761 4.471962 2.700802 4.659311 5.247510 15 H 4.888188 5.442710 3.781405 4.960581 5.922478 16 H 4.827447 4.645358 2.522112 5.596868 5.881322 17 O 2.843858 3.115598 2.144764 3.687462 3.747085 18 S 2.807044 3.966005 3.586055 2.725997 3.536336 19 O 3.945355 5.329223 4.646837 3.080491 4.649935 11 12 13 14 15 11 C 0.000000 12 H 1.079868 0.000000 13 H 1.079259 1.800526 0.000000 14 C 2.980907 4.060738 2.752606 0.000000 15 H 2.753042 3.781621 2.150591 1.082616 0.000000 16 H 4.061257 5.141011 3.782247 1.080632 1.804797 17 O 4.061940 4.762921 4.623314 3.367580 4.219892 18 S 3.617413 4.005190 4.374009 4.102238 4.692365 19 O 3.437139 3.639139 4.064363 4.447251 4.744288 16 17 18 19 16 H 0.000000 17 O 3.703692 0.000000 18 S 4.733764 1.550620 0.000000 19 O 5.182773 2.702523 1.435396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038808 1.1261598 0.9486121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9136526758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346536719150E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003509820 0.000123757 0.003441146 2 6 -0.026971646 0.011749186 -0.014412556 3 6 0.000036408 0.001660472 -0.000610170 4 6 0.000658855 0.000879901 0.000024260 5 6 -0.015322478 0.003499658 -0.018727516 6 6 0.000008928 -0.003953377 -0.001022413 7 1 0.001924866 0.000243318 0.000377357 8 1 -0.000721464 0.000270545 -0.000254427 9 1 -0.000509254 -0.000076613 -0.000694318 10 1 0.001531964 0.000606105 0.001033433 11 6 0.000612904 0.000146852 0.001145082 12 1 -0.000116921 0.000081846 -0.000052652 13 1 0.000259861 -0.000057588 0.000289818 14 6 0.001133338 -0.000975826 0.000571203 15 1 0.000511042 -0.000303382 0.000342039 16 1 -0.000186839 -0.000001578 -0.000156968 17 8 0.029647353 -0.013917286 0.003928611 18 16 0.007290721 -0.000609488 0.025555060 19 8 0.003722180 0.000633499 -0.000776988 ------------------------------------------------------------------- Cartesian Forces: Max 0.029647353 RMS 0.007880446 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 = 0.000010610 at pt 28 Maximum DWI gradient std dev = 0.004916830 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52531 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419568 -2.050489 0.617265 2 6 0 0.810173 -1.327909 -0.596486 3 6 0 1.466561 0.007341 -0.377017 4 6 0 0.825816 0.807167 0.699566 5 6 0 -0.299060 0.119114 1.379726 6 6 0 -0.166052 -1.304503 1.591571 7 1 0 0.482560 -3.130300 0.641620 8 1 0 1.182888 -1.922059 -1.442621 9 1 0 -0.799487 0.696908 2.160090 10 1 0 -0.619118 -1.753409 2.473472 11 6 0 1.168880 2.071304 0.979864 12 1 0 0.690478 2.658397 1.749680 13 1 0 1.942491 2.612239 0.456374 14 6 0 2.458718 0.442544 -1.159324 15 1 0 2.903666 1.424588 -1.060396 16 1 0 2.899195 -0.144108 -1.952753 17 8 0 -0.630825 -0.863349 -1.171972 18 16 0 -1.555637 0.123567 -0.376517 19 8 0 -1.821762 1.515353 -0.618165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465566 0.000000 3 C 2.513852 1.503963 0.000000 4 C 2.887561 2.497708 1.486373 0.000000 5 C 2.409346 2.688808 2.493202 1.483705 0.000000 6 C 1.359676 2.396071 2.874317 2.497724 1.445425 7 H 1.081921 2.211075 3.442481 3.952826 3.422633 8 H 2.200518 1.099034 2.222288 3.487856 3.785261 9 H 3.378549 3.780159 3.470935 2.187899 1.092356 10 H 2.147704 3.412999 3.946592 3.433822 2.192045 11 C 4.205012 3.764067 2.487907 1.339516 2.475032 12 H 4.850707 4.627035 3.486150 2.132629 2.750274 13 H 4.907770 4.232661 2.776066 2.136443 3.477471 14 C 3.678261 2.483745 1.336331 2.500957 3.762541 15 H 4.589275 3.489149 2.130931 2.792156 4.232719 16 H 4.048188 2.757691 2.135023 3.498374 4.626396 17 O 2.390396 1.619715 2.406050 2.900875 2.754353 18 S 3.100896 2.784282 3.024432 2.701219 2.159490 19 O 4.389200 3.874493 3.625648 3.040989 2.873965 6 7 8 9 10 6 C 0.000000 7 H 2.157925 0.000000 8 H 3.377475 2.508858 0.000000 9 H 2.174879 4.312414 4.875277 0.000000 10 H 1.088364 2.542676 4.314099 2.476852 0.000000 11 C 3.681345 5.257578 4.670715 2.675140 4.478419 12 H 4.057489 5.897460 5.604804 2.497173 4.658642 13 H 4.590805 5.928109 4.974237 3.753610 5.448799 14 C 4.184377 4.462489 2.701730 4.658231 5.243328 15 H 4.889175 5.431907 3.782488 4.961290 5.915902 16 H 4.827473 4.635542 2.523302 5.594912 5.878763 17 O 2.836864 3.109310 2.117468 3.683135 3.752547 18 S 2.800660 3.972216 3.580598 2.708294 3.538721 19 O 3.946631 5.336577 4.639337 3.071417 4.657186 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.079410 1.800641 0.000000 14 C 2.982057 4.061894 2.754006 0.000000 15 H 2.755065 3.783783 2.152897 1.082671 0.000000 16 H 4.062300 5.142030 3.783731 1.080606 1.804751 17 O 4.059744 4.762833 4.620949 3.354219 4.211855 18 S 3.613370 3.998888 4.373111 4.102387 4.695288 19 O 3.436091 3.636563 4.065390 4.445929 4.746944 16 17 18 19 16 H 0.000000 17 O 3.686186 0.000000 18 S 4.733044 1.569085 0.000000 19 O 5.179032 2.717215 1.437458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054403 1.1304462 0.9506618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1576657716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832765296246E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003126738 0.000291549 0.002840625 2 6 -0.026758711 0.011541240 -0.014102367 3 6 -0.000134008 0.001691546 -0.000716790 4 6 0.000549256 0.000977579 -0.000268209 5 6 -0.016590095 0.003349223 -0.020210127 6 6 -0.000335041 -0.003233553 -0.000820939 7 1 0.002118951 0.000329830 0.000390205 8 1 -0.000656705 0.000283394 -0.000220099 9 1 -0.000676982 -0.000046905 -0.000875921 10 1 0.001697685 0.000731274 0.001113754 11 6 0.000638603 0.000057654 0.001462541 12 1 -0.000152874 0.000095975 -0.000069345 13 1 0.000331875 -0.000098328 0.000381811 14 6 0.001321066 -0.001184170 0.000722872 15 1 0.000599474 -0.000364524 0.000393649 16 1 -0.000223419 -0.000011174 -0.000178111 17 8 0.029246507 -0.013937005 0.002325380 18 16 0.007699304 -0.000901471 0.028884449 19 8 0.004451851 0.000427865 -0.001053376 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246507 RMS 0.008128213 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83035 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417074 -2.049983 0.619567 2 6 0 0.788248 -1.318437 -0.608073 3 6 0 1.466369 0.008767 -0.377674 4 6 0 0.826161 0.808032 0.699181 5 6 0 -0.313477 0.121917 1.362178 6 6 0 -0.166349 -1.306958 1.590744 7 1 0 0.504551 -3.127533 0.645713 8 1 0 1.176857 -1.919347 -1.444829 9 1 0 -0.807200 0.696706 2.150393 10 1 0 -0.601821 -1.745881 2.485525 11 6 0 1.169424 2.071285 0.981254 12 1 0 0.688731 2.659390 1.748906 13 1 0 1.946221 2.610987 0.460787 14 6 0 2.459905 0.441432 -1.158636 15 1 0 2.910148 1.420715 -1.056177 16 1 0 2.896821 -0.144333 -1.954658 17 8 0 -0.612911 -0.871939 -1.171131 18 16 0 -1.553159 0.123204 -0.366882 19 8 0 -1.818678 1.515519 -0.618934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476492 0.000000 3 C 2.516736 1.508112 0.000000 4 C 2.888241 2.496442 1.486038 0.000000 5 C 2.408801 2.677743 2.491534 1.486302 0.000000 6 C 1.354863 2.397120 2.876034 2.500628 1.454500 7 H 1.081411 2.219300 3.436392 3.949046 3.426575 8 H 2.203649 1.101032 2.222670 3.486885 3.777187 9 H 3.374400 3.770331 3.468934 2.187756 1.093356 10 H 2.147655 3.418383 3.943869 3.428210 2.198571 11 C 4.204961 3.763173 2.487739 1.339105 2.478737 12 H 4.850505 4.624756 3.486097 2.132683 2.755495 13 H 4.907967 4.233644 2.775757 2.135887 3.480548 14 C 3.679988 2.488915 1.335745 2.501000 3.761415 15 H 4.590129 3.493739 2.130367 2.792788 4.234038 16 H 4.050590 2.763674 2.134598 3.498213 4.623668 17 O 2.378078 1.574688 2.393454 2.896773 2.737712 18 S 3.094777 2.760197 3.021715 2.695671 2.127548 19 O 4.386943 3.850648 3.622160 3.038608 2.851765 6 7 8 9 10 6 C 0.000000 7 H 2.158167 0.000000 8 H 3.375489 2.506407 0.000000 9 H 2.176825 4.313880 4.868865 0.000000 10 H 1.087622 2.553023 4.317576 2.474010 0.000000 11 C 3.683516 5.251891 4.670233 2.676453 4.468881 12 H 4.060553 5.894017 5.603842 2.500226 4.649144 13 H 4.592390 5.919732 4.974658 3.755073 5.438233 14 C 4.184874 4.451584 2.702109 4.657125 5.238168 15 H 4.889911 5.419400 3.783036 4.962354 5.908038 16 H 4.827482 4.624324 2.523663 5.592724 5.875429 17 O 2.831363 3.104408 2.091708 3.678440 3.759658 18 S 2.793010 3.978293 3.575888 2.687384 3.540444 19 O 3.947055 5.343655 4.631807 3.059856 4.664240 11 12 13 14 15 11 C 0.000000 12 H 1.079918 0.000000 13 H 1.079619 1.800798 0.000000 14 C 2.983436 4.063275 2.755608 0.000000 15 H 2.757623 3.786490 2.155710 1.082688 0.000000 16 H 4.063551 5.143240 3.785473 1.080586 1.804667 17 O 4.058577 4.763525 4.619858 3.341751 4.204928 18 S 3.609009 3.991850 4.372615 4.102783 4.698912 19 O 3.434856 3.633485 4.066979 4.444234 4.749944 16 17 18 19 16 H 0.000000 17 O 3.668997 0.000000 18 S 4.732328 1.587827 0.000000 19 O 5.174476 2.731071 1.439642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072779 1.1346516 0.9527022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4053173443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000337 0.000076 0.000118 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130918562067E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002414057 0.000592553 0.002059035 2 6 -0.023465012 0.010069732 -0.012384299 3 6 -0.000361625 0.001610442 -0.000811137 4 6 0.000211068 0.001030217 -0.000653225 5 6 -0.016817006 0.002944320 -0.020454998 6 6 -0.000636723 -0.002091359 -0.000731822 7 1 0.002161510 0.000421495 0.000388920 8 1 -0.000519144 0.000262020 -0.000170490 9 1 -0.000833944 -0.000002570 -0.001031305 10 1 0.001751816 0.000837382 0.001087823 11 6 0.000624739 -0.000103893 0.001790784 12 1 -0.000188856 0.000100124 -0.000082172 13 1 0.000403958 -0.000148519 0.000485940 14 6 0.001475362 -0.001390469 0.000867370 15 1 0.000663737 -0.000416737 0.000431350 16 1 -0.000245574 -0.000026260 -0.000186285 17 8 0.025480269 -0.012369899 -0.000032050 18 16 0.007565286 -0.001322073 0.030774692 19 8 0.005144197 0.000003493 -0.001348130 ------------------------------------------------------------------- Cartesian Forces: Max 0.030774692 RMS 0.007716963 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= -0.0008635458 Current lowest Hessian eigenvalue = 0.0001211967 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029802 at pt 36 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 = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415132 -2.049085 0.621331 2 6 0 0.768310 -1.309839 -0.618755 3 6 0 1.465942 0.010219 -0.378480 4 6 0 0.826120 0.809026 0.698353 5 6 0 -0.329184 0.124566 1.343075 6 6 0 -0.166931 -1.308431 1.589845 7 1 0 0.528532 -3.123642 0.650240 8 1 0 1.172062 -1.916776 -1.446629 9 1 0 -0.817312 0.697014 2.138161 10 1 0 -0.582793 -1.736573 2.498127 11 6 0 1.169995 2.071070 0.983109 12 1 0 0.686387 2.660477 1.747965 13 1 0 1.951178 2.609019 0.466878 14 6 0 2.461357 0.440014 -1.157744 15 1 0 2.917871 1.415939 -1.051202 16 1 0 2.894068 -0.144792 -1.956759 17 8 0 -0.596750 -0.879852 -1.172056 18 16 0 -1.550577 0.122628 -0.355799 19 8 0 -1.814779 1.515339 -0.620002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486282 0.000000 3 C 2.518840 1.512275 0.000000 4 C 2.888536 2.495537 1.485609 0.000000 5 C 2.408253 2.666606 2.489841 1.489591 0.000000 6 C 1.351068 2.398456 2.877397 2.502905 1.463114 7 H 1.080910 2.226594 3.429006 3.944204 3.430241 8 H 2.206107 1.103070 2.222750 3.485774 3.768722 9 H 3.370571 3.760617 3.466759 2.187798 1.094590 10 H 2.148461 3.423819 3.939983 3.421154 2.205062 11 C 4.204329 3.762694 2.487693 1.338690 2.483142 12 H 4.850037 4.622930 3.486164 2.132857 2.761551 13 H 4.907262 4.235000 2.775581 2.135254 3.484290 14 C 3.680728 2.493773 1.335225 2.501053 3.760415 15 H 4.589930 3.498212 2.129954 2.793691 4.235986 16 H 4.051914 2.768833 2.134136 3.497971 4.620695 17 O 2.367963 1.534412 2.382580 2.894011 2.721458 18 S 3.087901 2.738310 3.018698 2.689064 2.092361 19 O 4.383894 3.828052 3.617575 3.035010 2.827528 6 7 8 9 10 6 C 0.000000 7 H 2.159054 0.000000 8 H 3.373893 2.503500 0.000000 9 H 2.178407 4.315393 4.862121 0.000000 10 H 1.086841 2.563921 4.321237 2.471218 0.000000 11 C 3.684634 5.244741 4.669748 2.677978 4.457094 12 H 4.062682 5.889478 5.602906 2.503708 4.637630 13 H 4.592805 5.909394 4.975073 3.756792 5.425048 14 C 4.184997 4.438948 2.701888 4.656040 5.231613 15 H 4.890125 5.404779 3.783015 4.963918 5.898366 16 H 4.827232 4.611480 2.522988 5.590291 5.870975 17 O 2.827812 3.101873 2.068646 3.673240 3.768874 18 S 2.783511 3.984103 3.572372 2.662223 3.540922 19 O 3.946201 5.350211 4.624278 3.045005 4.670701 11 12 13 14 15 11 C 0.000000 12 H 1.079945 0.000000 13 H 1.079875 1.800979 0.000000 14 C 2.985165 4.064987 2.757583 0.000000 15 H 2.760921 3.789951 2.159283 1.082676 0.000000 16 H 4.065132 5.144742 3.787682 1.080584 1.804573 17 O 4.058826 4.765175 4.620634 3.330806 4.199741 18 S 3.604249 3.983780 4.372782 4.103592 4.703538 19 O 3.433319 3.629661 4.069382 4.441940 4.753293 16 17 18 19 16 H 0.000000 17 O 3.652655 0.000000 18 S 4.731750 1.606558 0.000000 19 O 5.168771 2.743227 1.441960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095508 1.1387506 0.9547490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6550269746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173916473664E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001469506 0.000985749 0.001321804 2 6 -0.017742098 0.007638520 -0.009697699 3 6 -0.000568904 0.001437005 -0.000873097 4 6 -0.000338988 0.001042998 -0.001094584 5 6 -0.015962530 0.002432116 -0.019434097 6 6 -0.000828318 -0.000732712 -0.000823216 7 1 0.002041994 0.000501989 0.000388192 8 1 -0.000328476 0.000204815 -0.000114239 9 1 -0.000942700 0.000050403 -0.001120483 10 1 0.001677872 0.000911389 0.000951643 11 6 0.000575048 -0.000337928 0.002113196 12 1 -0.000220888 0.000090219 -0.000087009 13 1 0.000466631 -0.000203879 0.000595437 14 6 0.001600874 -0.001567603 0.000992350 15 1 0.000689426 -0.000450119 0.000444517 16 1 -0.000242588 -0.000047162 -0.000174573 17 8 0.019097029 -0.009529387 -0.002785282 18 16 0.006715255 -0.001846822 0.031042212 19 8 0.005780866 -0.000579590 -0.001645071 ------------------------------------------------------------------- Cartesian Forces: Max 0.031042212 RMS 0.006823270 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 = 0.000008961 at pt 33 Maximum DWI gradient std dev = 0.005889960 at pt 36 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 = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43997 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413999 -2.047550 0.622638 2 6 0 0.751792 -1.302651 -0.628168 3 6 0 1.465241 0.011697 -0.379489 4 6 0 0.825372 0.810207 0.696853 5 6 0 -0.346289 0.127146 1.322244 6 6 0 -0.167768 -1.308584 1.588586 7 1 0 0.554418 -3.118345 0.655675 8 1 0 1.169041 -1.914659 -1.448007 9 1 0 -0.830208 0.698058 2.123046 10 1 0 -0.562185 -1.724969 2.510852 11 6 0 1.170598 2.070512 0.985668 12 1 0 0.683207 2.661540 1.746898 13 1 0 1.957850 2.605985 0.475516 14 6 0 2.463214 0.438162 -1.156558 15 1 0 2.927083 1.410047 -1.045337 16 1 0 2.891076 -0.145670 -1.958930 17 8 0 -0.583543 -0.886513 -1.175435 18 16 0 -1.548046 0.121694 -0.342886 19 8 0 -1.809638 1.514603 -0.621522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494488 0.000000 3 C 2.519894 1.516035 0.000000 4 C 2.888168 2.495048 1.485113 0.000000 5 C 2.407652 2.655976 2.488145 1.493479 0.000000 6 C 1.348176 2.399921 2.878051 2.504155 1.471098 7 H 1.080468 2.232477 3.420282 3.938100 3.433482 8 H 2.208013 1.104893 2.222682 3.484742 3.760251 9 H 3.367140 3.751631 3.464514 2.188047 1.096084 10 H 2.149964 3.429042 3.934531 3.412188 2.211273 11 C 4.202697 3.762724 2.487808 1.338268 2.488152 12 H 4.848913 4.621736 3.486368 2.133128 2.768275 13 H 4.905151 4.236759 2.775613 2.134552 3.488646 14 C 3.680161 2.497717 1.334788 2.501215 3.759588 15 H 4.588323 3.502093 2.129723 2.795035 4.238660 16 H 4.051858 2.772376 2.133637 3.497716 4.617474 17 O 2.361390 1.501930 2.374411 2.892985 2.705955 18 S 3.080174 2.720184 3.015516 2.681086 2.053511 19 O 4.379660 3.807609 3.611390 3.029449 2.800831 6 7 8 9 10 6 C 0.000000 7 H 2.160350 0.000000 8 H 3.372726 2.500420 0.000000 9 H 2.179699 4.316862 4.855482 0.000000 10 H 1.086055 2.574875 4.325008 2.468459 0.000000 11 C 3.684158 5.235724 4.669514 2.679642 4.442342 12 H 4.063386 5.883402 5.602236 2.507423 4.623428 13 H 4.591408 5.896612 4.975780 3.758697 5.408358 14 C 4.184376 4.424526 2.701035 4.655103 5.223225 15 H 4.889438 5.387886 3.782397 4.966166 5.886408 16 H 4.826361 4.597056 2.521065 5.587697 5.864994 17 O 2.826805 3.103062 2.050105 3.667654 3.780499 18 S 2.771543 3.989402 3.570797 2.632168 3.539196 19 O 3.943438 5.355763 4.616865 3.026332 4.675760 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.080163 1.801170 0.000000 14 C 2.987400 4.067173 2.760167 0.000000 15 H 2.765219 3.794441 2.163949 1.082638 0.000000 16 H 4.067206 5.146676 3.790653 1.080614 1.804496 17 O 4.060957 4.767951 4.624052 3.322326 4.197095 18 S 3.599163 3.974482 4.374105 4.105171 4.709573 19 O 3.431312 3.624797 4.072907 4.438722 4.756793 16 17 18 19 16 H 0.000000 17 O 3.638089 0.000000 18 S 4.731690 1.624772 0.000000 19 O 5.161577 2.752360 1.444391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124232 1.1426189 0.9567995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8997139498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000431 0.000104 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210135967135E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414288 0.001404706 0.000767599 2 6 -0.011217320 0.004895493 -0.006800588 3 6 -0.000686037 0.001186992 -0.000900188 4 6 -0.001004177 0.001028513 -0.001545169 5 6 -0.014005350 0.001967062 -0.017097120 6 6 -0.000867342 0.000612633 -0.001072957 7 1 0.001770477 0.000550699 0.000394715 8 1 -0.000135007 0.000127000 -0.000064232 9 1 -0.000956534 0.000103989 -0.001095529 10 1 0.001467041 0.000932242 0.000719930 11 6 0.000496730 -0.000623365 0.002403156 12 1 -0.000242064 0.000063368 -0.000078383 13 1 0.000504990 -0.000256929 0.000696464 14 6 0.001701794 -0.001678261 0.001088520 15 1 0.000662864 -0.000452983 0.000422681 16 1 -0.000203370 -0.000073633 -0.000135947 17 8 0.011825326 -0.006106896 -0.005210185 18 16 0.004990016 -0.002463749 0.029439059 19 8 0.006312252 -0.001216881 -0.001931826 ------------------------------------------------------------------- Cartesian Forces: Max 0.029439059 RMS 0.005730593 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 = 0.000006610 at pt 33 Maximum DWI gradient std dev = 0.006682754 at pt 36 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 = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74427 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414060 -2.045085 0.623575 2 6 0 0.739831 -1.297332 -0.636099 3 6 0 1.464273 0.013144 -0.380771 4 6 0 0.823552 0.811638 0.694392 5 6 0 -0.364117 0.129812 1.300513 6 6 0 -0.168758 -1.307007 1.586655 7 1 0 0.581184 -3.111500 0.662502 8 1 0 1.168055 -1.913305 -1.449064 9 1 0 -0.845330 0.700097 2.105765 10 1 0 -0.541188 -1.710977 2.522603 11 6 0 1.171224 2.069415 0.989213 12 1 0 0.679028 2.662292 1.745933 13 1 0 1.966597 2.601552 0.487606 14 6 0 2.465648 0.435766 -1.154975 15 1 0 2.937664 1.403055 -1.038706 16 1 0 2.888365 -0.147252 -1.960748 17 8 0 -0.574349 -0.891252 -1.181648 18 16 0 -1.546038 0.120179 -0.328205 19 8 0 -1.802783 1.513055 -0.623713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500680 0.000000 3 C 2.519517 1.518998 0.000000 4 C 2.886792 2.494989 1.484619 0.000000 5 C 2.407069 2.646867 2.486632 1.497608 0.000000 6 C 1.346090 2.401304 2.877561 2.503892 1.478003 7 H 1.080133 2.236681 3.410523 3.930748 3.436096 8 H 2.209459 1.106215 2.222656 3.484021 3.752606 9 H 3.364368 3.744366 3.462519 2.188512 1.097826 10 H 2.151844 3.433585 3.927346 3.401244 2.216610 11 C 4.199535 3.763339 2.488169 1.337833 2.493239 12 H 4.846575 4.621297 3.486756 2.133435 2.774889 13 H 4.901030 4.238981 2.776016 2.133800 3.493214 14 C 3.677890 2.500261 1.334448 2.501582 3.759068 15 H 4.584913 3.504947 2.129697 2.796940 4.242034 16 H 4.050022 2.773730 2.133094 3.497526 4.614241 17 O 2.359473 1.479727 2.369666 2.893698 2.692191 18 S 3.071846 2.707274 3.012672 2.671849 2.012399 19 O 4.373841 3.789896 3.603112 3.021096 2.772322 6 7 8 9 10 6 C 0.000000 7 H 2.161635 0.000000 8 H 3.371981 2.497759 0.000000 9 H 2.180755 4.318128 4.849783 0.000000 10 H 1.085308 2.584794 4.328577 2.465671 0.000000 11 C 3.681401 5.224631 4.669824 2.681083 4.424364 12 H 4.061951 5.875379 5.602075 2.510648 4.606259 13 H 4.587427 5.881235 4.977177 3.760439 5.387773 14 C 4.182570 4.408801 2.699699 4.654553 5.212882 15 H 4.887414 5.369201 3.781290 4.969194 5.872182 16 H 4.824427 4.581625 2.517981 5.585249 5.857260 17 O 2.828579 3.108962 2.037664 3.662364 3.794011 18 S 2.756891 3.993785 3.571790 2.598366 3.534113 19 O 3.938085 5.359493 4.609450 3.004608 4.678173 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.080462 1.801364 0.000000 14 C 2.990298 4.069974 2.763648 0.000000 15 H 2.770704 3.800175 2.170022 1.082573 0.000000 16 H 4.069945 5.149193 3.794735 1.080681 1.804451 17 O 4.065121 4.771725 4.630604 3.317117 4.197441 18 S 3.594248 3.964253 4.377370 4.108134 4.717432 19 O 3.428671 3.618751 4.077755 4.434218 4.759849 16 17 18 19 16 H 0.000000 17 O 3.626419 0.000000 18 S 4.732932 1.641810 0.000000 19 O 5.152781 2.756998 1.446841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159792 1.1460100 0.9588476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1294654823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000473 0.000112 0.000174 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239302377638E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546821 0.001779648 0.000412319 2 6 -0.006038020 0.002693669 -0.004549619 3 6 -0.000697915 0.000896877 -0.000922163 4 6 -0.001568815 0.001001377 -0.001921261 5 6 -0.011101865 0.001670315 -0.013555834 6 6 -0.000735971 0.001672756 -0.001340581 7 1 0.001403468 0.000550924 0.000393497 8 1 -0.000010751 0.000059082 -0.000040075 9 1 -0.000838569 0.000148158 -0.000926179 10 1 0.001144780 0.000873046 0.000447889 11 6 0.000413510 -0.000895405 0.002614574 12 1 -0.000241737 0.000020475 -0.000050108 13 1 0.000499529 -0.000293902 0.000764649 14 6 0.001772670 -0.001697216 0.001153318 15 1 0.000583201 -0.000418772 0.000367249 16 1 -0.000124272 -0.000103594 -0.000070025 17 8 0.005914466 -0.003034139 -0.006421999 18 16 0.002438056 -0.003145240 0.025852493 19 8 0.006641416 -0.001778058 -0.002208146 ------------------------------------------------------------------- Cartesian Forces: Max 0.025852493 RMS 0.004658820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004264 at pt 33 Maximum DWI gradient std dev = 0.006763131 at pt 36 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04836 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415614 -2.041378 0.624187 2 6 0 0.731854 -1.293647 -0.643006 3 6 0 1.463053 0.014501 -0.382477 4 6 0 0.820494 0.813388 0.690730 5 6 0 -0.381199 0.132852 1.279818 6 6 0 -0.169672 -1.303484 1.583906 7 1 0 0.607412 -3.103106 0.670784 8 1 0 1.168312 -1.912676 -1.450285 9 1 0 -0.860699 0.703345 2.088507 10 1 0 -0.521677 -1.695317 2.532076 11 6 0 1.171898 2.067617 0.994025 12 1 0 0.673972 2.662244 1.745641 13 1 0 1.977361 2.595654 0.503725 14 6 0 2.468859 0.432743 -1.152864 15 1 0 2.949158 1.395222 -1.031587 16 1 0 2.886914 -0.149910 -1.961456 17 8 0 -0.569020 -0.893743 -1.190224 18 16 0 -1.545359 0.117776 -0.312419 19 8 0 -1.793777 1.510441 -0.626903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504955 0.000000 3 C 2.517368 1.521111 0.000000 4 C 2.884102 2.495256 1.484209 0.000000 5 C 2.406665 2.640272 2.485658 1.501406 0.000000 6 C 1.344659 2.402495 2.875680 2.501867 1.483332 7 H 1.079919 2.239570 3.400140 3.922337 3.437979 8 H 2.210555 1.106974 2.222857 3.483725 3.746816 9 H 3.362546 3.739701 3.461227 2.189132 1.099710 10 H 2.153674 3.437125 3.918833 3.389038 2.220380 11 C 4.194352 3.764519 2.488939 1.337373 2.497420 12 H 4.842362 4.621478 3.487417 2.133677 2.779964 13 H 4.894450 4.241809 2.777089 2.133023 3.497217 14 C 3.673555 2.501513 1.334192 2.502167 3.759084 15 H 4.579372 3.506771 2.129845 2.799306 4.245874 16 H 4.046050 2.773216 2.132506 3.497445 4.611547 17 O 2.361918 1.466848 2.367844 2.895347 2.681470 18 S 3.063427 2.699462 3.010999 2.662225 1.972489 19 O 4.366011 3.773854 3.592287 3.009394 2.743850 6 7 8 9 10 6 C 0.000000 7 H 2.162473 0.000000 8 H 3.371592 2.496130 0.000000 9 H 2.181629 4.319070 4.845978 0.000000 10 H 1.084651 2.592512 4.331571 2.462777 0.000000 11 C 3.675880 5.211479 4.670910 2.681526 4.403802 12 H 4.057695 5.865067 5.602518 2.511982 4.586545 13 H 4.580374 5.863492 4.979734 3.761244 5.363939 14 C 4.179264 4.392369 2.698309 4.654640 5.201032 15 H 4.883740 5.349466 3.780067 4.972795 5.856434 16 H 4.821103 4.565761 2.514404 5.583444 5.847957 17 O 2.832518 3.119074 2.030807 3.658667 3.807923 18 S 2.740171 3.996897 3.575120 2.564390 3.525108 19 O 3.929830 5.360458 4.601050 2.982530 4.676994 11 12 13 14 15 11 C 0.000000 12 H 1.080018 0.000000 13 H 1.080735 1.801559 0.000000 14 C 2.994003 4.073528 2.768401 0.000000 15 H 2.777385 3.807205 2.177753 1.082478 0.000000 16 H 4.073521 5.152465 3.800333 1.080775 1.804429 17 O 4.070798 4.775917 4.639981 3.315068 4.200250 18 S 3.590566 3.954157 4.383552 4.113332 4.727552 19 O 3.425359 3.611841 4.083809 4.428107 4.761562 16 17 18 19 16 H 0.000000 17 O 3.618227 0.000000 18 S 4.736667 1.657392 0.000000 19 O 5.142632 2.756349 1.449182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201585 1.1486485 0.9609339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3413466472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262082457689E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177749 0.002046508 0.000158474 2 6 -0.003161146 0.001473054 -0.003236140 3 6 -0.000658405 0.000653138 -0.000978119 4 6 -0.001783516 0.000967730 -0.002099313 5 6 -0.007721565 0.001536708 -0.009312238 6 6 -0.000445032 0.002223705 -0.001407786 7 1 0.001028624 0.000508852 0.000351920 8 1 0.000011254 0.000024734 -0.000052745 9 1 -0.000603775 0.000173506 -0.000645035 10 1 0.000788198 0.000722848 0.000214558 11 6 0.000373137 -0.001058032 0.002690301 12 1 -0.000208997 -0.000031814 0.000001627 13 1 0.000436656 -0.000297091 0.000770816 14 6 0.001802184 -0.001632283 0.001189055 15 1 0.000472885 -0.000356068 0.000298371 16 1 -0.000018925 -0.000132281 0.000010527 17 8 0.002370635 -0.000872454 -0.006122510 18 16 -0.000501879 -0.003770095 0.020658604 19 8 0.006641915 -0.002180667 -0.002490366 ------------------------------------------------------------------- Cartesian Forces: Max 0.020658604 RMS 0.003640002 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 = 0.000002930 at pt 28 Maximum DWI gradient std dev = 0.007047594 at pt 36 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35250 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418671 -2.036063 0.624346 2 6 0 0.725954 -1.290638 -0.649822 3 6 0 1.461499 0.015886 -0.384913 4 6 0 0.816428 0.815558 0.685805 5 6 0 -0.395909 0.136609 1.262458 6 6 0 -0.170078 -1.298139 1.580585 7 1 0 0.632292 -3.093077 0.679734 8 1 0 1.168080 -1.912200 -1.452584 9 1 0 -0.873589 0.707951 2.074082 10 1 0 -0.504881 -1.679483 2.538626 11 6 0 1.172796 2.065078 1.000424 12 1 0 0.668671 2.660707 1.747138 13 1 0 1.989584 2.588730 0.523912 14 6 0 2.473176 0.428961 -1.150021 15 1 0 2.961330 1.386735 -1.023967 16 1 0 2.888012 -0.154119 -1.960091 17 8 0 -0.566635 -0.894014 -1.200069 18 16 0 -1.546994 0.114103 -0.296470 19 8 0 -1.782186 1.506438 -0.631694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507841 0.000000 3 C 2.513282 1.522566 0.000000 4 C 2.879883 2.495625 1.483923 0.000000 5 C 2.406498 2.636745 2.485632 1.504414 0.000000 6 C 1.343708 2.403673 2.872609 2.498307 1.486845 7 H 1.079806 2.241713 3.389204 3.912974 3.439133 8 H 2.211468 1.107358 2.223405 3.483824 3.743678 9 H 3.361739 3.737988 3.460960 2.189761 1.101519 10 H 2.155126 3.439819 3.909987 3.376985 2.222312 11 C 4.186824 3.766140 2.490320 1.336893 2.499698 12 H 4.835578 4.621886 3.488452 2.133738 2.781963 13 H 4.885342 4.245458 2.779274 2.132286 3.499847 14 C 3.666840 2.502001 1.333984 2.502904 3.759943 15 H 4.571389 3.507879 2.130050 2.801815 4.249895 16 H 4.039638 2.771819 2.131907 3.497498 4.610150 17 O 2.367191 1.459750 2.367641 2.896899 2.674952 18 S 3.055316 2.695264 3.011395 2.653803 1.937978 19 O 4.355540 3.756958 3.578287 2.994314 2.717721 6 7 8 9 10 6 C 0.000000 7 H 2.162668 0.000000 8 H 3.371624 2.495659 0.000000 9 H 2.182399 4.319688 4.844685 0.000000 10 H 1.084139 2.597478 4.333902 2.459998 0.000000 11 C 3.667578 5.196302 4.672901 2.679968 4.382054 12 H 4.050149 5.852069 5.603491 2.509724 4.565186 13 H 4.570388 5.843754 4.983952 3.760069 5.338452 14 C 4.174431 4.375113 2.697380 4.655482 5.188494 15 H 4.878315 5.328764 3.779210 4.976471 5.840238 16 H 4.816335 4.549112 2.511291 5.582774 5.837543 17 O 2.837713 3.131607 2.027240 3.657948 3.820814 18 S 2.722805 3.998533 3.579683 2.534887 3.512937 19 O 3.919021 5.357713 4.589664 2.963841 4.672530 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.080934 1.801742 0.000000 14 C 2.998713 4.078046 2.774980 0.000000 15 H 2.785168 3.815536 2.187467 1.082365 0.000000 16 H 4.078167 5.156769 3.807974 1.080872 1.804420 17 O 4.077256 4.779964 4.651438 3.315603 4.204684 18 S 3.589637 3.945973 4.393654 4.121827 4.740657 19 O 3.421667 3.605257 4.090602 4.420150 4.761213 16 17 18 19 16 H 0.000000 17 O 3.613816 0.000000 18 S 4.744350 1.671495 0.000000 19 O 5.131553 2.750052 1.451305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247999 1.1502341 0.9631151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5369477475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000524 0.000096 0.000306 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279208978677E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 0.001362789 0.002133481 -0.000092766 2 6 -0.001938359 0.001051160 -0.002500652 3 6 -0.000615414 0.000556070 -0.001058666 4 6 -0.001558497 0.000924073 -0.001961750 5 6 -0.004537300 0.001418519 -0.005232805 6 6 -0.000025285 0.002205700 -0.001142888 7 1 0.000701174 0.000441437 0.000253667 8 1 -0.000033060 0.000026642 -0.000086570 9 1 -0.000331129 0.000172340 -0.000347192 10 1 0.000489950 0.000508090 0.000069387 11 6 0.000423560 -0.001046291 0.002584474 12 1 -0.000139001 -0.000081742 0.000073906 13 1 0.000322600 -0.000256085 0.000693509 14 6 0.001785374 -0.001498000 0.001194567 15 1 0.000365691 -0.000285272 0.000239069 16 1 0.000083364 -0.000152237 0.000084706 17 8 0.000497116 0.000394205 -0.004774442 18 16 -0.003043312 -0.004092689 0.014785759 19 8 0.006189740 -0.002419402 -0.002781312 ------------------------------------------------------------------- Cartesian Forces: Max 0.014785759 RMS 0.002713462 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 = 0.000001962 at pt 33 Maximum DWI gradient std dev = 0.008028422 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65633 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422815 -2.029000 0.623671 2 6 0 0.720471 -1.287125 -0.657108 3 6 0 1.459458 0.017747 -0.388405 4 6 0 0.812080 0.818238 0.680085 5 6 0 -0.406786 0.141081 1.250461 6 6 0 -0.169220 -1.291619 1.577480 7 1 0 0.654804 -3.081612 0.687322 8 1 0 1.165605 -1.910802 -1.456864 9 1 0 -0.881674 0.713668 2.064777 10 1 0 -0.490677 -1.665695 2.542545 11 6 0 1.174346 2.062005 1.008560 12 1 0 0.664766 2.656976 1.752135 13 1 0 2.001908 2.581976 0.546692 14 6 0 2.478991 0.424360 -1.146197 15 1 0 2.974411 1.377642 -1.015471 16 1 0 2.892827 -0.160254 -1.955774 17 8 0 -0.566918 -0.892254 -1.209678 18 16 0 -1.551658 0.108971 -0.281611 19 8 0 -1.768098 1.500687 -0.638972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509758 0.000000 3 C 2.507608 1.523481 0.000000 4 C 2.874278 2.495803 1.483764 0.000000 5 C 2.406316 2.636152 2.486756 1.506487 0.000000 6 C 1.343126 2.405192 2.869099 2.493945 1.488626 7 H 1.079751 2.243209 3.377970 3.903027 3.439455 8 H 2.212314 1.107577 2.224243 3.484134 3.743293 9 H 3.361652 3.738810 3.461691 2.190230 1.102944 10 H 2.156047 3.442088 3.902239 3.366876 2.222827 11 C 4.177231 3.767907 2.492346 1.336446 2.499688 12 H 4.826007 4.622065 3.489839 2.133529 2.780221 13 H 4.874480 4.249842 2.782792 2.131726 3.500723 14 C 3.657769 2.502156 1.333804 2.503806 3.761905 15 H 4.560991 3.508512 2.130167 2.804197 4.253942 16 H 4.030720 2.770470 2.131403 3.497815 4.610660 17 O 2.373379 1.455550 2.368289 2.898038 2.673145 18 S 3.047786 2.693074 3.014390 2.648618 1.912853 19 O 4.342011 3.737004 3.560760 2.977074 2.696601 6 7 8 9 10 6 C 0.000000 7 H 2.162284 0.000000 8 H 3.372297 2.495847 0.000000 9 H 2.183168 4.319988 4.845735 0.000000 10 H 1.083798 2.599769 4.335738 2.458152 0.000000 11 C 3.657271 5.179760 4.675637 2.675972 4.361325 12 H 4.039485 5.836550 5.604740 2.503132 4.543708 13 H 4.558624 5.823289 4.989859 3.756355 5.314049 14 C 4.168456 4.356753 2.697124 4.657052 5.176300 15 H 4.871423 5.307074 3.778951 4.979777 5.824793 16 H 4.810405 4.530898 2.509308 5.583496 5.826605 17 O 2.843572 3.143963 2.024889 3.660616 3.831866 18 S 2.707213 3.998390 3.583883 2.513975 3.500139 19 O 3.907178 5.350418 4.573162 2.952187 4.666887 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.080995 1.801850 0.000000 14 C 3.004490 4.083664 2.783665 0.000000 15 H 2.793794 3.825022 2.199212 1.082255 0.000000 16 H 4.083979 5.162327 3.817839 1.080948 1.804426 17 O 4.084143 4.783975 4.664116 3.318896 4.210839 18 S 3.593046 3.942206 4.407910 4.134382 4.757455 19 O 3.418686 3.601836 4.097308 4.410615 4.759021 16 17 18 19 16 H 0.000000 17 O 3.614183 0.000000 18 S 4.756969 1.683292 0.000000 19 O 5.120245 2.737646 1.453075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296003 1.1503794 0.9653083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7071667333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291735630983E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-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 0.001178699 0.001971777 -0.000344239 2 6 -0.001457785 0.001042387 -0.001958185 3 6 -0.000559266 0.000629891 -0.001085953 4 6 -0.001062573 0.000865811 -0.001506117 5 6 -0.002219517 0.001172768 -0.002292643 6 6 0.000441467 0.001768072 -0.000662659 7 1 0.000441341 0.000348470 0.000123933 8 1 -0.000083019 0.000052363 -0.000113337 9 1 -0.000123580 0.000139932 -0.000135651 10 1 0.000310379 0.000295549 0.000016804 11 6 0.000555175 -0.000882688 0.002300481 12 1 -0.000044637 -0.000112639 0.000148983 13 1 0.000199924 -0.000181118 0.000538188 14 6 0.001704231 -0.001297472 0.001176425 15 1 0.000287991 -0.000226234 0.000200784 16 1 0.000146314 -0.000154291 0.000132648 17 8 -0.000632521 0.000912112 -0.003087200 18 16 -0.004322029 -0.003846110 0.009569044 19 8 0.005239407 -0.002498580 -0.003021307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569044 RMS 0.001991207 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 = 0.000000995 at pt 33 Maximum DWI gradient std dev = 0.008718757 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95967 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427232 -2.020869 0.621739 2 6 0 0.714580 -1.282231 -0.664717 3 6 0 1.456878 0.020698 -0.392850 4 6 0 0.808352 0.821418 0.674716 5 6 0 -0.413471 0.145626 1.243999 6 6 0 -0.166280 -1.285087 1.575432 7 1 0 0.673399 -3.069868 0.691045 8 1 0 1.160283 -1.907262 -1.463342 9 1 0 -0.884908 0.719375 2.060654 10 1 0 -0.477215 -1.655601 2.545091 11 6 0 1.177084 2.058877 1.018042 12 1 0 0.664578 2.651086 1.761859 13 1 0 2.012728 2.576741 0.568711 14 6 0 2.486350 0.419218 -1.141220 15 1 0 2.988928 1.367954 -1.005535 16 1 0 2.901165 -0.168006 -1.948469 17 8 0 -0.570286 -0.889278 -1.217373 18 16 0 -1.558809 0.102926 -0.268930 19 8 0 -1.752955 1.493158 -0.649381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511001 0.000000 3 C 2.501511 1.523989 0.000000 4 C 2.868215 2.495639 1.483724 0.000000 5 C 2.405762 2.637133 2.488591 1.507856 0.000000 6 C 1.342819 2.407113 2.865982 2.489691 1.489259 7 H 1.079722 2.243977 3.367531 3.893660 3.438960 8 H 2.213104 1.107753 2.225074 3.484371 3.744428 9 H 3.361715 3.740647 3.462917 2.190517 1.103797 10 H 2.156555 3.444219 3.896433 3.359554 2.222908 11 C 4.166973 3.769428 2.494609 1.336091 2.498290 12 H 4.814912 4.621878 3.491340 2.133128 2.776275 13 H 4.863603 4.254198 2.786920 2.131412 3.500397 14 C 3.647193 2.502230 1.333675 2.505009 3.764716 15 H 4.549113 3.508888 2.130178 2.806574 4.258028 16 H 4.019877 2.769597 2.131085 3.498560 4.612702 17 O 2.378629 1.452833 2.370082 2.899504 2.674690 18 S 3.041079 2.691395 3.019352 2.647669 1.898046 19 O 4.326355 3.713724 3.540759 2.960534 2.682340 6 7 8 9 10 6 C 0.000000 7 H 2.161630 0.000000 8 H 3.373576 2.496015 0.000000 9 H 2.183973 4.320013 4.847739 0.000000 10 H 1.083605 2.600298 4.337311 2.457927 0.000000 11 C 3.646561 5.163783 4.678441 2.670789 4.343492 12 H 4.027225 5.820313 5.605907 2.494332 4.523792 13 H 4.547008 5.804564 4.996217 3.751266 5.293261 14 C 4.161887 4.337939 2.697170 4.659128 5.164928 15 H 4.863678 5.285293 3.778965 4.982848 5.810592 16 H 4.803641 4.511184 2.508193 5.585236 5.815365 17 O 2.849499 3.153377 2.022786 3.664998 3.840840 18 S 2.695810 3.996364 3.586215 2.502222 3.490125 19 O 3.896918 5.339020 4.551081 2.948988 4.663351 11 12 13 14 15 11 C 0.000000 12 H 1.080111 0.000000 13 H 1.080918 1.801844 0.000000 14 C 3.010826 4.089983 2.793401 0.000000 15 H 2.802680 3.835036 2.211873 1.082172 0.000000 16 H 4.090434 5.168766 3.828727 1.080996 1.804439 17 O 4.091699 4.789039 4.677108 3.325806 4.219950 18 S 3.600993 3.944702 4.424622 4.150210 4.777530 19 O 3.418401 3.605460 4.103446 4.400791 4.756887 16 17 18 19 16 H 0.000000 17 O 3.620180 0.000000 18 S 4.773429 1.691505 0.000000 19 O 5.109591 2.719801 1.454365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341907 1.1489757 0.9672540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8373335927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000610 0.000034 0.000464 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301027492321E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867160 0.001596206 -0.000531053 2 6 -0.001218151 0.001099504 -0.001507687 3 6 -0.000478329 0.000751449 -0.000990702 4 6 -0.000603549 0.000788712 -0.000939679 5 6 -0.000960915 0.000834299 -0.000815217 6 6 0.000801976 0.001224225 -0.000270870 7 1 0.000263385 0.000240703 0.000015262 8 1 -0.000103870 0.000080808 -0.000119844 9 1 -0.000025021 0.000090143 -0.000036169 10 1 0.000239976 0.000153856 0.000011895 11 6 0.000681057 -0.000667480 0.001927066 12 1 0.000039863 -0.000116120 0.000192711 13 1 0.000123827 -0.000105734 0.000362412 14 6 0.001518750 -0.001053757 0.001157665 15 1 0.000238816 -0.000188017 0.000182861 16 1 0.000153056 -0.000134890 0.000148096 17 8 -0.001331927 0.000828575 -0.001662370 18 16 -0.004172650 -0.003029226 0.005979996 19 8 0.003966546 -0.002393256 -0.003104373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979996 RMS 0.001483189 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008810497 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26322 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431444 -2.012813 0.618419 2 6 0 0.708116 -1.275913 -0.672391 3 6 0 1.453787 0.024920 -0.397660 4 6 0 0.805586 0.825034 0.670625 5 6 0 -0.417059 0.149621 1.241121 6 6 0 -0.161016 -1.279373 1.574364 7 1 0 0.687913 -3.059167 0.690103 8 1 0 1.152958 -1.901110 -1.471598 9 1 0 -0.885333 0.723827 2.059818 10 1 0 -0.462198 -1.648734 2.547408 11 6 0 1.181289 2.056060 1.028254 12 1 0 0.669153 2.644037 1.775715 13 1 0 2.021965 2.573119 0.587725 14 6 0 2.494736 0.413984 -1.134927 15 1 0 3.005145 1.357614 -0.993426 16 1 0 2.911338 -0.176350 -1.939021 17 8 0 -0.576776 -0.886562 -1.222362 18 16 0 -1.566902 0.097075 -0.258385 19 8 0 -1.738814 1.484304 -0.662910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511873 0.000000 3 C 2.495988 1.524358 0.000000 4 C 2.862880 2.495431 1.483773 0.000000 5 C 2.404961 2.638124 2.490225 1.508811 0.000000 6 C 1.342674 2.409006 2.863153 2.485879 1.489507 7 H 1.079709 2.244280 3.358777 3.886032 3.438154 8 H 2.213872 1.107920 2.225630 3.484487 3.745570 9 H 3.361656 3.742060 3.463980 2.190732 1.104200 10 H 2.156884 3.446119 3.891727 3.353970 2.223174 11 C 4.157638 3.770693 2.496601 1.335842 2.496906 12 H 4.804383 4.621769 3.492705 2.132747 2.772681 13 H 4.854016 4.257832 2.790543 2.131255 3.499873 14 C 3.636033 2.502339 1.333607 2.506434 3.767499 15 H 4.536712 3.509255 2.130193 2.809051 4.261916 16 H 4.007863 2.769038 2.130905 3.499603 4.614953 17 O 2.381895 1.450865 2.373630 2.902394 2.677300 18 S 3.035424 2.689276 3.024760 2.649847 1.890349 19 O 4.310644 3.688679 3.520350 2.947359 2.674649 6 7 8 9 10 6 C 0.000000 7 H 2.161080 0.000000 8 H 3.375051 2.496060 0.000000 9 H 2.184745 4.319985 4.849312 0.000000 10 H 1.083491 2.600319 4.338759 2.458827 0.000000 11 C 3.636637 5.150079 4.680732 2.666439 4.328322 12 H 4.015330 5.805639 5.606913 2.486835 4.505924 13 H 4.536580 5.789026 5.001470 3.746908 5.275933 14 C 4.154604 4.319505 2.696919 4.661252 5.153431 15 H 4.855082 5.264199 3.778694 4.985961 5.796387 16 H 4.795820 4.490718 2.507026 5.587105 5.803163 17 O 2.854616 3.158666 2.020744 3.668960 3.847752 18 S 2.688883 3.993205 3.586401 2.496282 3.484349 19 O 3.890083 5.325672 4.525191 2.952965 4.663884 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 H 1.080811 1.801791 0.000000 14 C 3.016771 4.096063 2.802304 0.000000 15 H 2.810954 3.844462 2.223541 1.082117 0.000000 16 H 4.096516 5.175060 3.838621 1.081027 1.804438 17 O 4.100620 4.796451 4.690337 3.336653 4.233072 18 S 3.611872 3.952787 4.441471 4.167213 4.799256 19 O 3.422563 3.618035 4.110117 4.392190 4.757146 16 17 18 19 16 H 0.000000 17 O 3.631107 0.000000 18 S 4.791027 1.696215 0.000000 19 O 5.100014 2.698949 1.455197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384128 1.1464247 0.9687198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9247179324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308130256453E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.000633528 0.001164866 -0.000610458 2 6 -0.001018781 0.001031790 -0.001166009 3 6 -0.000392670 0.000773526 -0.000804991 4 6 -0.000314100 0.000693754 -0.000491043 5 6 -0.000385801 0.000546323 -0.000256193 6 6 0.000959032 0.000792908 -0.000116824 7 1 0.000160889 0.000153149 -0.000043585 8 1 -0.000098138 0.000094573 -0.000111799 9 1 0.000005401 0.000047366 0.000000806 10 1 0.000213588 0.000084423 0.000007494 11 6 0.000734864 -0.000483896 0.001559458 12 1 0.000089747 -0.000103087 0.000187957 13 1 0.000092768 -0.000059077 0.000231776 14 6 0.001230766 -0.000809552 0.001135261 15 1 0.000194174 -0.000164504 0.000174949 16 1 0.000126165 -0.000102842 0.000140049 17 8 -0.001610402 0.000433369 -0.000729489 18 16 -0.003306411 -0.001981038 0.003858350 19 8 0.002685382 -0.002112051 -0.002965709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858350 RMS 0.001111960 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009955440 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 = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56727 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435673 -2.005511 0.613897 2 6 0 0.701292 -1.268793 -0.680133 3 6 0 1.450208 0.029996 -0.402299 4 6 0 0.803649 0.828992 0.667948 5 6 0 -0.418757 0.153025 1.239959 6 6 0 -0.153827 -1.274589 1.573505 7 1 0 0.699826 -3.049939 0.685586 8 1 0 1.144807 -1.892836 -1.481192 9 1 0 -0.884511 0.726618 2.060747 10 1 0 -0.444991 -1.643842 2.549541 11 6 0 1.186939 2.053562 1.038833 12 1 0 0.677773 2.636792 1.792026 13 1 0 2.030777 2.570227 0.604088 14 6 0 2.503445 0.408967 -1.127204 15 1 0 3.022481 1.346741 -0.978570 16 1 0 2.921890 -0.184245 -1.928244 17 8 0 -0.585770 -0.885344 -1.224831 18 16 0 -1.574783 0.092302 -0.249322 19 8 0 -1.727101 1.474758 -0.679060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512555 0.000000 3 C 2.491029 1.524769 0.000000 4 C 2.858799 2.495696 1.483867 0.000000 5 C 2.404429 2.638718 2.491019 1.509438 0.000000 6 C 1.342611 2.410425 2.859838 2.482306 1.489806 7 H 1.079698 2.244476 3.351503 3.880360 3.437665 8 H 2.214716 1.108075 2.225884 3.484757 3.746324 9 H 3.361664 3.742841 3.464504 2.190948 1.104367 10 H 2.157102 3.447524 3.886756 3.348791 2.223606 11 C 4.149824 3.772100 2.498198 1.335679 2.496147 12 H 4.795578 4.622307 3.493867 2.132496 2.770605 13 H 4.845805 4.260848 2.793322 2.131155 3.499630 14 C 3.624475 2.502499 1.333571 2.507647 3.769380 15 H 4.523839 3.509701 2.130246 2.811103 4.264850 16 H 3.995093 2.768588 2.130787 3.500543 4.616403 17 O 2.383074 1.449227 2.378994 2.907240 2.679794 18 S 3.031154 2.686763 3.029498 2.653495 1.886277 19 O 4.296696 3.663900 3.501318 2.938730 2.672335 6 7 8 9 10 6 C 0.000000 7 H 2.160786 0.000000 8 H 3.376367 2.496362 0.000000 9 H 2.185436 4.320136 4.850257 0.000000 10 H 1.083407 2.600394 4.340076 2.459913 0.000000 11 C 3.627687 5.138851 4.682559 2.663831 4.314653 12 H 4.004773 5.793411 5.607995 2.482278 4.489794 13 H 4.527126 5.776187 5.005223 3.744283 5.260474 14 C 4.145996 4.301544 2.696201 4.662850 5.140598 15 H 4.844935 5.243562 3.777982 4.988646 5.780529 16 H 4.786557 4.470109 2.505427 5.588417 5.789375 17 O 2.858106 3.160368 2.018826 3.671878 3.852405 18 S 2.685182 3.990185 3.585310 2.493040 3.481990 19 O 3.886919 5.312731 4.497995 2.962467 4.668332 11 12 13 14 15 11 C 0.000000 12 H 1.080142 0.000000 13 H 1.080744 1.801735 0.000000 14 C 3.021522 4.100998 2.809240 0.000000 15 H 2.817575 3.852025 2.232757 1.082086 0.000000 16 H 4.101387 5.180224 3.846284 1.081046 1.804415 17 O 4.111428 4.806601 4.704491 3.350824 4.249979 18 S 3.623947 3.964283 4.457408 4.183646 4.820815 19 O 3.431879 3.638682 4.119243 4.385688 4.760738 16 17 18 19 16 H 0.000000 17 O 3.645547 0.000000 18 S 4.807840 1.698692 0.000000 19 O 5.091745 2.677794 1.455699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422949 1.1432039 0.9695946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9741380031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313610202696E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509913 0.000802697 -0.000584303 2 6 -0.000806226 0.000846140 -0.000902029 3 6 -0.000302996 0.000680766 -0.000609625 4 6 -0.000147821 0.000582457 -0.000217981 5 6 -0.000131172 0.000360283 -0.000074998 6 6 0.000924226 0.000505597 -0.000113278 7 1 0.000107993 0.000098336 -0.000060529 8 1 -0.000081354 0.000090956 -0.000095972 9 1 0.000012762 0.000020317 0.000013027 10 1 0.000184310 0.000052315 -0.000004806 11 6 0.000711067 -0.000364011 0.001227301 12 1 0.000105054 -0.000086355 0.000153570 13 1 0.000078147 -0.000039671 0.000154583 14 6 0.000907748 -0.000591331 0.001064757 15 1 0.000142366 -0.000144896 0.000162936 16 1 0.000094227 -0.000069943 0.000120368 17 8 -0.001552881 0.000037155 -0.000199979 18 16 -0.002374772 -0.001047783 0.002572144 19 8 0.001619407 -0.001733029 -0.002605185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605185 RMS 0.000826780 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012716912 at pt 36 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87165 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440394 -1.999041 0.608588 2 6 0 0.694447 -1.261524 -0.687954 3 6 0 1.446269 0.035383 -0.406585 4 6 0 0.802369 0.833112 0.666355 5 6 0 -0.419347 0.156081 1.239443 6 6 0 -0.145421 -1.270509 1.572230 7 1 0 0.710929 -3.041884 0.679139 8 1 0 1.136530 -1.883298 -1.491743 9 1 0 -0.883055 0.728036 2.062611 10 1 0 -0.426471 -1.640049 2.551039 11 6 0 1.193911 2.051120 1.049666 12 1 0 0.689251 2.629624 1.809473 13 1 0 2.040218 2.567181 0.619096 14 6 0 2.512013 0.404317 -1.118201 15 1 0 3.039944 1.335704 -0.961067 16 1 0 2.932351 -0.191092 -1.916626 17 8 0 -0.596439 -0.886066 -1.225227 18 16 0 -1.582061 0.088954 -0.241278 19 8 0 -1.718413 1.465034 -0.697038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513107 0.000000 3 C 2.486210 1.525245 0.000000 4 C 2.855775 2.496658 1.483974 0.000000 5 C 2.404513 2.639128 2.490883 1.509765 0.000000 6 C 1.342588 2.411200 2.855615 2.478737 1.490283 7 H 1.079670 2.244748 3.345010 3.876095 3.437796 8 H 2.215714 1.108204 2.225947 3.485389 3.746891 9 H 3.361942 3.743323 3.464455 2.191170 1.104429 10 H 2.157185 3.448306 3.880949 3.343442 2.224054 11 C 4.143204 3.773910 2.499510 1.335581 2.495954 12 H 4.788381 4.623657 3.494865 2.132363 2.769898 13 H 4.838381 4.263621 2.795497 2.131080 3.499670 14 C 3.612413 2.502735 1.333537 2.508264 3.770010 15 H 4.510210 3.510205 2.130279 2.812089 4.266198 16 H 3.981863 2.768334 2.130717 3.501087 4.616836 17 O 2.382565 1.447763 2.385769 2.913815 2.681796 18 S 3.028584 2.684362 3.033311 2.657645 1.883865 19 O 4.285432 3.640893 3.484749 2.934708 2.674115 6 7 8 9 10 6 C 0.000000 7 H 2.160721 0.000000 8 H 3.377401 2.497235 0.000000 9 H 2.186038 4.320542 4.850899 0.000000 10 H 1.083336 2.600544 4.341224 2.460662 0.000000 11 C 3.619407 5.129254 4.684197 2.662780 4.301684 12 H 3.995498 5.783090 5.609327 2.480375 4.474914 13 H 4.518114 5.764740 5.007900 3.743223 5.245736 14 C 4.135869 4.283764 2.695305 4.663566 5.126152 15 H 4.832855 5.222821 3.777112 4.990172 5.762467 16 H 4.775975 4.449688 2.503809 5.588958 5.774183 17 O 2.859541 3.159647 2.017098 3.673874 3.854551 18 S 2.683446 3.988373 3.583877 2.490972 3.481648 19 O 3.886782 5.301686 4.471419 2.976013 4.675539 11 12 13 14 15 11 C 0.000000 12 H 1.080118 0.000000 13 H 1.080715 1.801669 0.000000 14 C 3.024731 4.104355 2.814032 0.000000 15 H 2.821827 3.856927 2.238952 1.082074 0.000000 16 H 4.104702 5.183797 3.851475 1.081055 1.804377 17 O 4.124021 4.818970 4.720000 3.367345 4.269581 18 S 3.636297 3.977367 4.472445 4.198796 4.841014 19 O 3.446172 3.665476 4.132099 4.381666 4.767431 16 17 18 19 16 H 0.000000 17 O 3.662428 0.000000 18 S 4.823395 1.700079 0.000000 19 O 5.085249 2.658097 1.455990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459592 1.1395729 0.9698516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9914130805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000764 -0.000034 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317759329854E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000434846 0.000538812 -0.000480117 2 6 -0.000589314 0.000622333 -0.000667800 3 6 -0.000197373 0.000534953 -0.000449671 4 6 -0.000048838 0.000460639 -0.000078400 5 6 -0.000027039 0.000243718 -0.000032873 6 6 0.000758556 0.000324697 -0.000136257 7 1 0.000079556 0.000066539 -0.000053938 8 1 -0.000063313 0.000076290 -0.000074611 9 1 0.000013067 0.000006561 0.000013219 10 1 0.000143402 0.000035839 -0.000016126 11 6 0.000625339 -0.000303183 0.000927326 12 1 0.000097831 -0.000071717 0.000112161 13 1 0.000065679 -0.000033516 0.000108172 14 6 0.000612291 -0.000408425 0.000912274 15 1 0.000089493 -0.000123484 0.000138419 16 1 0.000067171 -0.000042973 0.000095867 17 8 -0.001285647 -0.000199770 0.000071725 18 16 -0.001618532 -0.000393861 0.001678232 19 8 0.000842826 -0.001333453 -0.002067602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067602 RMS 0.000597106 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017050158 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17625 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445951 -1.993122 0.603000 2 6 0 0.687870 -1.254440 -0.695730 3 6 0 1.442221 0.040768 -0.410627 4 6 0 0.801636 0.837199 0.665410 5 6 0 -0.419379 0.159038 1.238930 6 6 0 -0.136494 -1.266795 1.570346 7 1 0 0.722563 -3.034411 0.672175 8 1 0 1.128376 -1.873223 -1.502820 9 1 0 -0.881303 0.728680 2.064727 10 1 0 -0.407797 -1.636720 2.551685 11 6 0 1.202200 2.048310 1.060866 12 1 0 0.702888 2.622208 1.827610 13 1 0 2.051008 2.563283 0.633953 14 6 0 2.520322 0.400060 -1.108351 15 1 0 3.056879 1.324839 -0.941679 16 1 0 2.942782 -0.196833 -1.904540 17 8 0 -0.608018 -0.888528 -1.223948 18 16 0 -1.588833 0.086912 -0.234111 19 8 0 -1.712842 1.455416 -0.715971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513564 0.000000 3 C 2.481270 1.525743 0.000000 4 C 2.853265 2.498119 1.484084 0.000000 5 C 2.405202 2.639475 2.490096 1.509869 0.000000 6 C 1.342591 2.411395 2.850668 2.475032 1.490925 7 H 1.079621 2.245142 3.338726 3.872423 3.438511 8 H 2.216880 1.108301 2.225925 3.486311 3.747375 9 H 3.362507 3.743687 3.464009 2.191381 1.104448 10 H 2.157147 3.448526 3.874509 3.337819 2.224456 11 C 4.136995 3.776019 2.500625 1.335525 2.496112 12 H 4.781941 4.625567 3.495733 2.132304 2.770061 13 H 4.830941 4.266288 2.797293 2.131030 3.499886 14 C 3.599870 2.503100 1.333497 2.508227 3.769571 15 H 4.495759 3.510752 2.130253 2.811877 4.265973 16 H 3.968448 2.768463 2.130708 3.501196 4.616511 17 O 2.380907 1.446454 2.393441 2.921460 2.683049 18 S 3.027811 2.682478 3.036539 2.662031 1.882199 19 O 4.276972 3.620379 3.471150 2.934792 2.678672 6 7 8 9 10 6 C 0.000000 7 H 2.160823 0.000000 8 H 3.378165 2.498729 0.000000 9 H 2.186566 4.321162 4.851402 0.000000 10 H 1.083272 2.600733 4.342209 2.460986 0.000000 11 C 3.611314 5.120076 4.685760 2.662733 4.288832 12 H 3.986865 5.773453 5.610856 2.480189 4.460535 13 H 4.509045 5.753295 5.009953 3.743172 5.231008 14 C 4.124621 4.265888 2.694612 4.663419 5.110599 15 H 4.819177 5.201598 3.776454 4.990308 5.742684 16 H 4.764619 4.429524 2.502744 5.588854 5.758264 17 O 2.858933 3.157616 2.015554 3.674974 3.854256 18 S 2.682885 3.988303 3.582593 2.489401 3.482300 19 O 3.888772 5.293080 4.446514 2.991969 4.684231 11 12 13 14 15 11 C 0.000000 12 H 1.080078 0.000000 13 H 1.080707 1.801587 0.000000 14 C 3.026496 4.106200 2.816986 0.000000 15 H 2.823727 3.859197 2.242351 1.082076 0.000000 16 H 4.106571 5.185852 3.854536 1.081051 1.804330 17 O 4.137908 4.832779 4.736794 3.385311 4.290704 18 S 3.648823 3.991291 4.487136 4.212780 4.859605 19 O 3.464987 3.696885 4.149244 4.380344 4.776844 16 17 18 19 16 H 0.000000 17 O 3.681009 0.000000 18 S 4.838014 1.700959 0.000000 19 O 5.081089 2.640597 1.456149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495986 1.1355555 0.9695156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9820784815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000807 -0.000043 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320728153132E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-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 0.000348591 0.000351461 -0.000333277 2 6 -0.000384218 0.000409164 -0.000441901 3 6 -0.000079584 0.000383579 -0.000325032 4 6 0.000011746 0.000344615 -0.000015419 5 6 0.000001699 0.000163478 -0.000037955 6 6 0.000527697 0.000211736 -0.000127273 7 1 0.000058331 0.000047101 -0.000037665 8 1 -0.000046083 0.000056308 -0.000049282 9 1 0.000009761 0.000001827 0.000007113 10 1 0.000097216 0.000026653 -0.000020999 11 6 0.000493236 -0.000275941 0.000651312 12 1 0.000079026 -0.000060151 0.000072037 13 1 0.000050924 -0.000031776 0.000075483 14 6 0.000357894 -0.000262035 0.000683332 15 1 0.000042153 -0.000099920 0.000101242 16 1 0.000043359 -0.000023759 0.000069031 17 8 -0.000903096 -0.000261392 0.000172672 18 16 -0.001040043 -0.000029723 0.000977409 19 8 0.000331390 -0.000951226 -0.001420827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420827 RMS 0.000399205 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024212330 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48102 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452419 -1.987282 0.597697 2 6 0 0.681793 -1.247625 -0.703217 3 6 0 1.438352 0.046083 -0.414629 4 6 0 0.801441 0.841135 0.664755 5 6 0 -0.419314 0.162224 1.237912 6 6 0 -0.127618 -1.262934 1.567997 7 1 0 0.735418 -3.026850 0.665865 8 1 0 1.120514 -1.863185 -1.513825 9 1 0 -0.879676 0.729389 2.066291 10 1 0 -0.389870 -1.633069 2.551647 11 6 0 1.212222 2.044549 1.072934 12 1 0 0.718837 2.613840 1.846852 13 1 0 2.064149 2.557688 0.650036 14 6 0 2.528358 0.396151 -1.098336 15 1 0 3.072984 1.314353 -0.921708 16 1 0 2.953149 -0.201773 -1.892489 17 8 0 -0.619766 -0.892242 -1.221443 18 16 0 -1.595368 0.085747 -0.227940 19 8 0 -1.710576 1.445959 -0.735011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513962 0.000000 3 C 2.476174 1.526218 0.000000 4 C 2.850659 2.499716 1.484194 0.000000 5 C 2.406278 2.639714 2.489036 1.509858 0.000000 6 C 1.342612 2.411181 2.845451 2.471054 1.491683 7 H 1.079554 2.245641 3.332342 3.868549 3.439599 8 H 2.218169 1.108366 2.225883 3.487315 3.747720 9 H 3.363265 3.743921 3.463398 2.191563 1.104456 10 H 2.157045 3.448357 3.867911 3.331857 2.224825 11 C 4.130231 3.778157 2.501568 1.335498 2.496452 12 H 4.775112 4.627649 3.496480 2.132290 2.770671 13 H 4.822568 4.268794 2.798802 2.131009 3.500205 14 C 3.587032 2.503581 1.333460 2.507736 3.768494 15 H 4.480708 3.511305 2.130179 2.810820 4.264681 16 H 3.955088 2.768977 2.130755 3.501001 4.615779 17 O 2.378648 1.445307 2.401510 2.929534 2.683376 18 S 3.028623 2.681274 3.039718 2.666873 1.880871 19 O 4.271042 3.602753 3.460931 2.938603 2.684727 6 7 8 9 10 6 C 0.000000 7 H 2.161035 0.000000 8 H 3.378721 2.500693 0.000000 9 H 2.187062 4.321928 4.851745 0.000000 10 H 1.083210 2.600975 4.343072 2.461034 0.000000 11 C 3.602735 5.110004 4.687228 2.663164 4.275297 12 H 3.977892 5.763019 5.612419 2.480837 4.445470 13 H 4.499294 5.740457 5.011672 3.743603 5.215437 14 C 4.112919 4.247820 2.694300 4.662683 5.094719 15 H 4.804675 5.179832 3.776174 4.989374 5.722138 16 H 4.753121 4.409600 2.502445 5.588342 5.742364 17 O 2.856676 3.155156 2.014148 3.675111 3.851998 18 S 2.683024 3.989951 3.581599 2.487969 3.483340 19 O 3.892005 5.286904 4.424031 3.008515 4.693271 11 12 13 14 15 11 C 0.000000 12 H 1.080033 0.000000 13 H 1.080710 1.801496 0.000000 14 C 3.027183 4.106902 2.818605 0.000000 15 H 2.823866 3.859482 2.243659 1.082087 0.000000 16 H 4.107374 5.186762 3.856084 1.081037 1.804277 17 O 4.152720 4.847567 4.754771 3.403791 4.312228 18 S 3.662205 4.006441 4.502600 4.225998 4.876915 19 O 3.488513 3.732561 4.171672 4.382084 4.789010 16 17 18 19 16 H 0.000000 17 O 3.700375 0.000000 18 S 4.852052 1.701560 0.000000 19 O 5.079873 2.625578 1.456218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534338 1.1309616 0.9686293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9488446706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000854 -0.000051 0.000538 Rot= 1.000000 -0.000180 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322593913854E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-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 0.000219649 0.000206806 -0.000174937 2 6 -0.000200870 0.000217409 -0.000224702 3 6 0.000032408 0.000242020 -0.000215306 4 6 0.000053331 0.000254276 0.000019047 5 6 -0.000000738 0.000103519 -0.000046647 6 6 0.000279091 0.000136174 -0.000079917 7 1 0.000034707 0.000033165 -0.000019643 8 1 -0.000028708 0.000033883 -0.000022436 9 1 0.000004475 0.000002387 -0.000000464 10 1 0.000052090 0.000021039 -0.000019698 11 6 0.000322748 -0.000257593 0.000386628 12 1 0.000054412 -0.000050522 0.000033108 13 1 0.000031556 -0.000031080 0.000048117 14 6 0.000131029 -0.000143275 0.000405650 15 1 0.000002167 -0.000074419 0.000055865 16 1 0.000019792 -0.000010639 0.000040650 17 8 -0.000469804 -0.000193681 0.000147814 18 16 -0.000565476 0.000106379 0.000408784 19 8 0.000028141 -0.000595848 -0.000741913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741913 RMS 0.000221102 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040007638 at pt 73 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78570 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459072 -1.980829 0.593895 2 6 0 0.676811 -1.241328 -0.709532 3 6 0 1.435141 0.051297 -0.418667 4 6 0 0.802332 0.844799 0.664412 5 6 0 -0.419664 0.166573 1.235669 6 6 0 -0.119949 -1.257746 1.565787 7 1 0 0.748631 -3.018503 0.662223 8 1 0 1.113903 -1.854421 -1.522938 9 1 0 -0.879079 0.732126 2.065694 10 1 0 -0.374538 -1.627273 2.551598 11 6 0 1.226087 2.038500 1.087632 12 1 0 0.739388 2.603040 1.869170 13 1 0 2.082970 2.548137 0.670506 14 6 0 2.535281 0.393058 -1.090143 15 1 0 3.086850 1.305371 -0.904784 16 1 0 2.961958 -0.205758 -1.882592 17 8 0 -0.630025 -0.896376 -1.218721 18 16 0 -1.601730 0.084551 -0.223554 19 8 0 -1.713532 1.436445 -0.752996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514329 0.000000 3 C 2.471341 1.526613 0.000000 4 C 2.847275 2.501081 1.484302 0.000000 5 C 2.407361 2.639744 2.488054 1.509834 0.000000 6 C 1.342642 2.410844 2.840767 2.466532 1.492479 7 H 1.079481 2.246156 3.326152 3.863675 3.440706 8 H 2.219406 1.108405 2.225841 3.488175 3.747820 9 H 3.364070 3.743955 3.462830 2.191673 1.104471 10 H 2.156968 3.448080 3.861995 3.325302 2.225217 11 C 4.121540 3.780049 2.502322 1.335517 2.496902 12 H 4.766210 4.629556 3.497094 2.132326 2.771478 13 H 4.811907 4.271046 2.800034 2.131063 3.500633 14 C 3.575187 2.503995 1.333412 2.507119 3.767279 15 H 4.466583 3.511707 2.130060 2.809541 4.263101 16 H 3.943133 2.769544 2.130804 3.500698 4.614926 17 O 2.376498 1.444329 2.408959 2.937606 2.682935 18 S 3.030003 2.680649 3.043314 2.673196 1.879718 19 O 4.267562 3.589721 3.456090 2.947654 2.690996 6 7 8 9 10 6 C 0.000000 7 H 2.161277 0.000000 8 H 3.379147 2.502687 0.000000 9 H 2.187643 4.322776 4.851854 0.000000 10 H 1.083139 2.601301 4.343835 2.461184 0.000000 11 C 3.592449 5.097275 4.688549 2.663633 4.259470 12 H 3.966884 5.749656 5.613877 2.481607 4.427424 13 H 4.487664 5.724334 5.013263 3.744086 5.197298 14 C 4.102361 4.231034 2.694214 4.661773 5.080459 15 H 4.791331 5.159328 3.776099 4.988080 5.703349 16 H 4.743011 4.391632 2.502548 5.587679 5.728434 17 O 2.853813 3.153104 2.012879 3.674430 3.848999 18 S 2.683128 3.992210 3.580876 2.486411 3.483936 19 O 3.895501 5.283148 4.406472 3.022812 4.701023 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.080728 1.801395 0.000000 14 C 3.027238 4.106920 2.819368 0.000000 15 H 2.823054 3.858671 2.243608 1.082082 0.000000 16 H 4.107575 5.186992 3.856795 1.081023 1.804223 17 O 4.168683 4.863772 4.774326 3.420283 4.331444 18 S 3.678814 4.025309 4.521682 4.238043 4.892571 19 O 3.520191 3.775383 4.204242 4.388022 4.804570 16 17 18 19 16 H 0.000000 17 O 3.717529 0.000000 18 S 4.864559 1.701994 0.000000 19 O 5.082620 2.613990 1.456168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576021 1.1251418 0.9672580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8824180791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000901 -0.000048 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432461068E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 0.000051575 0.000072948 -0.000034880 2 6 -0.000048898 0.000050589 -0.000033208 3 6 0.000092538 0.000109304 -0.000090818 4 6 0.000095351 0.000226857 0.000066807 5 6 -0.000000956 0.000053126 -0.000031039 6 6 0.000049204 0.000064592 -0.000012803 7 1 0.000006578 0.000019057 -0.000004841 8 1 -0.000009885 0.000010502 0.000000143 9 1 -0.000000400 0.000004353 -0.000004238 10 1 0.000012082 0.000014217 -0.000013323 11 6 0.000102242 -0.000250870 0.000107307 12 1 0.000025905 -0.000043660 -0.000007672 13 1 -0.000000093 -0.000034218 0.000021461 14 6 -0.000052242 -0.000032159 0.000111185 15 1 -0.000023770 -0.000040602 0.000010194 16 1 -0.000001699 -0.000000293 0.000010980 17 8 -0.000065377 -0.000058390 0.000045550 18 16 -0.000144942 0.000099763 0.000004857 19 8 -0.000087213 -0.000265116 -0.000145662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265116 RMS 0.000080390 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104265105 at pt 149 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 = 0.30108 NET REACTION COORDINATE UP TO THIS POINT = 6.08678 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001275 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 0.445094 -2.054545 0.590778 2 6 0 0.975211 -1.399629 -0.506027 3 6 0 1.468805 -0.004105 -0.372005 4 6 0 0.824843 0.801698 0.699142 5 6 0 -0.209663 0.097461 1.488399 6 6 0 -0.171188 -1.276430 1.604883 7 1 0 0.362168 -3.136170 0.613673 8 1 0 1.259542 -1.943630 -1.408216 9 1 0 -0.767392 0.703118 2.203589 10 1 0 -0.712235 -1.783881 2.404312 11 6 0 1.164850 2.070068 0.973829 12 1 0 0.696582 2.654580 1.752097 13 1 0 1.926191 2.615559 0.436504 14 6 0 2.452361 0.448657 -1.162201 15 1 0 2.867219 1.444393 -1.087125 16 1 0 2.910644 -0.143356 -1.941454 17 8 0 -0.766096 -0.805762 -1.205524 18 16 0 -1.575455 0.126752 -0.427597 19 8 0 -1.837405 1.514458 -0.615496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383083 0.000000 3 C 2.485808 1.486300 0.000000 4 C 2.883414 2.514137 1.487065 0.000000 5 C 2.421892 2.760968 2.507723 1.479554 0.000000 6 C 1.419040 2.405275 2.866440 2.476098 1.379357 7 H 1.085041 2.155254 3.464973 3.965877 3.398309 8 H 2.161389 1.091204 2.208910 3.488086 3.836013 9 H 3.417014 3.847107 3.483451 2.192782 1.090586 10 H 2.168311 3.386030 3.953793 3.457663 2.151958 11 C 4.204427 3.776869 2.491154 1.341574 2.458709 12 H 4.856724 4.649019 3.489519 2.135026 2.725743 13 H 4.901767 4.232548 2.779483 2.138232 3.465426 14 C 3.656238 2.455340 1.340441 2.497608 3.772982 15 H 4.574343 3.464943 2.136610 2.788387 4.232582 16 H 4.017932 2.717457 2.135757 3.495202 4.643081 17 O 2.500628 1.968280 2.516384 2.956817 2.895281 18 S 3.142891 2.973532 3.047578 2.736151 2.353144 19 O 4.404847 4.051506 3.646416 3.053501 3.013934 6 7 8 9 10 6 C 0.000000 7 H 2.173844 0.000000 8 H 3.401603 2.513058 0.000000 9 H 2.152329 4.306260 4.915168 0.000000 10 H 1.090562 2.487854 4.295206 2.495695 0.000000 11 C 3.658180 5.280050 4.668284 2.667288 4.519143 12 H 4.028342 5.911060 5.607855 2.480982 4.702137 13 H 4.572930 5.963216 4.963227 3.746386 5.494418 14 C 4.185174 4.513714 2.684469 4.664772 5.264875 15 H 4.886891 5.490861 3.763832 4.958698 5.951838 16 H 4.833016 4.688319 2.500293 5.605877 5.890862 17 O 2.910985 3.164373 2.332175 3.728106 3.740392 18 S 2.841102 3.935135 3.644901 2.812171 3.523546 19 O 3.936422 5.289359 4.709338 3.122570 4.611321 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.079777 1.801179 0.000000 14 C 2.974774 4.054873 2.743753 0.000000 15 H 2.745370 3.773248 2.139768 1.081312 0.000000 16 H 4.055357 5.135449 3.772989 1.080619 1.803528 17 O 4.092497 4.781309 4.652967 3.454548 4.275300 18 S 3.640019 4.037714 4.382049 4.106892 4.680652 19 O 3.442121 3.650544 4.060023 4.453865 4.728724 16 17 18 19 16 H 0.000000 17 O 3.807727 0.000000 18 S 4.742342 1.459389 0.000000 19 O 5.201008 2.622833 1.424658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931419 1.0958945 0.9334086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2240290102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= -0.010010 -0.000677 -0.005718 Rot= 1.000000 0.000136 -0.000191 0.000393 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917849801863E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368600 -0.000380577 0.000062697 2 6 0.004064056 -0.001280470 0.001764539 3 6 0.000424095 -0.000424382 0.000260492 4 6 0.000177846 -0.000197208 0.000151697 5 6 0.002212846 0.000040175 0.002529051 6 6 -0.000107308 -0.000090583 0.000387440 7 1 -0.000175010 0.000069566 -0.000053157 8 1 0.000377211 -0.000115051 0.000155666 9 1 0.000140119 0.000005391 0.000146651 10 1 -0.000108528 -0.000003640 -0.000159380 11 6 -0.000127939 -0.000055130 -0.000190597 12 1 0.000014223 -0.000008208 0.000004816 13 1 -0.000054327 0.000015255 -0.000063291 14 6 -0.000219218 0.000197497 -0.000053839 15 1 -0.000114377 0.000046549 -0.000090680 16 1 0.000031573 0.000006672 0.000038007 17 8 -0.004011959 0.000939766 -0.002282302 18 16 -0.002293772 0.001008936 -0.002738713 19 8 -0.000598129 0.000225444 0.000130905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064056 RMS 0.001111416 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 = 0.000008048 at pt 15 Maximum DWI gradient std dev = 0.045039682 at pt 19 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.30499 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448401 -2.055977 0.588692 2 6 0 0.998698 -1.408673 -0.493461 3 6 0 1.471072 -0.006378 -0.370056 4 6 0 0.826313 0.800373 0.700114 5 6 0 -0.196371 0.095202 1.503516 6 6 0 -0.172147 -1.274173 1.607545 7 1 0 0.349489 -3.136659 0.610386 8 1 0 1.281380 -1.949572 -1.397596 9 1 0 -0.758363 0.703500 2.213209 10 1 0 -0.722593 -1.786759 2.397063 11 6 0 1.164184 2.069994 0.972539 12 1 0 0.697426 2.654261 1.751998 13 1 0 1.922362 2.616813 0.431794 14 6 0 2.451321 0.450089 -1.162815 15 1 0 2.859548 1.448722 -1.093271 16 1 0 2.912825 -0.142684 -1.939585 17 8 0 -0.784807 -0.800438 -1.214803 18 16 0 -1.580132 0.128295 -0.434245 19 8 0 -1.840182 1.515779 -0.614933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375821 0.000000 3 C 2.483125 1.484856 0.000000 4 C 2.883395 2.516787 1.487220 0.000000 5 C 2.424913 2.770875 2.510171 1.479393 0.000000 6 C 1.426309 2.408982 2.866771 2.474690 1.373534 7 H 1.085417 2.150788 3.466681 3.966817 3.397142 8 H 2.156506 1.090845 2.206315 3.488505 3.844646 9 H 3.421994 3.856760 3.485336 2.193180 1.090653 10 H 2.171153 3.385397 3.954601 3.460057 2.148747 11 C 4.205154 3.778579 2.491598 1.341756 2.456186 12 H 4.858151 4.651911 3.490077 2.135409 2.722020 13 H 4.902259 4.232468 2.779884 2.138404 3.463544 14 C 3.655111 2.452171 1.340790 2.496768 3.774326 15 H 4.574445 3.462260 2.137340 2.787585 4.232489 16 H 4.015752 2.712542 2.135568 3.494409 4.645281 17 O 2.519876 2.017715 2.536360 2.970725 2.921932 18 S 3.151569 3.002689 3.054850 2.743982 2.381345 19 O 4.409508 4.077550 3.652578 3.057997 3.034465 6 7 8 9 10 6 C 0.000000 7 H 2.176072 0.000000 8 H 3.405845 2.511890 0.000000 9 H 2.149806 4.306182 4.923135 0.000000 10 H 1.090446 2.482701 4.294398 2.497292 0.000000 11 C 3.656838 5.282435 4.667781 2.665100 4.523686 12 H 4.026116 5.912622 5.608585 2.477399 4.706932 13 H 4.572650 5.967267 4.960786 3.744395 5.499956 14 C 4.186951 4.519591 2.679974 4.665171 5.267822 15 H 4.888736 5.498052 3.759206 4.957565 5.956719 16 H 4.835230 4.694351 2.494035 5.607080 5.892856 17 O 2.926675 3.174251 2.371297 3.743500 3.744633 18 S 2.849253 3.933779 3.665219 2.831108 3.524075 19 O 3.937713 5.285948 4.729204 3.135046 4.607372 11 12 13 14 15 11 C 0.000000 12 H 1.080180 0.000000 13 H 1.079931 1.801336 0.000000 14 C 2.973306 4.053474 2.741763 0.000000 15 H 2.743685 3.771426 2.137423 1.081089 0.000000 16 H 4.053905 5.134070 3.770846 1.080619 1.803235 17 O 4.101513 4.788932 4.660220 3.469733 4.284252 18 S 3.644243 4.043196 4.382945 4.109377 4.678526 19 O 3.442882 3.652116 4.057665 4.455655 4.724485 16 17 18 19 16 H 0.000000 17 O 3.824975 0.000000 18 S 4.746172 1.450641 0.000000 19 O 5.205408 2.615057 1.423161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900672 1.0894142 0.9297509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8273724846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= -0.000008 -0.000033 -0.000001 Rot= 1.000000 0.000009 0.000028 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828106534044E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 0.000620937 -0.000480975 -0.000068900 2 6 0.006240312 -0.002116970 0.003070960 3 6 0.000783659 -0.000661614 0.000564426 4 6 0.000453390 -0.000385269 0.000372054 5 6 0.003545729 -0.000280725 0.003937413 6 6 -0.000161854 0.000111359 0.000590816 7 1 -0.000262526 0.000049527 -0.000075562 8 1 0.000583151 -0.000175460 0.000250685 9 1 0.000244251 0.000004096 0.000249766 10 1 -0.000192811 -0.000033226 -0.000194059 11 6 -0.000189743 -0.000033278 -0.000380034 12 1 0.000022250 -0.000009696 -0.000003091 13 1 -0.000101254 0.000028839 -0.000113468 14 6 -0.000335275 0.000399075 -0.000154962 15 1 -0.000195927 0.000086997 -0.000150878 16 1 0.000051740 0.000020284 0.000049662 17 8 -0.006450153 0.001539984 -0.003598251 18 16 -0.003619053 0.001433822 -0.004578781 19 8 -0.001036823 0.000503230 0.000232204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450153 RMS 0.001775018 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 = 0.000005549 at pt 14 Maximum DWI gradient std dev = 0.025679345 at pt 25 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60997 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451270 -2.057529 0.587365 2 6 0 1.021674 -1.417144 -0.481064 3 6 0 1.474118 -0.008827 -0.367550 4 6 0 0.828433 0.798789 0.701658 5 6 0 -0.182928 0.093074 1.518311 6 6 0 -0.172990 -1.272644 1.610065 7 1 0 0.337969 -3.137195 0.607381 8 1 0 1.306171 -1.956435 -1.385334 9 1 0 -0.747254 0.703485 2.224417 10 1 0 -0.732222 -1.789374 2.390512 11 6 0 1.163500 2.070004 0.970979 12 1 0 0.698282 2.654060 1.751605 13 1 0 1.917815 2.618407 0.426205 14 6 0 2.450168 0.451780 -1.163596 15 1 0 2.850822 1.453677 -1.100193 16 1 0 2.915137 -0.141617 -1.937823 17 8 0 -0.803203 -0.795943 -1.224866 18 16 0 -1.585213 0.130125 -0.440936 19 8 0 -1.843262 1.517512 -0.614246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370034 0.000000 3 C 2.480980 1.483559 0.000000 4 C 2.883378 2.519232 1.487399 0.000000 5 C 2.427748 2.780166 2.512500 1.479124 0.000000 6 C 1.432362 2.412659 2.867256 2.473638 1.368832 7 H 1.085779 2.147263 3.468142 3.967545 3.396434 8 H 2.152352 1.090632 2.203921 3.489273 3.853448 9 H 3.426310 3.865980 3.487144 2.193324 1.090712 10 H 2.173453 3.385359 3.955400 3.462147 2.146175 11 C 4.206063 3.780046 2.491923 1.341936 2.453711 12 H 4.859583 4.654470 3.490516 2.135734 2.718383 13 H 4.903174 4.232243 2.780157 2.138607 3.461665 14 C 3.654873 2.449352 1.341091 2.495919 3.775513 15 H 4.575399 3.459873 2.137990 2.786683 4.232192 16 H 4.014715 2.708194 2.135399 3.493645 4.647359 17 O 2.539583 2.066231 2.557486 2.986118 2.949596 18 S 3.160775 3.031751 3.063364 2.752875 2.409653 19 O 4.414710 4.103389 3.659997 3.063678 3.055083 6 7 8 9 10 6 C 0.000000 7 H 2.177844 0.000000 8 H 3.409972 2.510483 0.000000 9 H 2.147625 4.306198 4.931738 0.000000 10 H 1.090343 2.478202 4.294179 2.498432 0.000000 11 C 3.656218 5.284755 4.667417 2.662605 4.528094 12 H 4.024692 5.914195 5.609508 2.473433 4.711544 13 H 4.573103 5.971239 4.958323 3.742070 5.505428 14 C 4.189009 4.525316 2.675331 4.665351 5.270870 15 H 4.890988 5.505120 3.754479 4.956004 5.961595 16 H 4.837691 4.700355 2.487484 5.608168 5.895152 17 O 2.943000 3.184473 2.412872 3.761512 3.750053 18 S 2.858101 3.933571 3.688594 2.852196 3.525503 19 O 3.939840 5.283601 4.752033 3.149901 4.604180 11 12 13 14 15 11 C 0.000000 12 H 1.080243 0.000000 13 H 1.080053 1.801448 0.000000 14 C 2.971629 4.051856 2.739552 0.000000 15 H 2.741655 3.769231 2.134711 1.080898 0.000000 16 H 4.052238 5.132459 3.768424 1.080622 1.802977 17 O 4.111364 4.797537 4.667736 3.484967 4.292812 18 S 3.648569 4.048683 4.383456 4.112178 4.675983 19 O 3.443661 3.653552 4.054653 4.457703 4.719603 16 17 18 19 16 H 0.000000 17 O 3.842200 0.000000 18 S 4.750544 1.443499 0.000000 19 O 5.210271 2.608956 1.421783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867305 1.0826551 0.9258119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4055976179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000048 -0.000032 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708062178046E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680125 -0.000560362 0.000028964 2 6 0.007163040 -0.002408972 0.003705898 3 6 0.001184223 -0.000826722 0.000878091 4 6 0.000784485 -0.000548747 0.000631871 5 6 0.004266675 -0.000446229 0.004579367 6 6 -0.000173541 0.000042628 0.000682181 7 1 -0.000275330 0.000037254 -0.000078045 8 1 0.000750024 -0.000221100 0.000349043 9 1 0.000343906 -0.000005257 0.000337158 10 1 -0.000219129 -0.000042621 -0.000192567 11 6 -0.000224519 0.000002745 -0.000550974 12 1 0.000024850 -0.000006184 -0.000015363 13 1 -0.000141262 0.000043286 -0.000159155 14 6 -0.000418399 0.000574195 -0.000253296 15 1 -0.000261162 0.000120652 -0.000199093 16 1 0.000063775 0.000037469 0.000051305 17 8 -0.007565448 0.001535977 -0.004558846 18 16 -0.004610724 0.001856734 -0.005572131 19 8 -0.001371589 0.000815253 0.000335592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565448 RMS 0.002122132 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 = 0.000003920 at pt 33 Maximum DWI gradient std dev = 0.014417054 at pt 24 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91499 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453765 -2.059184 0.586803 2 6 0 1.043833 -1.424982 -0.468812 3 6 0 1.478046 -0.011451 -0.364400 4 6 0 0.831338 0.796911 0.703858 5 6 0 -0.169352 0.090946 1.532707 6 6 0 -0.173713 -1.271843 1.612473 7 1 0 0.327960 -3.137822 0.604813 8 1 0 1.333741 -1.964153 -1.371298 9 1 0 -0.733961 0.703006 2.237225 10 1 0 -0.741010 -1.791741 2.384814 11 6 0 1.162795 2.070123 0.969101 12 1 0 0.699048 2.654075 1.750753 13 1 0 1.912509 2.620354 0.419646 14 6 0 2.448897 0.453757 -1.164574 15 1 0 2.841017 1.459266 -1.107879 16 1 0 2.917459 -0.140032 -1.936333 17 8 0 -0.821220 -0.792301 -1.235668 18 16 0 -1.590711 0.132232 -0.447747 19 8 0 -1.846672 1.519708 -0.613391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365545 0.000000 3 C 2.479344 1.482401 0.000000 4 C 2.883321 2.521332 1.487566 0.000000 5 C 2.430241 2.788537 2.514641 1.478769 0.000000 6 C 1.437232 2.416116 2.867912 2.472944 1.365128 7 H 1.086099 2.144520 3.469333 3.968038 3.396065 8 H 2.148848 1.090520 2.201753 3.490295 3.862120 9 H 3.429910 3.874471 3.488822 2.193216 1.090755 10 H 2.175283 3.385758 3.956238 3.463959 2.144153 11 C 4.207142 3.781204 2.492098 1.342119 2.451409 12 H 4.861045 4.656614 3.490808 2.136013 2.715012 13 H 4.904483 4.231867 2.780266 2.138843 3.459907 14 C 3.655509 2.447029 1.341361 2.495053 3.776532 15 H 4.577161 3.457913 2.138565 2.785663 4.231704 16 H 4.014865 2.704660 2.135279 3.492903 4.649300 17 O 2.559684 2.113476 2.579818 3.003049 2.978080 18 S 3.170565 3.060422 3.073249 2.763026 2.438065 19 O 4.420514 4.128816 3.668814 3.070720 3.075793 6 7 8 9 10 6 C 0.000000 7 H 2.179205 0.000000 8 H 3.413884 2.508806 0.000000 9 H 2.145745 4.306322 4.940706 0.000000 10 H 1.090244 2.474477 4.294496 2.499119 0.000000 11 C 3.656352 5.286998 4.667127 2.659855 4.532407 12 H 4.024135 5.915823 5.610533 2.469178 4.716046 13 H 4.574315 5.975088 4.955821 3.739468 5.510865 14 C 4.191393 4.530844 2.670693 4.665292 5.274081 15 H 4.893656 5.511986 3.749809 4.954001 5.966479 16 H 4.840492 4.706344 2.480896 5.609115 5.897868 17 O 2.959921 3.195224 2.456724 3.782135 3.756755 18 S 2.867719 3.934773 3.714862 2.875566 3.528040 19 O 3.942844 5.282578 4.777734 3.167198 4.601893 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080152 1.801520 0.000000 14 C 2.969725 4.050001 2.737080 0.000000 15 H 2.739238 3.766614 2.131569 1.080749 0.000000 16 H 4.050330 5.130593 3.765672 1.080623 1.802757 17 O 4.121988 4.807019 4.675420 3.500198 4.300914 18 S 3.653035 4.054144 4.383568 4.115295 4.673008 19 O 3.444435 3.654676 4.050930 4.460042 4.714086 16 17 18 19 16 H 0.000000 17 O 3.859288 0.000000 18 S 4.755377 1.437949 0.000000 19 O 5.215540 2.604643 1.420578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831431 1.0756371 0.9215951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9598882079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000105 -0.000029 0.000049 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573947929587E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658260 -0.000593176 0.000163064 2 6 0.007275273 -0.002407293 0.003955634 3 6 0.001536775 -0.000916078 0.001146532 4 6 0.001106188 -0.000672670 0.000885021 5 6 0.004550869 -0.000576807 0.004712195 6 6 -0.000160470 -0.000072672 0.000702803 7 1 -0.000250449 0.000023753 -0.000069744 8 1 0.000847040 -0.000243838 0.000425549 9 1 0.000418296 -0.000019086 0.000395197 10 1 -0.000215190 -0.000043712 -0.000171483 11 6 -0.000242283 0.000041714 -0.000692376 12 1 0.000021837 0.000001312 -0.000031590 13 1 -0.000170679 0.000052921 -0.000193559 14 6 -0.000478728 0.000705802 -0.000337556 15 1 -0.000305497 0.000139532 -0.000228506 16 1 0.000064621 0.000055886 0.000042910 17 8 -0.007892255 0.001335928 -0.005063552 18 16 -0.005167496 0.002128545 -0.006070173 19 8 -0.001596111 0.001059940 0.000429635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892255 RMS 0.002258088 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009824625 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22002 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455968 -2.060910 0.586871 2 6 0 1.065068 -1.432223 -0.456650 3 6 0 1.482823 -0.014215 -0.360618 4 6 0 0.835045 0.794757 0.706717 5 6 0 -0.155722 0.088719 1.546636 6 6 0 -0.174322 -1.271636 1.614779 7 1 0 0.319425 -3.138562 0.602686 8 1 0 1.363358 -1.972466 -1.355710 9 1 0 -0.718818 0.702051 2.251312 10 1 0 -0.748990 -1.793886 2.379922 11 6 0 1.162063 2.070348 0.966912 12 1 0 0.699607 2.654387 1.749325 13 1 0 1.906551 2.622563 0.412209 14 6 0 2.447494 0.455988 -1.165749 15 1 0 2.830307 1.465328 -1.116142 16 1 0 2.919585 -0.137883 -1.935287 17 8 0 -0.838894 -0.789350 -1.246977 18 16 0 -1.596525 0.134560 -0.454726 19 8 0 -1.850391 1.522285 -0.612358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362052 0.000000 3 C 2.478129 1.481380 0.000000 4 C 2.883210 2.523049 1.487702 0.000000 5 C 2.432328 2.795845 2.516554 1.478369 0.000000 6 C 1.441116 2.419234 2.868699 2.472525 1.362188 7 H 1.086382 2.142374 3.470301 3.968335 3.395901 8 H 2.145879 1.090481 2.199824 3.491453 3.870362 9 H 3.432848 3.882066 3.490335 2.192911 1.090789 10 H 2.176754 3.386406 3.957117 3.465524 2.142553 11 C 4.208360 3.782055 2.492113 1.342302 2.449386 12 H 4.862580 4.658355 3.490949 2.136258 2.712070 13 H 4.906080 4.231347 2.780181 2.139097 3.458361 14 C 3.656860 2.445254 1.341610 2.494170 3.777387 15 H 4.579530 3.456415 2.139061 2.784520 4.231053 16 H 4.016057 2.702021 2.135219 3.492178 4.651091 17 O 2.580025 2.159392 2.603236 3.021322 3.006992 18 S 3.180840 3.088510 3.084376 2.774409 2.466468 19 O 4.426820 4.153705 3.678929 3.079095 3.096493 6 7 8 9 10 6 C 0.000000 7 H 2.180259 0.000000 8 H 3.417518 2.506969 0.000000 9 H 2.144082 4.306532 4.949657 0.000000 10 H 1.090152 2.471483 4.295212 2.499430 0.000000 11 C 3.657118 5.289181 4.666844 2.656997 4.536632 12 H 4.024364 5.917565 5.611557 2.464860 4.720510 13 H 4.576133 5.978780 4.953270 3.736741 5.516232 14 C 4.194037 4.536169 2.666238 4.665017 5.277426 15 H 4.896601 5.518578 3.745365 4.951629 5.971290 16 H 4.843617 4.712346 2.474560 5.609908 5.901001 17 O 2.977231 3.206517 2.502299 3.804829 3.764515 18 S 2.878003 3.937298 3.743292 2.900872 3.531636 19 O 3.946561 5.282796 4.805626 3.186511 4.600415 11 12 13 14 15 11 C 0.000000 12 H 1.080341 0.000000 13 H 1.080231 1.801557 0.000000 14 C 2.967614 4.047928 2.734341 0.000000 15 H 2.736458 3.763595 2.127998 1.080636 0.000000 16 H 4.048200 5.128492 3.762583 1.080620 1.802569 17 O 4.133160 4.817067 4.683110 3.515368 4.308565 18 S 3.657614 4.059506 4.383295 4.118611 4.669610 19 O 3.445192 3.655365 4.046599 4.462628 4.708076 16 17 18 19 16 H 0.000000 17 O 3.876125 0.000000 18 S 4.760413 1.433624 0.000000 19 O 5.221012 2.601831 1.419534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793978 1.0684401 0.9171559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4978895090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000150 -0.000025 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436046929957E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000609660 -0.000595995 0.000286546 2 6 0.006952286 -0.002259492 0.003971479 3 6 0.001808472 -0.000948489 0.001349825 4 6 0.001379003 -0.000752981 0.001099242 5 6 0.004556812 -0.000674606 0.004556050 6 6 -0.000132817 -0.000184083 0.000684669 7 1 -0.000211386 0.000012076 -0.000057443 8 1 0.000881473 -0.000246442 0.000476872 9 1 0.000463507 -0.000033783 0.000423258 10 1 -0.000197277 -0.000040838 -0.000144882 11 6 -0.000250907 0.000075270 -0.000795766 12 1 0.000014076 0.000010875 -0.000049469 13 1 -0.000188597 0.000056888 -0.000215047 14 6 -0.000523910 0.000785919 -0.000401305 15 1 -0.000329397 0.000145632 -0.000240714 16 1 0.000055744 0.000072256 0.000027425 17 8 -0.007773407 0.001094136 -0.005220496 18 16 -0.005385589 0.002270376 -0.006258636 19 8 -0.001727746 0.001213280 0.000508392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773407 RMS 0.002266148 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= -0.0004338403 Current lowest Hessian eigenvalue = 0.0000523097 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007490723 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52507 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457971 -2.062691 0.587450 2 6 0 1.085380 -1.438928 -0.444542 3 6 0 1.488381 -0.017089 -0.356247 4 6 0 0.839529 0.792361 0.710206 5 6 0 -0.142102 0.086340 1.560073 6 6 0 -0.174813 -1.271902 1.617003 7 1 0 0.312228 -3.139419 0.600967 8 1 0 1.394266 -1.981108 -1.338856 9 1 0 -0.702239 0.700638 2.266310 10 1 0 -0.756248 -1.795841 2.375730 11 6 0 1.161297 2.070672 0.964439 12 1 0 0.699847 2.655046 1.747243 13 1 0 1.900079 2.624932 0.404046 14 6 0 2.445946 0.458415 -1.167111 15 1 0 2.818907 1.471678 -1.124780 16 1 0 2.921310 -0.135187 -1.934825 17 8 0 -0.856277 -0.786937 -1.258608 18 16 0 -1.602572 0.137065 -0.461903 19 8 0 -1.854389 1.525155 -0.611145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359312 0.000000 3 C 2.477255 1.480484 0.000000 4 C 2.883050 2.524389 1.487797 0.000000 5 C 2.434012 2.802077 2.518224 1.477950 0.000000 6 C 1.444209 2.421973 2.869578 2.472316 1.359827 7 H 1.086631 2.140682 3.471100 3.968484 3.395853 8 H 2.143352 1.090489 2.198124 3.492638 3.877957 9 H 3.435206 3.888708 3.491669 2.192469 1.090819 10 H 2.177954 3.387169 3.958031 3.466880 2.141279 11 C 4.209689 3.782630 2.491976 1.342479 2.447694 12 H 4.864223 4.659741 3.490954 2.136481 2.709642 13 H 4.907863 4.230697 2.779895 2.139350 3.457072 14 C 3.658757 2.444004 1.341840 2.493274 3.778089 15 H 4.582304 3.455353 2.139479 2.783269 4.230268 16 H 4.018107 2.700245 2.135215 3.491468 4.652728 17 O 2.600524 2.204048 2.627611 3.040751 3.036053 18 S 3.191536 3.115950 3.096598 2.786953 2.494781 19 O 4.433540 4.178012 3.690203 3.088713 3.117099 6 7 8 9 10 6 C 0.000000 7 H 2.181091 0.000000 8 H 3.420830 2.505075 0.000000 9 H 2.142590 4.306802 4.958257 0.000000 10 H 1.090067 2.469135 4.296182 2.499459 0.000000 11 C 3.658392 5.291321 4.666516 2.654172 4.540776 12 H 4.025284 5.919461 5.612500 2.460688 4.724997 13 H 4.578400 5.982289 4.950672 3.734032 5.521489 14 C 4.196863 4.541283 2.662105 4.664560 5.280855 15 H 4.899690 5.524839 3.741278 4.948986 5.975950 16 H 4.847017 4.718364 2.468698 5.610548 5.904498 17 O 2.994782 3.218321 2.549005 3.829054 3.773103 18 S 2.888863 3.941002 3.773161 2.927689 3.536177 19 O 3.950841 5.284098 4.834998 3.207340 4.599603 11 12 13 14 15 11 C 0.000000 12 H 1.080376 0.000000 13 H 1.080297 1.801567 0.000000 14 C 2.965333 4.045678 2.731355 0.000000 15 H 2.733368 3.760226 2.124041 1.080552 0.000000 16 H 4.045886 5.126200 3.759186 1.080610 1.802407 17 O 4.144692 4.827412 4.690710 3.530432 4.315811 18 S 3.662276 4.064688 4.382683 4.122024 4.665841 19 O 3.445928 3.655512 4.041800 4.465413 4.701742 16 17 18 19 16 H 0.000000 17 O 3.892584 0.000000 18 S 4.765410 1.430201 0.000000 19 O 5.226487 2.600232 1.418619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755730 1.0611251 0.9125426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0258708865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000180 -0.000020 0.000079 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300413657351E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565765 -0.000579969 0.000380351 2 6 0.006435675 -0.002055921 0.003854374 3 6 0.001990771 -0.000940494 0.001483821 4 6 0.001583507 -0.000791475 0.001259180 5 6 0.004396586 -0.000741110 0.004256196 6 6 -0.000095532 -0.000267040 0.000648212 7 1 -0.000171140 0.000003070 -0.000045070 8 1 0.000868446 -0.000234844 0.000503734 9 1 0.000481847 -0.000046844 0.000426638 10 1 -0.000175030 -0.000036398 -0.000119894 11 6 -0.000254730 0.000098542 -0.000857803 12 1 0.000003293 0.000020419 -0.000066535 13 1 -0.000196058 0.000055839 -0.000224248 14 6 -0.000556920 0.000814682 -0.000442342 15 1 -0.000336022 0.000141708 -0.000239367 16 1 0.000040228 0.000084218 0.000008631 17 8 -0.007426497 0.000879580 -0.005144504 18 16 -0.005367955 0.002313622 -0.006249115 19 8 -0.001786231 0.001282414 0.000567741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426497 RMS 0.002201148 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005974926 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83014 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459872 -2.064511 0.588445 2 6 0 1.104846 -1.445170 -0.432467 3 6 0 1.494630 -0.020042 -0.351344 4 6 0 0.844727 0.789767 0.714274 5 6 0 -0.128545 0.083796 1.573026 6 6 0 -0.175170 -1.272528 1.619159 7 1 0 0.306195 -3.140382 0.599605 8 1 0 1.425805 -1.989857 -1.321031 9 1 0 -0.684643 0.698805 2.281872 10 1 0 -0.762889 -1.797632 2.372104 11 6 0 1.160490 2.071079 0.961731 12 1 0 0.699675 2.656065 1.744488 13 1 0 1.893239 2.627360 0.395342 14 6 0 2.444249 0.460963 -1.168636 15 1 0 2.807037 1.478126 -1.133608 16 1 0 2.922473 -0.132018 -1.935030 17 8 0 -0.873429 -0.784922 -1.270432 18 16 0 -1.608789 0.139713 -0.469284 19 8 0 -1.858635 1.528235 -0.609759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357142 0.000000 3 C 2.476647 1.479697 0.000000 4 C 2.882854 2.525395 1.487853 0.000000 5 C 2.435335 2.807311 2.519658 1.477534 0.000000 6 C 1.446681 2.424339 2.870512 2.472260 1.357910 7 H 1.086848 2.139336 3.471772 3.968530 3.395861 8 H 2.141191 1.090525 2.196634 3.493770 3.884792 9 H 3.437081 3.894424 3.492821 2.191942 1.090846 10 H 2.178947 3.387962 3.958963 3.468063 2.140255 11 C 4.211094 3.782974 2.491707 1.342647 2.446341 12 H 4.865981 4.660839 3.490847 2.136691 2.707750 13 H 4.909734 4.229933 2.779419 2.139590 3.456048 14 C 3.661025 2.443213 1.342054 2.492375 3.778655 15 H 4.585295 3.454666 2.139827 2.781936 4.229381 16 H 4.020803 2.699228 2.135260 3.490777 4.654217 17 O 2.621157 2.247596 2.652822 3.061170 3.065090 18 S 3.202616 3.142774 3.109765 2.800557 2.522951 19 O 4.440607 4.201761 3.702475 3.099446 3.137542 6 7 8 9 10 6 C 0.000000 7 H 2.181761 0.000000 8 H 3.423799 2.503213 0.000000 9 H 2.141240 4.307104 4.966267 0.000000 10 H 1.089988 2.467321 4.297276 2.499293 0.000000 11 C 3.660042 5.293418 4.666112 2.651494 4.544828 12 H 4.026774 5.921518 5.613311 2.456824 4.729526 13 H 4.580958 5.985589 4.948043 3.731460 5.526587 14 C 4.199780 4.546167 2.658377 4.663962 5.284300 15 H 4.902794 5.530719 3.737625 4.946178 5.980384 16 H 4.850610 4.724355 2.463448 5.611044 5.908263 17 O 3.012485 3.230595 2.596326 3.854342 3.782311 18 S 2.900222 3.945720 3.803854 2.955587 3.541517 19 O 3.955554 5.286306 4.865226 3.229202 4.599300 11 12 13 14 15 11 C 0.000000 12 H 1.080401 0.000000 13 H 1.080355 1.801558 0.000000 14 C 2.962934 4.043303 2.728171 0.000000 15 H 2.730047 3.756588 2.119777 1.080492 0.000000 16 H 4.043445 5.123776 3.755546 1.080594 1.802267 17 O 4.156455 4.837849 4.698183 3.545360 4.322724 18 S 3.666999 4.069621 4.381800 4.125459 4.661780 19 O 3.446647 3.655055 4.036690 4.468358 4.695256 16 17 18 19 16 H 0.000000 17 O 3.908561 0.000000 18 S 4.770176 1.427425 0.000000 19 O 5.231804 2.599579 1.417797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717327 1.0537331 0.9077941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5485380761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000196 -0.000017 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170424359152E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539570 -0.000552161 0.000444317 2 6 0.005861807 -0.001843075 0.003664958 3 6 0.002090323 -0.000905778 0.001554633 4 6 0.001715477 -0.000794405 0.001361880 5 6 0.004143847 -0.000776958 0.003898187 6 6 -0.000050478 -0.000317285 0.000604280 7 1 -0.000134959 -0.000003122 -0.000034182 8 1 0.000824641 -0.000215260 0.000509899 9 1 0.000478979 -0.000057023 0.000412619 10 1 -0.000152730 -0.000031459 -0.000099183 11 6 -0.000255358 0.000109614 -0.000879688 12 1 -0.000008558 0.000028253 -0.000080601 13 1 -0.000195135 0.000051258 -0.000223141 14 6 -0.000577908 0.000797888 -0.000461461 15 1 -0.000329655 0.000130924 -0.000228872 16 1 0.000021704 0.000090596 -0.000009878 17 8 -0.006977498 0.000710718 -0.004933285 18 16 -0.005203909 0.002289449 -0.006106578 19 8 -0.001790158 0.001287824 0.000606098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977498 RMS 0.002096744 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005107837 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13522 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461774 -2.066356 0.589784 2 6 0 1.123579 -1.451022 -0.420414 3 6 0 1.501472 -0.023048 -0.345980 4 6 0 0.850557 0.787024 0.718850 5 6 0 -0.115095 0.081101 1.585517 6 6 0 -0.175365 -1.273420 1.621264 7 1 0 0.301169 -3.141430 0.598555 8 1 0 1.457473 -1.998549 -1.302505 9 1 0 -0.666402 0.696602 2.297708 10 1 0 -0.768998 -1.799281 2.368915 11 6 0 1.159639 2.071544 0.958851 12 1 0 0.699039 2.657413 1.741098 13 1 0 1.886168 2.629766 0.386295 14 6 0 2.442408 0.463548 -1.170298 15 1 0 2.794896 1.484505 -1.142485 16 1 0 2.922976 -0.128503 -1.935914 17 8 0 -0.890418 -0.783190 -1.282380 18 16 0 -1.615134 0.142480 -0.476860 19 8 0 -1.863098 1.531460 -0.608217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355404 0.000000 3 C 2.476234 1.479004 0.000000 4 C 2.882636 2.526126 1.487875 0.000000 5 C 2.436357 2.811668 2.520877 1.477133 0.000000 6 C 1.448670 2.426365 2.871457 2.472306 1.356333 7 H 1.087039 2.138255 3.472345 3.968507 3.395892 8 H 2.139339 1.090576 2.195332 3.494803 3.890835 9 H 3.438564 3.899296 3.493803 2.191377 1.090869 10 H 2.179779 3.388730 3.959886 3.469099 2.139425 11 C 4.212534 3.783139 2.491335 1.342804 2.445305 12 H 4.867834 4.661717 3.490653 2.136890 2.706363 13 H 4.911605 4.229084 2.778784 2.139809 3.455268 14 C 3.663498 2.442789 1.342251 2.491487 3.779101 15 H 4.588336 3.454274 2.140113 2.780559 4.228427 16 H 4.023920 2.698819 2.135341 3.490112 4.655565 17 O 2.641957 2.290234 2.678768 3.082449 3.094020 18 S 3.214068 3.169067 3.123742 2.815101 2.550938 19 O 4.447979 4.225010 3.715588 3.111143 3.157772 6 7 8 9 10 6 C 0.000000 7 H 2.182311 0.000000 8 H 3.426427 2.501448 0.000000 9 H 2.140019 4.307413 4.973552 0.000000 10 H 1.089913 2.465928 4.298396 2.499005 0.000000 11 C 3.661941 5.295458 4.665629 2.649043 4.548758 12 H 4.028696 5.923705 5.613976 2.453370 4.734068 13 H 4.583659 5.988654 4.945415 3.729107 5.531469 14 C 4.202692 4.550781 2.655090 4.663269 5.287680 15 H 4.905804 5.536169 3.734431 4.943309 5.984524 16 H 4.854283 4.730235 2.458857 5.611416 5.912167 17 O 3.030310 3.243315 2.643879 3.880335 3.791984 18 S 2.912015 3.951304 3.834920 2.984187 3.547509 19 O 3.960603 5.289258 4.895835 3.251687 4.599370 11 12 13 14 15 11 C 0.000000 12 H 1.080418 0.000000 13 H 1.080406 1.801536 0.000000 14 C 2.960477 4.040867 2.724864 0.000000 15 H 2.726591 3.752783 2.115320 1.080451 0.000000 16 H 4.040944 5.121292 3.751756 1.080573 1.802145 17 O 4.168376 4.848251 4.705547 3.560148 4.329382 18 S 3.671774 4.074263 4.380725 4.128873 4.657516 19 O 3.447366 3.653983 4.031418 4.471438 4.688769 16 17 18 19 16 H 0.000000 17 O 3.923989 0.000000 18 S 4.774590 1.425111 0.000000 19 O 5.236865 2.599655 1.417041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679267 1.0462858 0.9029390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0690305384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000203 -0.000014 0.000086 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478304502678E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534042 -0.000516889 0.000484813 2 6 0.005298273 -0.001641653 0.003439065 3 6 0.002120339 -0.000854519 0.001572538 4 6 0.001780324 -0.000769818 0.001411485 5 6 0.003844660 -0.000785261 0.003527933 6 6 0.000001275 -0.000338928 0.000558745 7 1 -0.000103860 -0.000006921 -0.000024876 8 1 0.000763974 -0.000192412 0.000500411 9 1 0.000461130 -0.000063994 0.000387807 10 1 -0.000131750 -0.000026522 -0.000082863 11 6 -0.000252653 0.000108761 -0.000865639 12 1 -0.000019745 0.000033344 -0.000090356 13 1 -0.000188146 0.000044692 -0.000214125 14 6 -0.000585788 0.000744712 -0.000461104 15 1 -0.000314476 0.000116033 -0.000213155 16 1 0.000003354 0.000091311 -0.000025469 17 8 -0.006496956 0.000586219 -0.004656301 18 16 -0.004959091 0.002221074 -0.005872817 19 8 -0.001754907 0.001250770 0.000623906 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496956 RMS 0.001972887 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004732344 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44032 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463777 -2.068213 0.591422 2 6 0 1.141698 -1.456549 -0.408380 3 6 0 1.508809 -0.026084 -0.340226 4 6 0 0.856921 0.784181 0.723856 5 6 0 -0.101792 0.078282 1.597574 6 6 0 -0.175361 -1.274498 1.623331 7 1 0 0.297046 -3.142541 0.597796 8 1 0 1.488924 -2.007081 -1.283498 9 1 0 -0.647825 0.694079 2.313591 10 1 0 -0.774626 -1.800799 2.366060 11 6 0 1.158747 2.072038 0.955874 12 1 0 0.697923 2.659025 1.737165 13 1 0 1.878985 2.632087 0.377098 14 6 0 2.440443 0.466084 -1.172060 15 1 0 2.782650 1.490671 -1.151315 16 1 0 2.922793 -0.124797 -1.937423 17 8 0 -0.907315 -0.781648 -1.294428 18 16 0 -1.621588 0.145346 -0.484610 19 8 0 -1.867749 1.534782 -0.606539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353998 0.000000 3 C 2.475954 1.478393 0.000000 4 C 2.882404 2.526644 1.487871 0.000000 5 C 2.437140 2.815284 2.521903 1.476755 0.000000 6 C 1.450283 2.428093 2.872373 2.472412 1.355023 7 H 1.087207 2.137380 3.472831 3.968437 3.395928 8 H 2.137753 1.090634 2.194198 3.495718 3.896112 9 H 3.439736 3.903424 3.494631 2.190807 1.090889 10 H 2.180481 3.389443 3.960768 3.470001 2.138744 11 C 4.213964 3.783175 2.490891 1.342947 2.444545 12 H 4.869736 4.662430 3.490401 2.137081 2.705414 13 H 4.913407 4.228181 2.778031 2.140002 3.454700 14 C 3.666025 2.442635 1.342430 2.490627 3.779447 15 H 4.591291 3.454097 2.140346 2.779177 4.227438 16 H 4.027242 2.698859 2.135447 3.489481 4.656776 17 O 2.663000 2.332172 2.705371 3.104484 3.122823 18 S 3.225901 3.194938 3.138410 2.830461 2.578714 19 O 4.455636 4.247834 3.729392 3.123649 3.177752 6 7 8 9 10 6 C 0.000000 7 H 2.182768 0.000000 8 H 3.428729 2.499822 0.000000 9 H 2.138919 4.307712 4.980061 0.000000 10 H 1.089843 2.464855 4.299475 2.498650 0.000000 11 C 3.663966 5.297413 4.665085 2.646860 4.552519 12 H 4.030903 5.925962 5.614502 2.450370 4.738559 13 H 4.586375 5.991457 4.942833 3.727015 5.536073 14 C 4.205505 4.555076 2.652235 4.662525 5.290910 15 H 4.908630 5.541143 3.731684 4.940474 5.988315 16 H 4.857916 4.735891 2.454911 5.611683 5.916069 17 O 3.048274 3.256503 2.691425 3.906777 3.802032 18 S 2.924200 3.957645 3.866063 3.013179 3.554033 19 O 3.965923 5.292835 4.926491 3.274470 4.599714 11 12 13 14 15 11 C 0.000000 12 H 1.080429 0.000000 13 H 1.080453 1.801504 0.000000 14 C 2.958029 4.038435 2.721524 0.000000 15 H 2.723104 3.748927 2.110802 1.080423 0.000000 16 H 4.038455 5.118820 3.747927 1.080548 1.802039 17 O 4.180430 4.858557 4.712860 3.574814 4.335869 18 S 3.676601 4.078602 4.379546 4.132258 4.653139 19 O 3.448109 3.652334 4.026119 4.474645 4.682407 16 17 18 19 16 H 0.000000 17 O 3.938861 0.000000 18 S 4.778602 1.423133 0.000000 19 O 5.241636 2.600283 1.416331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641926 1.0387897 0.8979966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5892060663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000204 -0.000015 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.665805394476E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 0.000547286 -0.000477378 0.000509458 2 6 0.004773635 -0.001458811 0.003197753 3 6 0.002095453 -0.000793781 0.001548448 4 6 0.001788206 -0.000725839 0.001415527 5 6 0.003527081 -0.000770906 0.003167903 6 6 0.000058435 -0.000338974 0.000515305 7 1 -0.000077118 -0.000008986 -0.000016653 8 1 0.000696273 -0.000169249 0.000480197 9 1 0.000433639 -0.000067940 0.000357133 10 1 -0.000112181 -0.000021858 -0.000070004 11 6 -0.000245594 0.000097756 -0.000821690 12 1 -0.000029041 0.000035362 -0.000095297 13 1 -0.000177119 0.000037345 -0.000199516 14 6 -0.000579472 0.000665622 -0.000444441 15 1 -0.000293912 0.000099118 -0.000195114 16 1 -0.000012532 0.000087106 -0.000036694 17 8 -0.006023248 0.000499078 -0.004357444 18 16 -0.004677426 0.002124292 -0.005577969 19 8 -0.001692365 0.001188044 0.000623096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023248 RMS 0.001841294 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004680991 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74542 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465980 -2.070069 0.593333 2 6 0 1.159312 -1.461807 -0.396368 3 6 0 1.516548 -0.029130 -0.334155 4 6 0 0.863722 0.781282 0.729208 5 6 0 -0.088669 0.075371 1.609215 6 6 0 -0.175113 -1.275696 1.625378 7 1 0 0.293778 -3.143695 0.597336 8 1 0 1.519938 -2.015389 -1.264184 9 1 0 -0.629161 0.691291 2.329343 10 1 0 -0.779784 -1.802198 2.363472 11 6 0 1.157826 2.072532 0.952878 12 1 0 0.696352 2.660812 1.732820 13 1 0 1.871790 2.634281 0.367930 14 6 0 2.438385 0.468490 -1.173883 15 1 0 2.770433 1.496512 -1.160039 16 1 0 2.921967 -0.121065 -1.939455 17 8 0 -0.924197 -0.780218 -1.306586 18 16 0 -1.628144 0.148296 -0.492508 19 8 0 -1.872560 1.538166 -0.604753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352849 0.000000 3 C 2.475754 1.477853 0.000000 4 C 2.882163 2.527002 1.487848 0.000000 5 C 2.437737 2.818285 2.522762 1.476404 0.000000 6 C 1.451601 2.429564 2.873224 2.472540 1.353926 7 H 1.087356 2.136667 3.473234 3.968333 3.395961 8 H 2.136396 1.090692 2.193214 3.496513 3.900681 9 H 3.440664 3.906912 3.495325 2.190258 1.090905 10 H 2.181072 3.390085 3.961579 3.470778 2.138179 11 C 4.215337 3.783122 2.490406 1.343075 2.444008 12 H 4.871626 4.663021 3.490115 2.137261 2.704819 13 H 4.915081 4.227259 2.777208 2.140170 3.454303 14 C 3.668476 2.442663 1.342592 2.489811 3.779706 15 H 4.594052 3.454063 2.140536 2.777833 4.226449 16 H 4.030571 2.699196 2.135566 3.488891 4.657850 17 O 2.684400 2.373619 2.732579 3.127203 3.151513 18 S 3.238140 3.220494 3.153671 2.846517 2.606250 19 O 4.463580 4.270306 3.743754 3.136809 3.197451 6 7 8 9 10 6 C 0.000000 7 H 2.183151 0.000000 8 H 3.430731 2.498360 0.000000 9 H 2.137934 4.307990 4.985797 0.000000 10 H 1.089777 2.464018 4.300472 2.498267 0.000000 11 C 3.666007 5.299246 4.664503 2.644958 4.556055 12 H 4.033248 5.928212 5.614908 2.447824 4.742907 13 H 4.588998 5.993977 4.940347 3.725199 5.540341 14 C 4.208137 4.558995 2.649784 4.661767 5.293914 15 H 4.911204 5.545602 3.729347 4.937753 5.991716 16 H 4.861390 4.741200 2.451559 5.611868 5.919827 17 O 3.066438 3.270230 2.738840 3.933492 3.812431 18 S 2.936749 3.964688 3.897106 3.042310 3.561006 19 O 3.971478 5.296967 4.956980 3.297296 4.600278 11 12 13 14 15 11 C 0.000000 12 H 1.080436 0.000000 13 H 1.080496 1.801466 0.000000 14 C 2.955655 4.036072 2.718248 0.000000 15 H 2.719691 3.745136 2.106364 1.080405 0.000000 16 H 4.036044 5.116425 3.744173 1.080521 1.801945 17 O 4.192634 4.868763 4.720207 3.589407 4.342265 18 S 3.681501 4.082659 4.378357 4.135633 4.648737 19 O 3.448913 3.650191 4.020913 4.477987 4.676266 16 17 18 19 16 H 0.000000 17 O 3.953224 0.000000 18 S 4.782230 1.421409 0.000000 19 O 5.246138 2.601320 1.415654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605588 1.0312401 0.8929779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1099648893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172588781692E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 0.000575473 -0.000436421 0.000524951 2 6 0.004296465 -0.001295370 0.002953389 3 6 0.002029312 -0.000728361 0.001492460 4 6 0.001750801 -0.000669697 0.001382736 5 6 0.003207826 -0.000739329 0.002827874 6 6 0.000119374 -0.000324719 0.000476567 7 1 -0.000053659 -0.000009995 -0.000008936 8 1 0.000627670 -0.000147330 0.000453304 9 1 0.000400512 -0.000069271 0.000323870 10 1 -0.000093786 -0.000017669 -0.000059440 11 6 -0.000232953 0.000079102 -0.000754721 12 1 -0.000035757 0.000034548 -0.000095614 13 1 -0.000163567 0.000030069 -0.000181309 14 6 -0.000558635 0.000570885 -0.000414845 15 1 -0.000270447 0.000081655 -0.000176551 16 1 -0.000024648 0.000079166 -0.000043183 17 8 -0.005575928 0.000441530 -0.004061870 18 16 -0.004386501 0.002009721 -0.005245154 19 8 -0.001611550 0.001111487 0.000606471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575928 RMS 0.001708881 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004811023 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05053 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468480 -2.071916 0.595516 2 6 0 1.176513 -1.466836 -0.384385 3 6 0 1.524601 -0.032168 -0.327839 4 6 0 0.870863 0.778365 0.734822 5 6 0 -0.075760 0.072401 1.620451 6 6 0 -0.174569 -1.276967 1.627427 7 1 0 0.291373 -3.144883 0.597213 8 1 0 1.550383 -2.023442 -1.244698 9 1 0 -0.610618 0.688288 2.344820 10 1 0 -0.784446 -1.803487 2.361122 11 6 0 1.156898 2.072992 0.949945 12 1 0 0.694384 2.662677 1.728213 13 1 0 1.864676 2.636323 0.358959 14 6 0 2.436279 0.470695 -1.175726 15 1 0 2.758358 1.501940 -1.168622 16 1 0 2.920590 -0.117464 -1.941872 17 8 0 -0.941143 -0.778833 -1.318887 18 16 0 -1.634809 0.151316 -0.500525 19 8 0 -1.877507 1.541590 -0.602887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351902 0.000000 3 C 2.475591 1.477374 0.000000 4 C 2.881913 2.527246 1.487813 0.000000 5 C 2.438194 2.820781 2.523475 1.476083 0.000000 6 C 1.452687 2.430815 2.873982 2.472663 1.352999 7 H 1.087487 2.136083 3.473553 3.968202 3.395986 8 H 2.135240 1.090747 2.192366 3.497195 3.904610 9 H 3.441402 3.909853 3.495901 2.189747 1.090917 10 H 2.181569 3.390649 3.962295 3.471435 2.137705 11 C 4.216611 3.783015 2.489907 1.343188 2.443643 12 H 4.873439 4.663517 3.489814 2.137428 2.704490 13 H 4.916588 4.226351 2.776362 2.140314 3.454034 14 C 3.670749 2.442797 1.342735 2.489052 3.779892 15 H 4.596539 3.454112 2.140691 2.776562 4.225486 16 H 4.033741 2.699700 2.135688 3.488350 4.658789 17 O 2.706296 2.414768 2.760358 3.150547 3.180125 18 S 3.250830 3.245833 3.169442 2.863157 2.633516 19 O 4.471829 4.292483 3.758551 3.150479 3.216838 6 7 8 9 10 6 C 0.000000 7 H 2.183474 0.000000 8 H 3.432461 2.497073 0.000000 9 H 2.137058 4.308239 4.990796 0.000000 10 H 1.089716 2.463352 4.301365 2.497884 0.000000 11 C 3.667971 5.300923 4.663911 2.643330 4.559312 12 H 4.035595 5.930374 5.615216 2.445700 4.747013 13 H 4.591445 5.996198 4.938007 3.723650 5.544224 14 C 4.210524 4.562493 2.647695 4.661027 5.296627 15 H 4.913479 5.549519 3.727374 4.935210 5.994697 16 H 4.864603 4.746052 2.448729 5.611987 5.923320 17 O 3.084889 3.284620 2.786082 3.960358 3.823209 18 S 2.949656 3.972422 3.927953 3.071367 3.568388 19 O 3.977256 5.301634 4.987164 3.319956 4.601051 11 12 13 14 15 11 C 0.000000 12 H 1.080438 0.000000 13 H 1.080535 1.801426 0.000000 14 C 2.953414 4.033837 2.715130 0.000000 15 H 2.716450 3.741517 2.102140 1.080395 0.000000 16 H 4.033772 5.114167 3.740604 1.080495 1.801862 17 O 4.205030 4.878909 4.727692 3.603996 4.348656 18 S 3.686507 4.086484 4.377256 4.139041 4.644401 19 O 3.449824 3.647669 4.015908 4.481485 4.670425 16 17 18 19 16 H 0.000000 17 O 3.967178 0.000000 18 S 4.785540 1.419882 0.000000 19 O 5.250436 2.602652 1.415007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570459 1.0236245 0.8878870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6315240517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270308472653E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 0.000614239 -0.000396465 0.000536417 2 6 0.003866109 -0.001149623 0.002713143 3 6 0.001933647 -0.000661577 0.001413455 4 6 0.001679471 -0.000607341 0.001321834 5 6 0.002896643 -0.000695617 0.002511288 6 6 0.000182280 -0.000302600 0.000444325 7 1 -0.000032607 -0.000010510 -0.000001298 8 1 0.000561582 -0.000127320 0.000422683 9 1 0.000364523 -0.000068437 0.000290048 10 1 -0.000076358 -0.000014102 -0.000050234 11 6 -0.000213764 0.000055544 -0.000671731 12 1 -0.000039669 0.000031495 -0.000091956 13 1 -0.000148519 0.000023339 -0.000161101 14 6 -0.000523965 0.000469584 -0.000375566 15 1 -0.000245731 0.000064659 -0.000158424 16 1 -0.000032533 0.000068811 -0.000045338 17 8 -0.005163495 0.000406578 -0.003782253 18 16 -0.004102519 0.001884639 -0.004892519 19 8 -0.001519333 0.001028940 0.000577228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163495 RMS 0.001579768 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005023423 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35563 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471370 -2.073751 0.597983 2 6 0 1.193369 -1.471667 -0.372442 3 6 0 1.532889 -0.035179 -0.321349 4 6 0 0.878251 0.775465 0.740615 5 6 0 -0.063101 0.069404 1.631284 6 6 0 -0.173677 -1.278277 1.629509 7 1 0 0.289881 -3.146106 0.597489 8 1 0 1.580173 -2.031223 -1.225151 9 1 0 -0.592375 0.685123 2.359895 10 1 0 -0.788561 -1.804679 2.359011 11 6 0 1.155995 2.073392 0.947152 12 1 0 0.692104 2.664521 1.723503 13 1 0 1.857732 2.638195 0.350332 14 6 0 2.434179 0.472640 -1.177544 15 1 0 2.746526 1.506893 -1.177034 16 1 0 2.918794 -0.114131 -1.944525 17 8 0 -0.958232 -0.777434 -1.331374 18 16 0 -1.641600 0.154391 -0.508636 19 8 0 -1.882567 1.545038 -0.600972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351115 0.000000 3 C 2.475433 1.476950 0.000000 4 C 2.881654 2.527409 1.487771 0.000000 5 C 2.438542 2.822859 2.524063 1.475790 0.000000 6 C 1.453586 2.431876 2.874631 2.472760 1.352211 7 H 1.087604 2.135604 3.473787 3.968045 3.396003 8 H 2.134261 1.090795 2.191640 3.497775 3.907967 9 H 3.441988 3.912325 3.496377 2.189286 1.090924 10 H 2.181982 3.391132 3.962901 3.471975 2.137303 11 C 4.217751 3.782878 2.489421 1.343284 2.443399 12 H 4.875115 4.663936 3.489515 2.137580 2.704343 13 H 4.917903 4.225487 2.775537 2.140436 3.453856 14 C 3.672768 2.442975 1.342861 2.488363 3.780016 15 H 4.598699 3.454198 2.140817 2.775395 4.224574 16 H 4.036625 2.700267 2.135807 3.487861 4.659592 17 O 2.728849 2.455788 2.788687 3.174477 3.208698 18 S 3.264026 3.271034 3.185654 2.880279 2.660477 19 O 4.480418 4.314408 3.773673 3.164524 3.235880 6 7 8 9 10 6 C 0.000000 7 H 2.183744 0.000000 8 H 3.433948 2.495964 0.000000 9 H 2.136284 4.308453 4.995103 0.000000 10 H 1.089658 2.462808 4.302144 2.497519 0.000000 11 C 3.669785 5.302412 4.663334 2.641956 4.562244 12 H 4.037829 5.932375 5.615446 2.443951 4.750787 13 H 4.593655 5.998114 4.935853 3.722346 5.547682 14 C 4.212620 4.565532 2.645926 4.660328 5.299005 15 H 4.915429 5.552876 3.725716 4.932893 5.997246 16 H 4.867477 4.750357 2.446354 5.612054 5.926454 17 O 3.103739 3.299834 2.833155 3.987279 3.834444 18 S 2.962937 3.980880 3.958551 3.100164 3.576175 19 O 3.983271 5.306851 5.016952 3.342272 4.602059 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080570 1.801383 0.000000 14 C 2.951355 4.031778 2.712254 0.000000 15 H 2.713462 3.738163 2.098248 1.080389 0.000000 16 H 4.031689 5.112092 3.737314 1.080469 1.801788 17 O 4.217682 4.889063 4.735431 3.618673 4.355135 18 S 3.691669 4.090155 4.376349 4.142546 4.640222 19 O 3.450899 3.644908 4.011210 4.485171 4.664954 16 17 18 19 16 H 0.000000 17 O 3.980861 0.000000 18 S 4.788640 1.418516 0.000000 19 O 5.254621 2.604181 1.414386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536682 1.0159270 0.8827229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1536489704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000204 -0.000031 0.000093 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360050786986E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 0.000659345 -0.000359475 0.000547245 2 6 0.003478305 -0.001019218 0.002481017 3 6 0.001818137 -0.000595784 0.001319057 4 6 0.001584348 -0.000543377 0.001240919 5 6 0.002599073 -0.000644091 0.002218754 6 6 0.000245290 -0.000277676 0.000419537 7 1 -0.000013417 -0.000010941 0.000006466 8 1 0.000499675 -0.000109407 0.000390297 9 1 0.000327513 -0.000065855 0.000256891 10 1 -0.000059820 -0.000011259 -0.000041731 11 6 -0.000187595 0.000029685 -0.000579268 12 1 -0.000040885 0.000026947 -0.000085219 13 1 -0.000132634 0.000017378 -0.000140144 14 6 -0.000477133 0.000369080 -0.000329574 15 1 -0.000220798 0.000048820 -0.000141131 16 1 -0.000036345 0.000057288 -0.000043986 17 8 -0.004787954 0.000388255 -0.003523496 18 16 -0.003834117 0.001754235 -0.004534252 19 8 -0.001420988 0.000945394 0.000538618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787954 RMS 0.001456414 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005254607 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66074 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474740 -2.075577 0.600762 2 6 0 1.209926 -1.476320 -0.360554 3 6 0 1.541336 -0.038148 -0.314750 4 6 0 0.885801 0.772608 0.746510 5 6 0 -0.050731 0.066409 1.641703 6 6 0 -0.172382 -1.279606 1.631659 7 1 0 0.289380 -3.147372 0.598246 8 1 0 1.609246 -2.038719 -1.205641 9 1 0 -0.574598 0.681848 2.374449 10 1 0 -0.792059 -1.805790 2.357170 11 6 0 1.155161 2.073703 0.944572 12 1 0 0.689616 2.666256 1.718844 13 1 0 1.851053 2.639883 0.342184 14 6 0 2.432147 0.474285 -1.179293 15 1 0 2.735031 1.511327 -1.185244 16 1 0 2.916731 -0.111174 -1.947263 17 8 0 -0.975540 -0.775971 -1.344097 18 16 0 -1.648535 0.157510 -0.516816 19 8 0 -1.887719 1.548496 -0.599036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350458 0.000000 3 C 2.475259 1.476573 0.000000 4 C 2.881384 2.527514 1.487725 0.000000 5 C 2.438807 2.824589 2.524543 1.475527 0.000000 6 C 1.454334 2.432774 2.875162 2.472817 1.351538 7 H 1.087709 2.135210 3.473936 3.967865 3.396007 8 H 2.133437 1.090835 2.191023 3.498261 3.910812 9 H 3.442451 3.914391 3.496765 2.188879 1.090926 10 H 2.182323 3.391537 3.963389 3.472403 2.136958 11 C 4.218732 3.782726 2.488963 1.343365 2.443235 12 H 4.876603 4.664285 3.489231 2.137714 2.704306 13 H 4.919010 4.224690 2.774768 2.140538 3.453737 14 C 3.674484 2.443156 1.342969 2.487749 3.780087 15 H 4.600502 3.454286 2.140921 2.774352 4.223729 16 H 4.039137 2.700823 2.135917 3.487428 4.660261 17 O 2.752228 2.496819 2.817552 3.198957 3.237263 18 S 3.277797 3.296152 3.202247 2.897792 2.687095 19 O 4.489391 4.336103 3.789021 3.178822 3.254538 6 7 8 9 10 6 C 0.000000 7 H 2.183969 0.000000 8 H 3.435218 2.495029 0.000000 9 H 2.135607 4.308629 4.998771 0.000000 10 H 1.089604 2.462350 4.302807 2.497185 0.000000 11 C 3.671394 5.303692 4.662791 2.640809 4.564818 12 H 4.039860 5.934156 5.615614 2.442525 4.754158 13 H 4.595588 5.999726 4.933918 3.721261 5.550695 14 C 4.214398 4.568095 2.644437 4.659686 5.301020 15 H 4.917042 5.555675 3.724330 4.930831 5.999361 16 H 4.869962 4.754060 2.444370 5.612081 5.929164 17 O 3.123112 3.316061 2.880073 4.014172 3.846241 18 S 2.976621 3.990128 3.988864 3.128528 3.584396 19 O 3.989554 5.312667 5.046270 3.364072 4.603354 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080600 1.801339 0.000000 14 C 2.949514 4.029931 2.709682 0.000000 15 H 2.710788 3.735145 2.094777 1.080385 0.000000 16 H 4.029829 5.110234 3.734374 1.080445 1.801721 17 O 4.230666 4.899314 4.743546 3.633542 4.361801 18 S 3.697047 4.093767 4.375747 4.146225 4.636299 19 O 3.452200 3.642061 4.006923 4.489083 4.659918 16 17 18 19 16 H 0.000000 17 O 3.994438 0.000000 18 S 4.791661 1.417287 0.000000 19 O 5.258798 2.605827 1.413793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504343 1.0081302 0.8774805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6758467997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000210 -0.000042 0.000102 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442242668237E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 0.000706850 -0.000326822 0.000559236 2 6 0.003127938 -0.000901908 0.002259081 3 6 0.001690536 -0.000532697 0.001215703 4 6 0.001474011 -0.000481162 0.001147148 5 6 0.002318215 -0.000588190 0.001949843 6 6 0.000306604 -0.000253565 0.000402341 7 1 0.000004160 -0.000011538 0.000014406 8 1 0.000442615 -0.000093550 0.000357373 9 1 0.000290699 -0.000061897 0.000225141 10 1 -0.000044212 -0.000009195 -0.000033545 11 6 -0.000154665 0.000003747 -0.000483086 12 1 -0.000039725 0.000021636 -0.000076375 13 1 -0.000116343 0.000012246 -0.000119392 14 6 -0.000420556 0.000274836 -0.000279528 15 1 -0.000196284 0.000034594 -0.000124775 16 1 -0.000036625 0.000045634 -0.000040094 17 8 -0.004447548 0.000381562 -0.003285964 18 16 -0.003585091 0.001622366 -0.004181214 19 8 -0.001320578 0.000863903 0.000493699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447548 RMS 0.001340243 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005461805 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96584 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478672 -2.077401 0.603889 2 6 0 1.226207 -1.480807 -0.348746 3 6 0 1.549875 -0.041061 -0.308108 4 6 0 0.893435 0.769817 0.752434 5 6 0 -0.038693 0.063440 1.651687 6 6 0 -0.170628 -1.280946 1.633922 7 1 0 0.289966 -3.148702 0.599577 8 1 0 1.637540 -2.045919 -1.186267 9 1 0 -0.557443 0.678516 2.388365 10 1 0 -0.794860 -1.806845 2.355649 11 6 0 1.154447 2.073904 0.942268 12 1 0 0.687038 2.667811 1.714375 13 1 0 1.844739 2.641376 0.334630 14 6 0 2.430251 0.475600 -1.180926 15 1 0 2.723970 1.515217 -1.193209 16 1 0 2.914559 -0.108669 -1.949944 17 8 0 -0.993134 -0.774401 -1.357097 18 16 0 -1.655637 0.160660 -0.525046 19 8 0 -1.892946 1.551958 -0.597111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349906 0.000000 3 C 2.475055 1.476239 0.000000 4 C 2.881102 2.527576 1.487678 0.000000 5 C 2.439005 2.826022 2.524929 1.475292 0.000000 6 C 1.454957 2.433529 2.875574 2.472828 1.350961 7 H 1.087802 2.134886 3.474003 3.967661 3.395999 8 H 2.132750 1.090866 2.190504 3.498660 3.913200 9 H 3.442814 3.916102 3.497076 2.188527 1.090924 10 H 2.182601 3.391868 3.963758 3.472726 2.136660 11 C 4.219539 3.782570 2.488549 1.343431 2.443118 12 H 4.877872 4.664568 3.488970 2.137829 2.704323 13 H 4.919909 4.223976 2.774081 2.140625 3.453652 14 C 3.675872 2.443311 1.343060 2.487216 3.780113 15 H 4.601938 3.454355 2.141006 2.773447 4.222961 16 H 4.041227 2.701320 2.136015 3.487051 4.660801 17 O 2.776597 2.537963 2.846939 3.223953 3.265841 18 S 3.292216 3.321223 3.219170 2.915613 2.713324 19 O 4.498802 4.357575 3.804503 3.193264 3.272771 6 7 8 9 10 6 C 0.000000 7 H 2.184154 0.000000 8 H 3.436294 2.494258 0.000000 9 H 2.135018 4.308766 5.001848 0.000000 10 H 1.089553 2.461954 4.303358 2.496889 0.000000 11 C 3.672768 5.304750 4.662293 2.639862 4.567019 12 H 4.041626 5.935677 5.615730 2.441370 4.757079 13 H 4.597225 6.001044 4.932220 3.720366 5.553258 14 C 4.215850 4.570183 2.643195 4.659112 5.302665 15 H 4.918322 5.557931 3.723180 4.929037 6.001055 16 H 4.872033 4.757136 2.442728 5.612075 5.931418 17 O 3.143135 3.333500 2.926838 4.040950 3.858722 18 S 2.990755 4.000253 4.018857 3.156290 3.593107 19 O 3.996151 5.319151 5.075051 3.385193 4.605012 11 12 13 14 15 11 C 0.000000 12 H 1.080438 0.000000 13 H 1.080625 1.801296 0.000000 14 C 2.947914 4.028318 2.707456 0.000000 15 H 2.708467 3.732507 2.091787 1.080382 0.000000 16 H 4.028214 5.108613 3.731829 1.080423 1.801660 17 O 4.244057 4.909760 4.752157 3.648712 4.368761 18 S 3.702713 4.097431 4.375572 4.150162 4.632734 19 O 3.453797 3.639287 4.003157 4.493263 4.655383 16 17 18 19 16 H 0.000000 17 O 4.008083 0.000000 18 S 4.794743 1.416177 0.000000 19 O 5.263073 2.607525 1.413230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473489 1.0002190 0.8721527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1975334509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517377076807E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-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 0.000753204 -0.000299213 0.000572849 2 6 0.002810253 -0.000795941 0.002048334 3 6 0.001556914 -0.000473524 0.001108648 4 6 0.001355450 -0.000422953 0.001046575 5 6 0.002055849 -0.000530573 0.001703944 6 6 0.000364530 -0.000232503 0.000392186 7 1 0.000020169 -0.000012410 0.000022402 8 1 0.000390539 -0.000079623 0.000324654 9 1 0.000254921 -0.000056900 0.000195280 10 1 -0.000029641 -0.000007906 -0.000025510 11 6 -0.000115849 -0.000020519 -0.000387919 12 1 -0.000036622 0.000016181 -0.000066332 13 1 -0.000099967 0.000007925 -0.000099554 14 6 -0.000357101 0.000190492 -0.000227764 15 1 -0.000172592 0.000022259 -0.000109353 16 1 -0.000034111 0.000034629 -0.000034587 17 8 -0.004138488 0.000382381 -0.003067557 18 16 -0.003356244 0.001491965 -0.003841483 19 8 -0.001221216 0.000786232 0.000445188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138488 RMS 0.001232000 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005613281 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27094 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483241 -2.079238 0.607407 2 6 0 1.242213 -1.485132 -0.337047 3 6 0 1.558441 -0.043903 -0.301480 4 6 0 0.901081 0.767108 0.758323 5 6 0 -0.027033 0.060520 1.661214 6 6 0 -0.168365 -1.282298 1.636344 7 1 0 0.291737 -3.150120 0.601580 8 1 0 1.664985 -2.052811 -1.167131 9 1 0 -0.541060 0.675180 2.401530 10 1 0 -0.796881 -1.807870 2.354511 11 6 0 1.153913 2.073978 0.940293 12 1 0 0.684494 2.669133 1.710217 13 1 0 1.838901 2.642662 0.327770 14 6 0 2.428558 0.476574 -1.182397 15 1 0 2.713439 1.518554 -1.200873 16 1 0 2.912437 -0.106660 -1.952445 17 8 0 -1.011065 -0.772686 -1.370409 18 16 0 -1.662929 0.163827 -0.533309 19 8 0 -1.898231 1.555414 -0.595222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.474817 1.475942 0.000000 4 C 2.880807 2.527605 1.487630 0.000000 5 C 2.439150 2.827202 2.525233 1.475084 0.000000 6 C 1.455477 2.434161 2.875873 2.472791 1.350464 7 H 1.087886 2.134621 3.473995 3.967435 3.395976 8 H 2.132182 1.090887 2.190071 3.498980 3.915179 9 H 3.443093 3.917501 3.497321 2.188230 1.090917 10 H 2.182825 3.392130 3.964015 3.472953 2.136401 11 C 4.220167 3.782414 2.488185 1.343483 2.443025 12 H 4.878905 4.664789 3.488735 2.137923 2.704355 13 H 4.920604 4.223351 2.773489 2.140697 3.453583 14 C 3.676933 2.443425 1.343136 2.486763 3.780100 15 H 4.603017 3.454393 2.141074 2.772681 4.222273 16 H 4.042883 2.701730 2.136101 3.486730 4.661219 17 O 2.802103 2.579279 2.876821 3.249426 3.294433 18 S 3.307358 3.346257 3.236375 2.933668 2.739117 19 O 4.508705 4.378809 3.820037 3.207750 3.290531 6 7 8 9 10 6 C 0.000000 7 H 2.184305 0.000000 8 H 3.437198 2.493639 0.000000 9 H 2.134510 4.308862 5.004389 0.000000 10 H 1.089506 2.461604 4.303805 2.496636 0.000000 11 C 3.673893 5.305589 4.661846 2.639088 4.568846 12 H 4.043097 5.936922 5.615803 2.440440 4.759532 13 H 4.598564 6.002084 4.930764 3.719634 5.555381 14 C 4.216983 4.571815 2.642171 4.658606 5.303948 15 H 4.919285 5.559675 3.722235 4.927510 6.002349 16 H 4.873692 4.759597 2.441384 5.612042 5.933214 17 O 3.163923 3.352346 2.973430 4.067523 3.872016 18 S 3.005394 4.011352 4.048484 3.183293 3.602379 19 O 4.003115 5.326383 5.103222 3.405473 4.607122 11 12 13 14 15 11 C 0.000000 12 H 1.080438 0.000000 13 H 1.080645 1.801253 0.000000 14 C 2.946563 4.026945 2.705593 0.000000 15 H 2.706512 3.730267 2.089303 1.080379 0.000000 16 H 4.026850 5.107235 3.729696 1.080405 1.801605 17 O 4.257930 4.920498 4.761378 3.664288 4.376123 18 S 3.708743 4.101264 4.375945 4.154443 4.629635 19 O 3.455763 3.636742 4.000023 4.497752 4.651416 16 17 18 19 16 H 0.000000 17 O 4.021968 0.000000 18 S 4.798029 1.415175 0.000000 19 O 5.267549 2.609220 1.412698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444126 0.9921822 0.8667320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7181740381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585980500682E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795254 -0.000276738 0.000587512 2 6 0.002521304 -0.000699994 0.001849251 3 6 0.001421952 -0.000419048 0.001002030 4 6 0.001234196 -0.000370109 0.000944125 5 6 0.001813101 -0.000473295 0.001480566 6 6 0.000417519 -0.000215554 0.000387965 7 1 0.000034522 -0.000013543 0.000030241 8 1 0.000343357 -0.000067504 0.000292611 9 1 0.000220817 -0.000051187 0.000167629 10 1 -0.000016239 -0.000007332 -0.000017609 11 6 -0.000072594 -0.000041873 -0.000297423 12 1 -0.000032056 0.000011046 -0.000055861 13 1 -0.000083801 0.000004360 -0.000081134 14 6 -0.000289799 0.000118076 -0.000176325 15 1 -0.000150002 0.000011948 -0.000094854 16 1 -0.000029587 0.000024788 -0.000028246 17 8 -0.003856042 0.000387368 -0.002865081 18 16 -0.003146677 0.001365308 -0.003520757 19 8 -0.001125226 0.000713283 0.000395360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856042 RMS 0.001131960 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005685507 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57603 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488503 -2.081101 0.611355 2 6 0 1.257926 -1.489296 -0.325495 3 6 0 1.566976 -0.046665 -0.294922 4 6 0 0.908675 0.764492 0.764120 5 6 0 -0.015796 0.057670 1.670258 6 6 0 -0.165547 -1.283671 1.638973 7 1 0 0.294780 -3.151655 0.604346 8 1 0 1.691505 -2.059378 -1.148343 9 1 0 -0.525590 0.671891 2.413842 10 1 0 -0.798042 -1.808897 2.353825 11 6 0 1.153620 2.073912 0.938690 12 1 0 0.682112 2.670189 1.706467 13 1 0 1.833649 2.643726 0.321682 14 6 0 2.427134 0.477209 -1.183666 15 1 0 2.703532 1.521342 -1.208172 16 1 0 2.910511 -0.105160 -1.954660 17 8 0 -1.029368 -0.770799 -1.384048 18 16 0 -1.670432 0.167001 -0.541594 19 8 0 -1.903564 1.558860 -0.593395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349049 0.000000 3 C 2.474546 1.475680 0.000000 4 C 2.880501 2.527607 1.487584 0.000000 5 C 2.439249 2.828163 2.525468 1.474900 0.000000 6 C 1.455911 2.434685 2.876069 2.472710 1.350037 7 H 1.087962 2.134406 3.473921 3.967191 3.395938 8 H 2.131719 1.090900 2.189715 3.499226 3.916795 9 H 3.443300 3.918626 3.497507 2.187984 1.090905 10 H 2.183001 3.392330 3.964169 3.473093 2.136175 11 C 4.220624 3.782260 2.487872 1.343522 2.442940 12 H 4.879705 4.664949 3.488530 2.137997 2.704375 13 H 4.921110 4.222815 2.772998 2.140758 3.453518 14 C 3.677682 2.443490 1.343198 2.486386 3.780053 15 H 4.603763 3.454394 2.141128 2.772051 4.221663 16 H 4.044120 2.702045 2.136174 3.486461 4.661525 17 O 2.828862 2.620780 2.907158 3.275325 3.323023 18 S 3.323290 3.371246 3.253814 2.951894 2.764428 19 O 4.519151 4.399778 3.835549 3.222197 3.307774 6 7 8 9 10 6 C 0.000000 7 H 2.184426 0.000000 8 H 3.437949 2.493156 0.000000 9 H 2.134075 4.308919 5.006446 0.000000 10 H 1.089461 2.461287 4.304157 2.496426 0.000000 11 C 3.674773 5.306217 4.661450 2.638462 4.570317 12 H 4.044266 5.937892 5.615837 2.439696 4.761527 13 H 4.599618 6.002870 4.929540 3.719042 5.557090 14 C 4.217817 4.573026 2.641339 4.658169 5.304892 15 H 4.919954 5.560954 3.721470 4.926234 6.003277 16 H 4.874959 4.761480 2.440306 5.611988 5.934571 17 O 3.185574 3.372767 3.019792 4.093790 3.886239 18 S 3.020595 4.023520 4.077686 3.209389 3.612296 19 O 4.010505 5.334440 5.130705 3.424763 4.609780 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080660 1.801212 0.000000 14 C 2.945453 4.025808 2.704088 0.000000 15 H 2.704917 3.728419 2.087318 1.080375 0.000000 16 H 4.025729 5.106092 3.727967 1.080389 1.801553 17 O 4.272345 4.931617 4.771306 3.680364 4.383992 18 S 3.715214 4.105386 4.376984 4.159150 4.627108 19 O 3.458170 3.634576 3.997632 4.502591 4.648084 16 17 18 19 16 H 0.000000 17 O 4.036251 0.000000 18 S 4.801652 1.414270 0.000000 19 O 5.272316 2.610873 1.412199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416231 0.9840146 0.8612119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2373944936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648589750722E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.000830291 -0.000258926 0.000601946 2 6 0.002258041 -0.000613198 0.001662148 3 6 0.001289206 -0.000369723 0.000898960 4 6 0.001114522 -0.000323266 0.000843632 5 6 0.001590772 -0.000417975 0.001279371 6 6 0.000464237 -0.000202842 0.000388226 7 1 0.000047070 -0.000014828 0.000037656 8 1 0.000300866 -0.000057016 0.000261606 9 1 0.000188911 -0.000045080 0.000142418 10 1 -0.000004138 -0.000007367 -0.000009925 11 6 -0.000026774 -0.000059572 -0.000214202 12 1 -0.000026503 0.000006528 -0.000045564 13 1 -0.000068154 0.000001480 -0.000064462 14 6 -0.000221597 0.000058305 -0.000126984 15 1 -0.000128728 0.000003674 -0.000081299 16 1 -0.000023805 0.000016391 -0.000021692 17 8 -0.003595287 0.000393876 -0.002675131 18 16 -0.002954655 0.001244105 -0.003222713 19 8 -0.001034275 0.000645434 0.000346009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595287 RMS 0.001040052 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005665115 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88112 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494498 -2.083009 0.615767 2 6 0 1.273317 -1.493297 -0.314136 3 6 0 1.575424 -0.049337 -0.288482 4 6 0 0.916162 0.761979 0.769777 5 6 0 -0.005022 0.054906 1.678800 6 6 0 -0.162139 -1.285077 1.641855 7 1 0 0.299158 -3.153333 0.607952 8 1 0 1.717017 -2.065605 -1.130021 9 1 0 -0.511150 0.668698 2.425215 10 1 0 -0.798272 -1.809958 2.353662 11 6 0 1.153630 2.073699 0.937489 12 1 0 0.680013 2.670963 1.703201 13 1 0 1.829088 2.644557 0.316423 14 6 0 2.426037 0.477517 -1.184693 15 1 0 2.694340 1.523602 -1.215036 16 1 0 2.908910 -0.104159 -1.956507 17 8 0 -1.048051 -0.768717 -1.398014 18 16 0 -1.678161 0.170169 -0.549891 19 8 0 -1.908933 1.562287 -0.591654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348718 0.000000 3 C 2.474245 1.475448 0.000000 4 C 2.880188 2.527588 1.487539 0.000000 5 C 2.439311 2.828936 2.525643 1.474739 0.000000 6 C 1.456271 2.435117 2.876175 2.472589 1.349668 7 H 1.088031 2.134233 3.473793 3.966932 3.395885 8 H 2.131345 1.090905 2.189424 3.499405 3.918094 9 H 3.443447 3.919514 3.497644 2.187783 1.090891 10 H 2.183138 3.392478 3.964233 3.473160 2.135978 11 C 4.220922 3.782109 2.487608 1.343550 2.442855 12 H 4.880285 4.665053 3.488351 2.138052 2.704372 13 H 4.921445 4.222360 2.772601 2.140809 3.453451 14 C 3.678151 2.443509 1.343247 2.486080 3.779979 15 H 4.604214 3.454360 2.141171 2.771546 4.221126 16 H 4.044976 2.702268 2.136235 3.486240 4.661734 17 O 2.856945 2.662434 2.937889 3.301588 3.351574 18 S 3.340063 3.396163 3.271442 2.970232 2.789219 19 O 4.530180 4.420444 3.850972 3.236533 3.324460 6 7 8 9 10 6 C 0.000000 7 H 2.184521 0.000000 8 H 3.438568 2.492794 0.000000 9 H 2.133706 4.308940 5.008078 0.000000 10 H 1.089419 2.460998 4.304426 2.496257 0.000000 11 C 3.675426 5.306654 4.661099 2.637963 4.571462 12 H 4.045150 5.938607 5.615836 2.439106 4.763096 13 H 4.600411 6.003432 4.928528 3.718566 5.558424 14 C 4.218385 4.573867 2.640676 4.657795 5.305532 15 H 4.920364 5.561825 3.720860 4.925185 6.003879 16 H 4.875872 4.762848 2.439459 5.611917 5.935530 17 O 3.208157 3.394888 3.065834 4.119649 3.901492 18 S 3.036415 4.036837 4.106394 3.234456 3.622944 19 O 4.018375 5.343388 5.157417 3.442935 4.613079 11 12 13 14 15 11 C 0.000000 12 H 1.080441 0.000000 13 H 1.080669 1.801173 0.000000 14 C 2.944567 4.024890 2.702917 0.000000 15 H 2.703657 3.726937 2.085801 1.080371 0.000000 16 H 4.024834 5.105169 3.726616 1.080375 1.801506 17 O 4.287342 4.943192 4.782015 3.697011 4.392459 18 S 3.722200 4.109913 4.378801 4.164358 4.625253 19 O 3.461086 3.632928 3.996087 4.507813 4.645451 16 17 18 19 16 H 0.000000 17 O 4.051061 0.000000 18 S 4.805731 1.413456 0.000000 19 O 5.277450 2.612453 1.411734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389755 0.9757174 0.8555889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7550553178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705733894864E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856155 -0.000244908 0.000614441 2 6 0.002018126 -0.000534987 0.001487374 3 6 0.001161395 -0.000325640 0.000801626 4 6 0.000999648 -0.000282495 0.000747965 5 6 0.001389452 -0.000365926 0.001100098 6 6 0.000503572 -0.000193765 0.000391338 7 1 0.000057663 -0.000016095 0.000044353 8 1 0.000262832 -0.000048050 0.000231949 9 1 0.000159661 -0.000038906 0.000119791 10 1 0.000006561 -0.000007860 -0.000002589 11 6 0.000019506 -0.000073325 -0.000139922 12 1 -0.000020410 0.000002777 -0.000035858 13 1 -0.000053348 -0.000000787 -0.000049729 14 6 -0.000155199 0.000010888 -0.000081194 15 1 -0.000108958 -0.000002659 -0.000068761 16 1 -0.000017414 0.000009526 -0.000015363 17 8 -0.003351626 0.000399875 -0.002494670 18 16 -0.002778174 0.001129656 -0.002949285 19 8 -0.000949444 0.000582681 0.000298435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351626 RMS 0.000955949 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005549015 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18620 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501242 -2.084976 0.620665 2 6 0 1.288348 -1.497131 -0.303017 3 6 0 1.583736 -0.051913 -0.282199 4 6 0 0.923496 0.759573 0.775258 5 6 0 0.005258 0.052240 1.686827 6 6 0 -0.158118 -1.286531 1.645032 7 1 0 0.304900 -3.155176 0.612450 8 1 0 1.741441 -2.071479 -1.112277 9 1 0 -0.497827 0.665643 2.435592 10 1 0 -0.797520 -1.811086 2.354085 11 6 0 1.153996 2.073338 0.936709 12 1 0 0.678307 2.671456 1.700471 13 1 0 1.825310 2.645147 0.312024 14 6 0 2.425316 0.477521 -1.185448 15 1 0 2.685941 1.525362 -1.221398 16 1 0 2.907740 -0.103625 -1.957926 17 8 0 -1.067099 -0.766430 -1.412282 18 16 0 -1.686130 0.173319 -0.558198 19 8 0 -1.914331 1.565688 -0.590020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348438 0.000000 3 C 2.473924 1.475243 0.000000 4 C 2.879871 2.527549 1.487495 0.000000 5 C 2.439343 2.829549 2.525768 1.474598 0.000000 6 C 1.456571 2.435469 2.876206 2.472436 1.349351 7 H 1.088093 2.134095 3.473623 3.966664 3.395819 8 H 2.131047 1.090904 2.189188 3.499525 3.919119 9 H 3.443545 3.920202 3.497739 2.187622 1.090874 10 H 2.183241 3.392580 3.964222 3.473165 2.135806 11 C 4.221083 3.781959 2.487389 1.343568 2.442768 12 H 4.880673 4.665107 3.488197 2.138091 2.704343 13 H 4.921633 4.221974 2.772290 2.140851 3.453381 14 C 3.678381 2.443487 1.343285 2.485836 3.779882 15 H 4.604416 3.454295 2.141203 2.771152 4.220654 16 H 4.045505 2.702409 2.136287 3.486062 4.661858 17 O 2.886370 2.704168 2.968931 3.328135 3.380037 18 S 3.357709 3.420971 3.289215 2.988636 2.813467 19 O 4.541817 4.440764 3.866247 3.250702 3.340566 6 7 8 9 10 6 C 0.000000 7 H 2.184593 0.000000 8 H 3.439072 2.492535 0.000000 9 H 2.133394 4.308929 5.009344 0.000000 10 H 1.089379 2.460732 4.304624 2.496126 0.000000 11 C 3.675879 5.306926 4.660787 2.637570 4.572321 12 H 4.045781 5.939096 5.615802 2.438643 4.764289 13 H 4.600977 6.003803 4.927699 3.718190 5.559430 14 C 4.218723 4.574394 2.640159 4.657475 5.305910 15 H 4.920553 5.562355 3.720383 4.924334 6.004204 16 H 4.876480 4.763777 2.438816 5.611832 5.936144 17 O 3.231706 3.418776 3.111439 4.145001 3.917844 18 S 3.052901 4.051358 4.134533 3.258408 3.634403 19 O 4.026773 5.353268 5.183281 3.459898 4.617101 11 12 13 14 15 11 C 0.000000 12 H 1.080443 0.000000 13 H 1.080675 1.801137 0.000000 14 C 2.943880 4.024166 2.702042 0.000000 15 H 2.702694 3.725781 2.084703 1.080365 0.000000 16 H 4.024139 5.104440 3.725597 1.080364 1.801462 17 O 4.302942 4.955273 4.793550 3.714274 4.401597 18 S 3.729764 4.114952 4.381487 4.170128 4.624161 19 O 3.464570 3.631919 3.995476 4.513444 4.643573 16 17 18 19 16 H 0.000000 17 O 4.066496 0.000000 18 S 4.810362 1.412724 0.000000 19 O 5.283006 2.613942 1.411304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364632 0.9672987 0.8498625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2712782066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757919548357E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871388 -0.000233571 0.000623233 2 6 0.001799788 -0.000464974 0.001325313 3 6 0.001040540 -0.000286708 0.000711476 4 6 0.000891933 -0.000247490 0.000659165 5 6 0.001209522 -0.000318178 0.000942409 6 6 0.000534751 -0.000187292 0.000395688 7 1 0.000066159 -0.000017158 0.000050063 8 1 0.000228989 -0.000040459 0.000203946 9 1 0.000133419 -0.000032972 0.000099807 10 1 0.000015790 -0.000008640 0.000004234 11 6 0.000064121 -0.000083194 -0.000075467 12 1 -0.000014175 -0.000000182 -0.000027024 13 1 -0.000039713 -0.000002519 -0.000036996 14 6 -0.000092907 -0.000025150 -0.000040100 15 1 -0.000090841 -0.000007228 -0.000057312 16 1 -0.000010969 0.000004139 -0.000009576 17 8 -0.003121140 0.000403884 -0.002321380 18 16 -0.002615314 0.001022819 -0.002700964 19 8 -0.000871339 0.000524874 0.000253485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121140 RMS 0.000879149 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005346886 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49127 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508723 -2.087011 0.626054 2 6 0 1.302978 -1.500795 -0.292181 3 6 0 1.591872 -0.054391 -0.276107 4 6 0 0.930643 0.757273 0.780536 5 6 0 0.015032 0.049681 1.694344 6 6 0 -0.153476 -1.288047 1.648535 7 1 0 0.311993 -3.157197 0.617861 8 1 0 1.764709 -2.076989 -1.095215 9 1 0 -0.485664 0.662756 2.444949 10 1 0 -0.795752 -1.812307 2.355146 11 6 0 1.154763 2.072832 0.936354 12 1 0 0.677085 2.671677 1.698307 13 1 0 1.822379 2.645493 0.308492 14 6 0 2.425005 0.477251 -1.185909 15 1 0 2.678397 1.526662 -1.227202 16 1 0 2.907078 -0.103513 -1.958881 17 8 0 -1.086472 -0.763933 -1.426812 18 16 0 -1.694349 0.176443 -0.566515 19 8 0 -1.919756 1.569055 -0.588510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348201 0.000000 3 C 2.473591 1.475061 0.000000 4 C 2.879554 2.527495 1.487454 0.000000 5 C 2.439350 2.830029 2.525853 1.474474 0.000000 6 C 1.456818 2.435755 2.876177 2.472260 1.349077 7 H 1.088149 2.133986 3.473425 3.966393 3.395743 8 H 2.130813 1.090897 2.188998 3.499593 3.919914 9 H 3.443603 3.920724 3.497800 2.187493 1.090855 10 H 2.183318 3.392646 3.964153 3.473122 2.135656 11 C 4.221131 3.781808 2.487208 1.343578 2.442678 12 H 4.880899 4.665116 3.488064 2.138115 2.704291 13 H 4.921700 4.221645 2.772050 2.140886 3.453307 14 C 3.678422 2.443432 1.343314 2.485647 3.779768 15 H 4.604419 3.454206 2.141225 2.770852 4.220239 16 H 4.045770 2.702484 2.136330 3.485923 4.661915 17 O 2.917094 2.745874 3.000183 3.354878 3.408356 18 S 3.376236 3.445629 3.307094 3.007074 2.837170 19 O 4.554064 4.460696 3.881328 3.264668 3.356088 6 7 8 9 10 6 C 0.000000 7 H 2.184645 0.000000 8 H 3.439480 2.492361 0.000000 9 H 2.133133 4.308892 5.010303 0.000000 10 H 1.089342 2.460485 4.304765 2.496028 0.000000 11 C 3.676166 5.307062 4.660506 2.637266 4.572940 12 H 4.046198 5.939396 5.615738 2.438283 4.765165 13 H 4.601353 6.004014 4.927022 3.717897 5.560160 14 C 4.218876 4.574672 2.639765 4.657203 5.306074 15 H 4.920565 5.562613 3.720019 4.923648 6.004302 16 H 4.876840 4.764353 2.438347 5.611736 5.936477 17 O 3.256215 3.444431 3.156470 4.169765 3.935329 18 S 3.070092 4.067101 4.162037 3.281209 3.646739 19 O 4.035734 5.364093 5.208231 3.475611 4.621916 11 12 13 14 15 11 C 0.000000 12 H 1.080446 0.000000 13 H 1.080677 1.801102 0.000000 14 C 2.943364 4.023609 2.701419 0.000000 15 H 2.701988 3.724904 2.083964 1.080359 0.000000 16 H 4.023614 5.103878 3.724860 1.080355 1.801421 17 O 4.319134 4.967888 4.805921 3.732164 4.411452 18 S 3.737959 4.120595 4.385113 4.176507 4.623906 19 O 3.468669 3.631651 3.995861 4.519500 4.642493 16 17 18 19 16 H 0.000000 17 O 4.082609 0.000000 18 S 4.815619 1.412067 0.000000 19 O 5.289020 2.615330 1.410908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340779 0.9587722 0.8440364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7864244769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805619306027E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875219 -0.000223761 0.000626743 2 6 0.001601621 -0.000402844 0.001176348 3 6 0.000928142 -0.000252618 0.000629318 4 6 0.000793007 -0.000217684 0.000578538 5 6 0.001051012 -0.000275478 0.000805751 6 6 0.000557356 -0.000182221 0.000399806 7 1 0.000072500 -0.000017849 0.000054553 8 1 0.000199044 -0.000034106 0.000177881 9 1 0.000110459 -0.000027543 0.000082473 10 1 0.000023522 -0.000009529 0.000010391 11 6 0.000105157 -0.000089534 -0.000021077 12 1 -0.000008144 -0.000002390 -0.000019215 13 1 -0.000027524 -0.000003800 -0.000026240 14 6 -0.000036577 -0.000051241 -0.000004427 15 1 -0.000074511 -0.000010274 -0.000047031 16 1 -0.000004892 0.000000093 -0.000004516 17 8 -0.002900835 0.000404931 -0.002153850 18 16 -0.002464421 0.000924142 -0.002477047 19 8 -0.000800136 0.000471709 0.000211600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900835 RMS 0.000809041 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005080816 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79634 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516905 -2.089119 0.631922 2 6 0 1.317173 -1.504289 -0.281670 3 6 0 1.599802 -0.056768 -0.270229 4 6 0 0.937585 0.755077 0.785601 5 6 0 0.024306 0.047231 1.701369 6 6 0 -0.148218 -1.289634 1.652387 7 1 0 0.320375 -3.159398 0.624168 8 1 0 1.786772 -2.082133 -1.078921 9 1 0 -0.474654 0.660056 2.453304 10 1 0 -0.792960 -1.813643 2.356881 11 6 0 1.155958 2.072188 0.936418 12 1 0 0.676417 2.671646 1.696721 13 1 0 1.820328 2.645600 0.305807 14 6 0 2.425126 0.476741 -1.186067 15 1 0 2.671746 1.527547 -1.232409 16 1 0 2.906969 -0.103768 -1.959362 17 8 0 -1.106108 -0.761230 -1.441547 18 16 0 -1.702822 0.179532 -0.574847 19 8 0 -1.925208 1.572380 -0.587142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348000 0.000000 3 C 2.473255 1.474899 0.000000 4 C 2.879243 2.527427 1.487414 0.000000 5 C 2.439337 2.830400 2.525906 1.474367 0.000000 6 C 1.457023 2.435985 2.876106 2.472070 1.348841 7 H 1.088201 2.133902 3.473211 3.966123 3.395657 8 H 2.130632 1.090887 2.188845 3.499617 3.920521 9 H 3.443630 3.921112 3.497833 2.187392 1.090836 10 H 2.183373 3.392685 3.964041 3.473043 2.135525 11 C 4.221088 3.781655 2.487056 1.343582 2.442588 12 H 4.880997 4.665087 3.487947 2.138127 2.704224 13 H 4.921669 4.221359 2.771866 2.140914 3.453232 14 C 3.678319 2.443353 1.343336 2.485502 3.779643 15 H 4.604274 3.454099 2.141240 2.770629 4.219873 16 H 4.045835 2.702510 2.136368 3.485815 4.661920 17 O 2.949023 2.787426 3.031535 3.381724 3.436476 18 S 3.395623 3.470098 3.325049 3.025528 2.860356 19 O 4.566904 4.480205 3.896184 3.278412 3.371049 6 7 8 9 10 6 C 0.000000 7 H 2.184681 0.000000 8 H 3.439809 2.492255 0.000000 9 H 2.132914 4.308833 5.011014 0.000000 10 H 1.089306 2.460257 4.304862 2.495957 0.000000 11 C 3.676321 5.307089 4.660246 2.637036 4.573366 12 H 4.046447 5.939547 5.615647 2.438007 4.765784 13 H 4.601578 6.004100 4.926464 3.717671 5.560667 14 C 4.218887 4.574761 2.639472 4.656968 5.306073 15 H 4.920443 5.562669 3.719748 4.923094 6.004226 16 H 4.877005 4.764659 2.438021 5.611633 5.936590 17 O 3.281644 3.471778 3.200787 4.193883 3.953945 18 S 3.088011 4.084044 4.188852 3.302878 3.660003 19 O 4.045282 5.375838 5.232218 3.490094 4.627569 11 12 13 14 15 11 C 0.000000 12 H 1.080449 0.000000 13 H 1.080676 1.801070 0.000000 14 C 2.942988 4.023190 2.701002 0.000000 15 H 2.701492 3.724258 2.083521 1.080353 0.000000 16 H 4.023228 5.103453 3.724352 1.080347 1.801383 17 O 4.335887 4.981040 4.819104 3.750661 4.422038 18 S 3.746824 4.126915 4.389718 4.183525 4.624541 19 O 3.473417 3.632198 3.997274 4.525985 4.642237 16 17 18 19 16 H 0.000000 17 O 4.099412 0.000000 18 S 4.821547 1.411477 0.000000 19 O 5.295507 2.616613 1.410543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318108 0.9501554 0.8381172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3010306195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849263786438E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867640 -0.000214433 0.000623852 2 6 0.001422384 -0.000348271 0.001040700 3 6 0.000825218 -0.000222952 0.000555504 4 6 0.000703889 -0.000192390 0.000506837 5 6 0.000913589 -0.000238235 0.000689272 6 6 0.000571356 -0.000177442 0.000402488 7 1 0.000076700 -0.000018061 0.000057676 8 1 0.000172689 -0.000028830 0.000154001 9 1 0.000090891 -0.000022807 0.000067715 10 1 0.000029775 -0.000010373 0.000015748 11 6 0.000141062 -0.000092845 0.000023469 12 1 -0.000002576 -0.000003955 -0.000012489 13 1 -0.000017001 -0.000004708 -0.000017366 14 6 0.000012474 -0.000068995 0.000025440 15 1 -0.000060036 -0.000012080 -0.000037954 16 1 0.000000509 -0.000002810 -0.000000275 17 8 -0.002688724 0.000402478 -0.001991561 18 16 -0.002324145 0.000833837 -0.002275983 19 8 -0.000735695 0.000422871 0.000172924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688724 RMS 0.000744974 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780442 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10142 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525728 -2.091300 0.638240 2 6 0 1.330905 -1.507615 -0.271512 3 6 0 1.607506 -0.059048 -0.264575 4 6 0 0.944317 0.752979 0.790451 5 6 0 0.033112 0.044887 1.707943 6 6 0 -0.142366 -1.291299 1.656600 7 1 0 0.329944 -3.161769 0.631322 8 1 0 1.807608 -2.086916 -1.063455 9 1 0 -0.464736 0.657548 2.460720 10 1 0 -0.789161 -1.815105 2.359306 11 6 0 1.157594 2.071417 0.936886 12 1 0 0.676346 2.671389 1.695708 13 1 0 1.819157 2.645479 0.303924 14 6 0 2.425682 0.476027 -1.185920 15 1 0 2.666001 1.528066 -1.236997 16 1 0 2.907430 -0.104333 -1.959377 17 8 0 -1.125933 -0.758330 -1.456421 18 16 0 -1.711556 0.182579 -0.583203 19 8 0 -1.930689 1.575654 -0.585932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347831 0.000000 3 C 2.472927 1.474755 0.000000 4 C 2.878941 2.527350 1.487376 0.000000 5 C 2.439309 2.830684 2.525935 1.474272 0.000000 6 C 1.457191 2.436172 2.876005 2.471874 1.348637 7 H 1.088248 2.133836 3.472992 3.965857 3.395565 8 H 2.130494 1.090876 2.188721 3.499606 3.920978 9 H 3.443634 3.921396 3.497846 2.187312 1.090816 10 H 2.183411 3.392703 3.963900 3.472939 2.135411 11 C 4.220978 3.781499 2.486928 1.343581 2.442501 12 H 4.880996 4.665027 3.487844 2.138129 2.704147 13 H 4.921565 4.221103 2.771724 2.140937 3.453158 14 C 3.678119 2.443259 1.343352 2.485395 3.779513 15 H 4.604030 3.453983 2.141249 2.770469 4.219549 16 H 4.045758 2.702502 2.136400 3.485735 4.661889 17 O 2.982012 2.828690 3.062871 3.408580 3.464352 18 S 3.415829 3.494349 3.343064 3.044000 2.883084 19 O 4.580298 4.499267 3.910799 3.291942 3.385502 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 3.440073 2.492201 0.000000 9 H 2.132730 4.308758 5.011530 0.000000 10 H 1.089272 2.460046 4.304925 2.495907 0.000000 11 C 3.676376 5.307034 4.660002 2.636863 4.573641 12 H 4.046568 5.939583 5.615532 2.437799 4.766205 13 H 4.601687 6.004088 4.925995 3.717499 5.561001 14 C 4.218795 4.574718 2.639260 4.656764 5.305953 15 H 4.920228 5.562583 3.719550 4.922643 6.004026 16 H 4.877031 4.764774 2.437811 5.611526 5.936544 17 O 3.307923 3.500680 3.244260 4.217331 3.973658 18 S 3.106669 4.102128 4.214945 3.323495 3.674223 19 O 4.055424 5.388445 5.255218 3.503430 4.634086 11 12 13 14 15 11 C 0.000000 12 H 1.080452 0.000000 13 H 1.080673 1.801041 0.000000 14 C 2.942724 4.022881 2.700747 0.000000 15 H 2.701164 3.723798 2.083313 1.080346 0.000000 16 H 4.022954 5.103137 3.724022 1.080340 1.801346 17 O 4.353146 4.994707 4.833041 3.769718 4.433341 18 S 3.756382 4.133967 4.395316 4.191195 4.626098 19 O 3.478829 3.633614 3.999714 4.532895 4.642813 16 17 18 19 16 H 0.000000 17 O 4.116879 0.000000 18 S 4.828167 1.410947 0.000000 19 O 5.302462 2.617798 1.410207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296520 0.9414677 0.8321142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8157185220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889237892039E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000849285 -0.000204804 0.000614015 2 6 0.001260930 -0.000300818 0.000918367 3 6 0.000732310 -0.000197223 0.000490012 4 6 0.000625049 -0.000170901 0.000444296 5 6 0.000796441 -0.000206513 0.000591764 6 6 0.000577107 -0.000172096 0.000402864 7 1 0.000078854 -0.000017758 0.000059377 8 1 0.000149595 -0.000024470 0.000132469 9 1 0.000074693 -0.000018865 0.000055433 10 1 0.000034619 -0.000011046 0.000020223 11 6 0.000170773 -0.000093698 0.000058757 12 1 0.000002346 -0.000004988 -0.000006845 13 1 -0.000008253 -0.000005317 -0.000010236 14 6 0.000053507 -0.000080062 0.000049517 15 1 -0.000047449 -0.000012923 -0.000030088 16 1 0.000005039 -0.000004770 0.000003119 17 8 -0.002483812 0.000396384 -0.001834785 18 16 -0.002193388 0.000751793 -0.002095644 19 8 -0.000677645 0.000378077 0.000137384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483812 RMS 0.000686315 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474442 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40650 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535112 -2.093544 0.644965 2 6 0 1.344156 -1.510777 -0.261727 3 6 0 1.614979 -0.061235 -0.259147 4 6 0 0.950850 0.750968 0.795101 5 6 0 0.041503 0.042642 1.714121 6 6 0 -0.135950 -1.293042 1.661175 7 1 0 0.340559 -3.164288 0.639238 8 1 0 1.827216 -2.091352 -1.048853 9 1 0 -0.455797 0.655225 2.467295 10 1 0 -0.784394 -1.816700 2.362420 11 6 0 1.159669 2.070532 0.937734 12 1 0 0.676893 2.670931 1.695249 13 1 0 1.818826 2.645150 0.302779 14 6 0 2.426664 0.475143 -1.185479 15 1 0 2.661152 1.528268 -1.240964 16 1 0 2.908446 -0.105152 -1.958954 17 8 0 -1.145860 -0.755246 -1.471368 18 16 0 -1.720554 0.185579 -0.591596 19 8 0 -1.936207 1.578870 -0.584896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347687 0.000000 3 C 2.472612 1.474627 0.000000 4 C 2.878650 2.527265 1.487340 0.000000 5 C 2.439269 2.830899 2.525946 1.474190 0.000000 6 C 1.457330 2.436324 2.875888 2.471678 1.348460 7 H 1.088291 2.133786 3.472777 3.965600 3.395469 8 H 2.130389 1.090863 2.188620 3.499567 3.921317 9 H 3.443620 3.921601 3.497844 2.187248 1.090796 10 H 2.183436 3.392707 3.963743 3.472820 2.135310 11 C 4.220819 3.781338 2.486818 1.343577 2.442419 12 H 4.880925 4.664942 3.487750 2.138125 2.704067 13 H 4.921406 4.220866 2.771613 2.140956 3.453088 14 C 3.677859 2.443158 1.343364 2.485318 3.779383 15 H 4.603726 3.453864 2.141252 2.770359 4.219261 16 H 4.045592 2.702474 2.136430 3.485677 4.661833 17 O 3.015887 2.869536 3.094085 3.435368 3.491961 18 S 3.436789 3.518364 3.361134 3.062515 2.905444 19 O 4.594192 4.517869 3.925173 3.305285 3.399531 6 7 8 9 10 6 C 0.000000 7 H 2.184715 0.000000 8 H 3.440286 2.492186 0.000000 9 H 2.132575 4.308672 5.011899 0.000000 10 H 1.089240 2.459852 4.304965 2.495874 0.000000 11 C 3.676360 5.306919 4.659767 2.636736 4.573804 12 H 4.046598 5.939534 5.615397 2.437645 4.766478 13 H 4.601711 6.004003 4.925590 3.717370 5.561204 14 C 4.218638 4.574592 2.639110 4.656584 5.305755 15 H 4.919956 5.562408 3.719409 4.922271 6.003746 16 H 4.876962 4.764763 2.437691 5.611416 5.936391 17 O 3.334961 3.530947 3.286773 4.240127 3.994405 18 S 3.126062 4.121256 4.240304 3.343201 3.689407 19 O 4.066157 5.401826 5.277229 3.515764 4.641469 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 H 1.080668 1.801014 0.000000 14 C 2.942547 4.022659 2.700613 0.000000 15 H 2.700968 3.723481 2.083286 1.080340 0.000000 16 H 4.022764 5.102908 3.723825 1.080333 1.801312 17 O 4.370842 5.008850 4.847644 3.789263 4.445318 18 S 3.766642 4.141786 4.401888 4.199520 4.628589 19 O 3.484908 3.635924 4.003148 4.540216 4.644210 16 17 18 19 16 H 0.000000 17 O 4.134944 0.000000 18 S 4.835477 1.410469 0.000000 19 O 5.309862 2.618889 1.409898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275917 0.9327282 0.8260380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3311018169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925881320956E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000821353 -0.000194403 0.000597307 2 6 0.001116084 -0.000259937 0.000809025 3 6 0.000649536 -0.000174927 0.000432530 4 6 0.000556440 -0.000152554 0.000390749 5 6 0.000698333 -0.000180043 0.000511713 6 6 0.000575291 -0.000165679 0.000400456 7 1 0.000079134 -0.000016984 0.000059693 8 1 0.000129430 -0.000020880 0.000113345 9 1 0.000061696 -0.000015722 0.000045472 10 1 0.000038157 -0.000011476 0.000023781 11 6 0.000193801 -0.000092624 0.000085619 12 1 0.000006508 -0.000005610 -0.000002228 13 1 -0.000001298 -0.000005687 -0.000004684 14 6 0.000086300 -0.000085957 0.000068109 15 1 -0.000036702 -0.000013070 -0.000023381 16 1 0.000008608 -0.000005994 0.000005703 17 8 -0.002285972 0.000386846 -0.001684301 18 16 -0.002071229 0.000677661 -0.001933721 19 8 -0.000625467 0.000337041 0.000104813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285972 RMS 0.000632497 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186004 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71158 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544967 -2.095840 0.652040 2 6 0 1.356920 -1.513783 -0.252323 3 6 0 1.622226 -0.063336 -0.253934 4 6 0 0.957210 0.749036 0.799577 5 6 0 0.049553 0.040484 1.719975 6 6 0 -0.129009 -1.294858 1.666106 7 1 0 0.352055 -3.166928 0.647809 8 1 0 1.845622 -2.095460 -1.035123 9 1 0 -0.447682 0.653067 2.473164 10 1 0 -0.778713 -1.818422 2.366207 11 6 0 1.162166 2.069548 0.938932 12 1 0 0.678052 2.670301 1.695314 13 1 0 1.819269 2.644638 0.302287 14 6 0 2.428049 0.474121 -1.184761 15 1 0 2.657165 1.528198 -1.244326 16 1 0 2.909978 -0.106171 -1.958136 17 8 0 -1.165804 -0.751993 -1.486324 18 16 0 -1.729825 0.188528 -0.600039 19 8 0 -1.941769 1.582023 -0.584050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347565 0.000000 3 C 2.472316 1.474512 0.000000 4 C 2.878372 2.527174 1.487306 0.000000 5 C 2.439222 2.831063 2.525945 1.474117 0.000000 6 C 1.457445 2.436449 2.875765 2.471487 1.348305 7 H 1.088330 2.133748 3.472572 3.965352 3.395370 8 H 2.130310 1.090850 2.188536 3.499508 3.921568 9 H 3.443593 3.921748 3.497830 2.187196 1.090776 10 H 2.183451 3.392703 3.963581 3.472693 2.135222 11 C 4.220628 3.781174 2.486721 1.343570 2.442342 12 H 4.880802 4.664838 3.487665 2.138115 2.703989 13 H 4.921210 4.220643 2.771522 2.140970 3.453021 14 C 3.677572 2.443055 1.343373 2.485265 3.779256 15 H 4.603394 3.453745 2.141252 2.770286 4.219007 16 H 4.045378 2.702436 2.136457 3.485637 4.661765 17 O 3.050453 2.909848 3.125083 3.462025 3.519300 18 S 3.458427 3.542140 3.379271 3.081111 2.927553 19 O 4.608519 4.536012 3.939321 3.318489 3.413244 6 7 8 9 10 6 C 0.000000 7 H 2.184718 0.000000 8 H 3.440460 2.492197 0.000000 9 H 2.132442 4.308579 5.012158 0.000000 10 H 1.089209 2.459674 4.304989 2.495852 0.000000 11 C 3.676295 5.306761 4.659539 2.636645 4.573886 12 H 4.046565 5.939426 5.615246 2.437532 4.766644 13 H 4.601676 6.003865 4.925230 3.717275 5.561311 14 C 4.218444 4.574418 2.639007 4.656422 5.305511 15 H 4.919657 5.562186 3.719310 4.921957 6.003422 16 H 4.876838 4.764678 2.437638 5.611306 5.936177 17 O 3.362657 3.562349 3.328238 4.262328 4.016106 18 S 3.146182 4.141308 4.264940 3.362181 3.705547 19 O 4.077468 5.415869 5.298271 3.527295 4.649703 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080662 1.800988 0.000000 14 C 2.942434 4.022502 2.700568 0.000000 15 H 2.700870 3.723274 2.083391 1.080334 0.000000 16 H 4.022637 5.102744 3.723723 1.080326 1.801278 17 O 4.388895 5.023417 4.862807 3.809209 4.457906 18 S 3.777602 4.150387 4.409392 4.208489 4.632009 19 O 3.491642 3.639136 4.007512 4.547924 4.646403 16 17 18 19 16 H 0.000000 17 O 4.153515 0.000000 18 S 4.843454 1.410036 0.000000 19 O 5.317666 2.619895 1.409611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256198 0.9239545 0.8198994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8477109864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959492677316E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-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 0.000785361 -0.000183062 0.000574361 2 6 0.000986628 -0.000224948 0.000712031 3 6 0.000576605 -0.000155587 0.000382580 4 6 0.000497629 -0.000136775 0.000345697 5 6 0.000617620 -0.000158291 0.000447305 6 6 0.000566908 -0.000158053 0.000395167 7 1 0.000077774 -0.000015838 0.000058750 8 1 0.000111866 -0.000017924 0.000096586 9 1 0.000051605 -0.000013306 0.000037649 10 1 0.000040527 -0.000011631 0.000026448 11 6 0.000210141 -0.000090095 0.000105047 12 1 0.000009877 -0.000005916 0.000001444 13 1 0.000003952 -0.000005866 -0.000000526 14 6 0.000111123 -0.000088017 0.000081757 15 1 -0.000027692 -0.000012737 -0.000017753 16 1 0.000011211 -0.000006662 0.000007540 17 8 -0.002095697 0.000374281 -0.001541175 18 16 -0.001956875 0.000610927 -0.001787916 19 8 -0.000578561 0.000299501 0.000075008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095697 RMS 0.000583038 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928322 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01667 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555194 -2.098171 0.659401 2 6 0 1.369198 -1.516641 -0.243299 3 6 0 1.629262 -0.065360 -0.248918 4 6 0 0.963432 0.747169 0.803913 5 6 0 0.057350 0.038400 1.725591 6 6 0 -0.121585 -1.296742 1.671381 7 1 0 0.364247 -3.169652 0.656911 8 1 0 1.862865 -2.099262 -1.022255 9 1 0 -0.440205 0.651046 2.478487 10 1 0 -0.772184 -1.820261 2.370638 11 6 0 1.165056 2.068481 0.940445 12 1 0 0.679802 2.669525 1.695866 13 1 0 1.820393 2.643971 0.302354 14 6 0 2.429805 0.472990 -1.183786 15 1 0 2.653994 1.527901 -1.247109 16 1 0 2.911969 -0.107345 -1.956974 17 8 0 -1.185680 -0.748586 -1.501238 18 16 0 -1.739373 0.191423 -0.608548 19 8 0 -1.947386 1.585106 -0.583410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.472042 1.474409 0.000000 4 C 2.878108 2.527080 1.487274 0.000000 5 C 2.439169 2.831188 2.525937 1.474052 0.000000 6 C 1.457539 2.436553 2.875642 2.471303 1.348170 7 H 1.088365 2.133718 3.472380 3.965113 3.395270 8 H 2.130252 1.090838 2.188465 3.499434 3.921752 9 H 3.443558 3.921853 3.497809 2.187152 1.090756 10 H 2.183460 3.392694 3.963419 3.472562 2.135143 11 C 4.220416 3.781008 2.486634 1.343562 2.442272 12 H 4.880647 4.664719 3.487585 2.138101 2.703913 13 H 4.920988 4.220427 2.771445 2.140981 3.452959 14 C 3.677278 2.442956 1.343379 2.485230 3.779138 15 H 4.603059 3.453632 2.141248 2.770241 4.218782 16 H 4.045145 2.702395 2.136482 3.485611 4.661692 17 O 3.085512 2.949529 3.155789 3.488508 3.546392 18 S 3.480657 3.565684 3.397495 3.099847 2.949549 19 O 4.623204 4.553706 3.953269 3.331616 3.426771 6 7 8 9 10 6 C 0.000000 7 H 2.184714 0.000000 8 H 3.440604 2.492226 0.000000 9 H 2.132327 4.308482 5.012337 0.000000 10 H 1.089179 2.459510 4.305002 2.495837 0.000000 11 C 3.676199 5.306574 4.659314 2.636580 4.573911 12 H 4.046492 5.939275 5.615082 2.437451 4.766735 13 H 4.601601 6.003690 4.924901 3.717204 5.561351 14 C 4.218236 4.574225 2.638938 4.656276 5.305249 15 H 4.919353 5.561946 3.719242 4.921688 6.003081 16 H 4.876687 4.764558 2.437633 5.611198 5.935932 17 O 3.390912 3.594641 3.368587 4.284030 4.038674 18 S 3.167010 4.162143 4.288882 3.380662 3.722618 19 O 4.089337 5.430448 5.318380 3.538259 4.658758 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 H 1.080655 1.800965 0.000000 14 C 2.942369 4.022395 2.700584 0.000000 15 H 2.700844 3.723149 2.083588 1.080328 0.000000 16 H 4.022556 5.102628 3.723687 1.080320 1.801247 17 O 4.407227 5.038351 4.878408 3.829459 4.471027 18 S 3.789252 4.159774 4.417767 4.218082 4.636335 19 O 3.499012 3.643238 4.012722 4.555991 4.649352 16 17 18 19 16 H 0.000000 17 O 4.172483 0.000000 18 S 4.852060 1.409641 0.000000 19 O 5.325824 2.620825 1.409344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237259 0.9151614 0.8137089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3659538569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990335877913E-02 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743108 -0.000170867 0.000546212 2 6 0.000871235 -0.000195117 0.000626482 3 6 0.000512885 -0.000138762 0.000339517 4 6 0.000447833 -0.000123097 0.000308375 5 6 0.000552374 -0.000140554 0.000396586 6 6 0.000553113 -0.000149348 0.000387232 7 1 0.000075042 -0.000014452 0.000056731 8 1 0.000096594 -0.000015484 0.000082063 9 1 0.000044056 -0.000011498 0.000031751 10 1 0.000041894 -0.000011525 0.000028302 11 6 0.000220218 -0.000086480 0.000118123 12 1 0.000012475 -0.000005992 0.000004278 13 1 0.000007662 -0.000005884 0.000002431 14 6 0.000128647 -0.000087343 0.000091141 15 1 -0.000020266 -0.000012106 -0.000013090 16 1 0.000012910 -0.000006925 0.000008726 17 8 -0.001913869 0.000359242 -0.001406506 18 16 -0.001849576 0.000550949 -0.001656171 19 8 -0.000536334 0.000265243 0.000047815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913869 RMS 0.000537552 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706421 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32176 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565691 -2.100521 0.666984 2 6 0 1.380998 -1.519360 -0.234646 3 6 0 1.636106 -0.067313 -0.244075 4 6 0 0.969560 0.745358 0.808151 5 6 0 0.064996 0.036373 1.731060 6 6 0 -0.113722 -1.298683 1.676985 7 1 0 0.376945 -3.172426 0.666410 8 1 0 1.878994 -2.102783 -1.010222 9 1 0 -0.433158 0.649131 2.483440 10 1 0 -0.764876 -1.822204 2.375680 11 6 0 1.168305 2.067346 0.942239 12 1 0 0.682110 2.668628 1.696864 13 1 0 1.822090 2.643180 0.302880 14 6 0 2.431894 0.471773 -1.182578 15 1 0 2.651580 1.527414 -1.249348 16 1 0 2.914345 -0.108633 -1.955524 17 8 0 -1.205414 -0.745043 -1.516065 18 16 0 -1.749205 0.194262 -0.617140 19 8 0 -1.953069 1.588114 -0.582994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 2.471790 1.474316 0.000000 4 C 2.877857 2.526985 1.487245 0.000000 5 C 2.439112 2.831284 2.525925 1.473994 0.000000 6 C 1.457618 2.436641 2.875525 2.471129 1.348049 7 H 1.088397 2.133695 3.472204 3.964886 3.395171 8 H 2.130208 1.090826 2.188404 3.499351 3.921888 9 H 3.443516 3.921927 3.497783 2.187115 1.090736 10 H 2.183463 3.392682 3.963265 3.472433 2.135071 11 C 4.220192 3.780841 2.486554 1.343552 2.442209 12 H 4.880470 4.664592 3.487510 2.138084 2.703843 13 H 4.920753 4.220218 2.771376 2.140989 3.452901 14 C 3.676994 2.442861 1.343384 2.485210 3.779030 15 H 4.602735 3.453525 2.141242 2.770218 4.218585 16 H 4.044915 2.702355 2.136507 3.485597 4.661622 17 O 3.120871 2.988499 3.186144 3.514795 3.573286 18 S 3.503391 3.589007 3.415836 3.118789 2.971582 19 O 4.638170 4.570967 3.967050 3.344739 3.440252 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 3.440724 2.492265 0.000000 9 H 2.132226 4.308383 5.012460 0.000000 10 H 1.089151 2.459361 4.305009 2.495826 0.000000 11 C 3.676084 5.306369 4.659094 2.636535 4.573898 12 H 4.046393 5.939097 5.614909 2.437395 4.766774 13 H 4.601502 6.003489 4.924596 3.717152 5.561344 14 C 4.218030 4.574032 2.638891 4.656143 5.304985 15 H 4.919060 5.561708 3.719194 4.921453 6.002745 16 H 4.876529 4.764427 2.437659 5.611095 5.935682 17 O 3.419632 3.627568 3.407771 4.305363 4.062023 18 S 3.188526 4.183611 4.312164 3.398895 3.740590 19 O 4.101743 5.445431 5.337598 3.548921 4.668600 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080648 1.800942 0.000000 14 C 2.942339 4.022325 2.700639 0.000000 15 H 2.700868 3.723083 2.083842 1.080323 0.000000 16 H 4.022508 5.102547 3.723692 1.080313 1.801216 17 O 4.425757 5.053593 4.894323 3.849917 4.484596 18 S 3.801575 4.169939 4.426939 4.228277 4.641540 19 O 3.506989 3.648209 4.018677 4.564386 4.653011 16 17 18 19 16 H 0.000000 17 O 4.191724 0.000000 18 S 4.861246 1.409280 0.000000 19 O 5.334277 2.621685 1.409095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218996 0.9063614 0.8074765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8861062311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000010 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101864736382E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696389 -0.000158058 0.000514167 2 6 0.000768560 -0.000169722 0.000551304 3 6 0.000457497 -0.000124029 0.000302609 4 6 0.000406027 -0.000111137 0.000277879 5 6 0.000500496 -0.000126066 0.000357496 6 6 0.000535187 -0.000139886 0.000377120 7 1 0.000071236 -0.000012962 0.000053866 8 1 0.000083306 -0.000013463 0.000069563 9 1 0.000038639 -0.000010156 0.000027539 10 1 0.000042440 -0.000011197 0.000029455 11 6 0.000224769 -0.000082073 0.000125953 12 1 0.000014380 -0.000005902 0.000006400 13 1 0.000010037 -0.000005776 0.000004382 14 6 0.000139803 -0.000084813 0.000097005 15 1 -0.000014231 -0.000011296 -0.000009264 16 1 0.000013820 -0.000006914 0.000009367 17 8 -0.001741531 0.000342358 -0.001281222 18 16 -0.001748608 0.000497115 -0.001536746 19 8 -0.000498216 0.000233976 0.000023126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748608 RMS 0.000495737 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519193 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62686 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576360 -2.102869 0.674720 2 6 0 1.392326 -1.521949 -0.226353 3 6 0 1.642782 -0.069205 -0.239378 4 6 0 0.975639 0.743592 0.812334 5 6 0 0.072592 0.034388 1.736478 6 6 0 -0.105459 -1.300668 1.682906 7 1 0 0.389959 -3.175213 0.676171 8 1 0 1.894053 -2.106047 -0.998996 9 1 0 -0.426325 0.647288 2.488206 10 1 0 -0.756855 -1.824233 2.381299 11 6 0 1.171873 2.066161 0.944277 12 1 0 0.684935 2.667635 1.698267 13 1 0 1.824244 2.642298 0.303760 14 6 0 2.434275 0.470492 -1.181162 15 1 0 2.649864 1.526769 -1.251078 16 1 0 2.917028 -0.110002 -1.953843 17 8 0 -1.224934 -0.741377 -1.530777 18 16 0 -1.759328 0.197040 -0.625830 19 8 0 -1.958829 1.591042 -0.582817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.471562 1.474233 0.000000 4 C 2.877621 2.526891 1.487217 0.000000 5 C 2.439053 2.831358 2.525912 1.473942 0.000000 6 C 1.457684 2.436718 2.875417 2.470965 1.347942 7 H 1.088425 2.133676 3.472043 3.964669 3.395072 8 H 2.130176 1.090815 2.188351 3.499263 3.921989 9 H 3.443468 3.921978 3.497753 2.187082 1.090716 10 H 2.183463 3.392669 3.963120 3.472307 2.135006 11 C 4.219965 3.780676 2.486479 1.343542 2.442151 12 H 4.880281 4.664459 3.487439 2.138066 2.703778 13 H 4.920511 4.220015 2.771313 2.140995 3.452847 14 C 3.676729 2.442773 1.343389 2.485202 3.778935 15 H 4.602433 3.453425 2.141234 2.770210 4.218414 16 H 4.044699 2.702320 2.136530 3.485592 4.661559 17 O 3.156350 3.026692 3.216103 3.540879 3.600047 18 S 3.526536 3.612122 3.434324 3.138005 2.993808 19 O 4.653339 4.587811 3.980699 3.357934 3.453834 6 7 8 9 10 6 C 0.000000 7 H 2.184691 0.000000 8 H 3.440825 2.492308 0.000000 9 H 2.132134 4.308284 5.012543 0.000000 10 H 1.089123 2.459226 4.305011 2.495816 0.000000 11 C 3.675961 5.306154 4.658881 2.636504 4.573859 12 H 4.046281 5.938903 5.614733 2.437356 4.766778 13 H 4.601388 6.003274 4.924309 3.717113 5.561307 14 C 4.217836 4.573848 2.638859 4.656023 5.304734 15 H 4.918787 5.561483 3.719159 4.921247 6.002425 16 H 4.876377 4.764302 2.437705 5.610998 5.935441 17 O 3.448737 3.660883 3.445750 4.326476 4.086075 18 S 3.210712 4.205561 4.334819 3.417139 3.759431 19 O 4.114664 5.460682 5.355965 3.559554 4.679190 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 H 1.080640 1.800921 0.000000 14 C 2.942330 4.022280 2.700717 0.000000 15 H 2.700923 3.723057 2.084125 1.080318 0.000000 16 H 4.022481 5.102491 3.723722 1.080306 1.801187 17 O 4.444417 5.069091 4.910424 3.870487 4.498530 18 S 3.814549 4.180871 4.436824 4.239042 4.647589 19 O 3.515543 3.654022 4.025269 4.573074 4.657333 16 17 18 19 16 H 0.000000 17 O 4.211113 0.000000 18 S 4.870954 1.408947 0.000000 19 O 5.342961 2.622481 1.408861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201302 0.8975650 0.8012114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4083368200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104464277377E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646952 -0.000144960 0.000479617 2 6 0.000677210 -0.000148048 0.000485314 3 6 0.000409413 -0.000111051 0.000271085 4 6 0.000371074 -0.000100592 0.000253191 5 6 0.000459817 -0.000114099 0.000328024 6 6 0.000514428 -0.000130052 0.000365460 7 1 0.000066648 -0.000011483 0.000050388 8 1 0.000071727 -0.000011784 0.000058848 9 1 0.000034948 -0.000009142 0.000024750 10 1 0.000042351 -0.000010699 0.000030047 11 6 0.000224716 -0.000077121 0.000129613 12 1 0.000015681 -0.000005694 0.000007928 13 1 0.000011318 -0.000005561 0.000005522 14 6 0.000145684 -0.000081094 0.000100104 15 1 -0.000009381 -0.000010395 -0.000006143 16 1 0.000014077 -0.000006719 0.000009573 17 8 -0.001579682 0.000324225 -0.001165992 18 16 -0.001653275 0.000448767 -0.001428219 19 8 -0.000463707 0.000205504 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653275 RMS 0.000457352 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003362287 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93197 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587106 -2.105199 0.682549 2 6 0 1.403184 -1.524416 -0.218411 3 6 0 1.649309 -0.071041 -0.234799 4 6 0 0.981717 0.741863 0.816508 5 6 0 0.080243 0.032432 1.741938 6 6 0 -0.096830 -1.302687 1.689131 7 1 0 0.403110 -3.177980 0.686066 8 1 0 1.908079 -2.109074 -0.988547 9 1 0 -0.419495 0.645485 2.492967 10 1 0 -0.748180 -1.826331 2.387466 11 6 0 1.175720 2.064941 0.946527 12 1 0 0.688234 2.666569 1.700036 13 1 0 1.826737 2.641355 0.304896 14 6 0 2.436908 0.469163 -1.179558 15 1 0 2.648788 1.525992 -1.252332 16 1 0 2.919937 -0.111425 -1.951986 17 8 0 -1.244183 -0.737603 -1.545354 18 16 0 -1.769742 0.199756 -0.634631 19 8 0 -1.964673 1.593884 -0.582893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347228 0.000000 3 C 2.471356 1.474158 0.000000 4 C 2.877399 2.526798 1.487192 0.000000 5 C 2.438993 2.831417 2.525899 1.473895 0.000000 6 C 1.457739 2.436786 2.875319 2.470812 1.347845 7 H 1.088451 2.133659 3.471898 3.964463 3.394975 8 H 2.130152 1.090804 2.188305 3.499173 3.922064 9 H 3.443418 3.922015 3.497723 2.187051 1.090695 10 H 2.183460 3.392656 3.962987 3.472185 2.134945 11 C 4.219741 3.780515 2.486410 1.343532 2.442097 12 H 4.880090 4.664326 3.487371 2.138047 2.703717 13 H 4.920272 4.219821 2.771253 2.140999 3.452797 14 C 3.676486 2.442692 1.343392 2.485202 3.778855 15 H 4.602156 3.453332 2.141225 2.770214 4.218269 16 H 4.044503 2.702288 2.136553 3.485593 4.661506 17 O 3.191786 3.064051 3.245636 3.566769 3.626755 18 S 3.550002 3.635033 3.452985 3.157564 3.016376 19 O 4.668633 4.604248 3.994247 3.371272 3.467658 6 7 8 9 10 6 C 0.000000 7 H 2.184675 0.000000 8 H 3.440913 2.492352 0.000000 9 H 2.132050 4.308185 5.012598 0.000000 10 H 1.089097 2.459102 4.305011 2.495805 0.000000 11 C 3.675834 5.305938 4.658676 2.636482 4.573805 12 H 4.046163 5.938702 5.614558 2.437331 4.766759 13 H 4.601269 6.003054 4.924042 3.717082 5.561250 14 C 4.217660 4.573679 2.638835 4.655917 5.304502 15 H 4.918541 5.561277 3.719131 4.921068 6.002132 16 H 4.876240 4.764189 2.437760 5.610911 5.935219 17 O 3.478166 3.694355 3.482489 4.347537 4.110769 18 S 3.233549 4.227840 4.356871 3.435653 3.779112 19 O 4.128081 5.476070 5.373515 3.570427 4.690496 11 12 13 14 15 11 C 0.000000 12 H 1.080451 0.000000 13 H 1.080632 1.800899 0.000000 14 C 2.942336 4.022253 2.700802 0.000000 15 H 2.700995 3.723058 2.084409 1.080313 0.000000 16 H 4.022467 5.102451 3.723761 1.080298 1.801158 17 O 4.463143 5.084799 4.926594 3.891083 4.512754 18 S 3.828148 4.192551 4.447333 4.250345 4.654445 19 O 3.524640 3.660647 4.032388 4.582022 4.662271 16 17 18 19 16 H 0.000000 17 O 4.230526 0.000000 18 S 4.881122 1.408641 0.000000 19 O 5.351814 2.623217 1.408641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184069 0.8887815 0.7949228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9327483258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106852218014E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 0.000596408 -0.000131908 0.000443893 2 6 0.000595824 -0.000129461 0.000427336 3 6 0.000367571 -0.000099548 0.000244171 4 6 0.000341804 -0.000091214 0.000233319 5 6 0.000428264 -0.000104019 0.000306262 6 6 0.000492022 -0.000120207 0.000352927 7 1 0.000061559 -0.000010105 0.000046527 8 1 0.000061592 -0.000010378 0.000049664 9 1 0.000032591 -0.000008346 0.000023112 10 1 0.000041809 -0.000010090 0.000030217 11 6 0.000221030 -0.000071813 0.000130084 12 1 0.000016491 -0.000005404 0.000008980 13 1 0.000011731 -0.000005274 0.000006040 14 6 0.000147412 -0.000076670 0.000101135 15 1 -0.000005509 -0.000009460 -0.000003606 16 1 0.000013826 -0.000006418 0.000009455 17 8 -0.001429145 0.000305411 -0.001061151 18 16 -0.001562912 0.000405283 -0.001329439 19 8 -0.000432370 0.000179621 -0.000018926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562912 RMS 0.000422196 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231711 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23707 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597840 -2.107494 0.690411 2 6 0 1.413570 -1.526764 -0.210812 3 6 0 1.655705 -0.072826 -0.230315 4 6 0 0.987833 0.740164 0.820716 5 6 0 0.088043 0.030494 1.747532 6 6 0 -0.087862 -1.304726 1.695655 7 1 0 0.416230 -3.180695 0.695976 8 1 0 1.921094 -2.111882 -0.978854 9 1 0 -0.412467 0.643695 2.497893 10 1 0 -0.738897 -1.828481 2.394161 11 6 0 1.179805 2.063701 0.948958 12 1 0 0.691967 2.665449 1.702136 13 1 0 1.829455 2.640381 0.306195 14 6 0 2.439755 0.467799 -1.177786 15 1 0 2.648301 1.525106 -1.253137 16 1 0 2.922997 -0.112880 -1.950000 17 8 0 -1.263111 -0.733735 -1.559790 18 16 0 -1.780444 0.202403 -0.643558 19 8 0 -1.970609 1.596634 -0.583236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347170 0.000000 3 C 2.471171 1.474091 0.000000 4 C 2.877192 2.526710 1.487169 0.000000 5 C 2.438933 2.831464 2.525889 1.473852 0.000000 6 C 1.457786 2.436846 2.875233 2.470671 1.347757 7 H 1.088473 2.133645 3.471767 3.964269 3.394881 8 H 2.130133 1.090794 2.188262 3.499085 3.922121 9 H 3.443364 3.922039 3.497693 2.187023 1.090673 10 H 2.183456 3.392644 3.962867 3.472069 2.134888 11 C 4.219526 3.780364 2.486345 1.343521 2.442047 12 H 4.879902 4.664197 3.487307 2.138028 2.703659 13 H 4.920042 4.219639 2.771196 2.141001 3.452749 14 C 3.676268 2.442616 1.343396 2.485210 3.778792 15 H 4.601907 3.453247 2.141215 2.770226 4.218151 16 H 4.044330 2.702260 2.136574 3.485600 4.661465 17 O 3.227035 3.100525 3.274720 3.592483 3.653497 18 S 3.573700 3.657734 3.471835 3.177521 3.039426 19 O 4.683981 4.620280 4.007718 3.384819 3.481856 6 7 8 9 10 6 C 0.000000 7 H 2.184657 0.000000 8 H 3.440989 2.492396 0.000000 9 H 2.131971 4.308086 5.012633 0.000000 10 H 1.089071 2.458990 4.305009 2.495790 0.000000 11 C 3.675710 5.305727 4.658483 2.636465 4.573741 12 H 4.046044 5.938501 5.614389 2.437313 4.766726 13 H 4.601150 6.002838 4.923795 3.717057 5.561183 14 C 4.217506 4.573527 2.638814 4.655827 5.304294 15 H 4.918324 5.561093 3.719105 4.920916 6.001869 16 H 4.876122 4.764091 2.437815 5.610835 5.935022 17 O 3.507871 3.727772 3.517945 4.368718 4.136060 18 S 3.257021 4.250304 4.378325 3.454680 3.799610 19 O 4.141977 5.491472 5.390266 3.581795 4.702490 11 12 13 14 15 11 C 0.000000 12 H 1.080447 0.000000 13 H 1.080624 1.800878 0.000000 14 C 2.942348 4.022236 2.700884 0.000000 15 H 2.701071 3.723072 2.084673 1.080309 0.000000 16 H 4.022459 5.102422 3.723801 1.080290 1.801131 17 O 4.481886 5.100681 4.942724 3.911627 4.527200 18 S 3.842344 4.204961 4.458378 4.262149 4.662072 19 O 3.534244 3.668052 4.039924 4.591195 4.667785 16 17 18 19 16 H 0.000000 17 O 4.249849 0.000000 18 S 4.891682 1.408357 0.000000 19 O 5.360770 2.623896 1.408432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167187 0.8800201 0.7886202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4594251434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109047347864E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546119 -0.000119183 0.000408183 2 6 0.000523113 -0.000113429 0.000376274 3 6 0.000330952 -0.000089265 0.000221122 4 6 0.000317118 -0.000082803 0.000217320 5 6 0.000403913 -0.000095318 0.000290494 6 6 0.000469011 -0.000110661 0.000340115 7 1 0.000056222 -0.000008881 0.000042492 8 1 0.000052679 -0.000009191 0.000041777 9 1 0.000031231 -0.000007687 0.000022358 10 1 0.000040978 -0.000009416 0.000030090 11 6 0.000214640 -0.000066328 0.000128238 12 1 0.000016925 -0.000005062 0.000009669 13 1 0.000011483 -0.000004942 0.000006098 14 6 0.000146029 -0.000071897 0.000100702 15 1 -0.000002412 -0.000008524 -0.000001529 16 1 0.000013209 -0.000006053 0.000009110 17 8 -0.001290482 0.000286395 -0.000966687 18 16 -0.001476882 0.000366119 -0.001239503 19 8 -0.000403848 0.000156127 -0.000036323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476882 RMS 0.000390081 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003126077 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54218 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608481 -2.109739 0.698256 2 6 0 1.423471 -1.528998 -0.203554 3 6 0 1.661980 -0.074563 -0.225902 4 6 0 0.994023 0.738493 0.824993 5 6 0 0.096081 0.028566 1.753341 6 6 0 -0.078578 -1.306776 1.702475 7 1 0 0.429166 -3.183334 0.705795 8 1 0 1.933099 -2.114484 -0.969908 9 1 0 -0.405060 0.641894 2.503144 10 1 0 -0.729040 -1.830667 2.401374 11 6 0 1.184092 2.062457 0.951543 12 1 0 0.696096 2.664296 1.704540 13 1 0 1.832294 2.639404 0.307572 14 6 0 2.442780 0.466413 -1.175859 15 1 0 2.648365 1.524129 -1.253512 16 1 0 2.926134 -0.114349 -1.947928 17 8 0 -1.281675 -0.729787 -1.574086 18 16 0 -1.791423 0.204978 -0.652618 19 8 0 -1.976643 1.599285 -0.583854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471005 1.474030 0.000000 4 C 2.877000 2.526628 1.487147 0.000000 5 C 2.438873 2.831503 2.525882 1.473813 0.000000 6 C 1.457825 2.436900 2.875158 2.470541 1.347676 7 H 1.088493 2.133632 3.471649 3.964088 3.394790 8 H 2.130119 1.090785 2.188224 3.499001 3.922165 9 H 3.443308 3.922055 3.497665 2.186997 1.090651 10 H 2.183450 3.392633 3.962758 3.471959 2.134834 11 C 4.219325 3.780225 2.486284 1.343511 2.442000 12 H 4.879723 4.664077 3.487247 2.138009 2.703604 13 H 4.919828 4.219474 2.771140 2.141001 3.452703 14 C 3.676073 2.442546 1.343399 2.485222 3.778745 15 H 4.601686 3.453166 2.141204 2.770244 4.218060 16 H 4.044179 2.702233 2.136595 3.485611 4.661439 17 O 3.261977 3.136066 3.303335 3.618042 3.680364 18 S 3.597542 3.680201 3.490877 3.197919 3.063075 19 O 4.699311 4.635899 4.021128 3.398628 3.496545 6 7 8 9 10 6 C 0.000000 7 H 2.184638 0.000000 8 H 3.441056 2.492436 0.000000 9 H 2.131895 4.307989 5.012654 0.000000 10 H 1.089046 2.458889 4.305006 2.495772 0.000000 11 C 3.675591 5.305528 4.658307 2.636450 4.573674 12 H 4.045929 5.938310 5.614230 2.437298 4.766685 13 H 4.601035 6.002635 4.923572 3.717033 5.561112 14 C 4.217375 4.573392 2.638791 4.655754 5.304112 15 H 4.918140 5.560929 3.719077 4.920793 6.001642 16 H 4.876025 4.764007 2.437863 5.610775 5.934852 17 O 3.537826 3.760947 3.552069 4.390189 4.161925 18 S 3.281113 4.272816 4.399164 3.474439 3.820912 19 O 4.156338 5.506773 5.406218 3.593888 4.715153 11 12 13 14 15 11 C 0.000000 12 H 1.080442 0.000000 13 H 1.080617 1.800857 0.000000 14 C 2.942361 4.022224 2.700953 0.000000 15 H 2.701140 3.723091 2.084896 1.080304 0.000000 16 H 4.022453 5.102397 3.723831 1.080281 1.801105 17 O 4.500604 5.116714 4.958718 3.932053 4.541819 18 S 3.857104 4.218079 4.469868 4.274413 4.670434 19 O 3.544322 3.676211 4.047776 4.600561 4.673840 16 17 18 19 16 H 0.000000 17 O 4.268979 0.000000 18 S 4.902565 1.408095 0.000000 19 O 5.369773 2.624521 1.408235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150552 0.8712905 0.7823135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9884757388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111067397295E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497195 -0.000107001 0.000373431 2 6 0.000457941 -0.000099516 0.000331164 3 6 0.000298637 -0.000080020 0.000201286 4 6 0.000296002 -0.000075207 0.000204332 5 6 0.000385047 -0.000087615 0.000279174 6 6 0.000446255 -0.000101620 0.000327558 7 1 0.000050831 -0.000007827 0.000038446 8 1 0.000044784 -0.000008174 0.000034980 9 1 0.000030597 -0.000007110 0.000022236 10 1 0.000039992 -0.000008721 0.000029767 11 6 0.000206391 -0.000060820 0.000124820 12 1 0.000017075 -0.000004691 0.000010080 13 1 0.000010761 -0.000004598 0.000005855 14 6 0.000142474 -0.000067007 0.000099304 15 1 0.000000071 -0.000007610 0.000000179 16 1 0.000012344 -0.000005661 0.000008629 17 8 -0.001163971 0.000267607 -0.000882314 18 16 -0.001394592 0.000330772 -0.001157568 19 8 -0.000377834 0.000134819 -0.000051360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394592 RMS 0.000360818 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84728 # 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 0.618956 -2.111919 0.706039 2 6 0 1.432867 -1.531118 -0.196639 3 6 0 1.668137 -0.076252 -0.221546 4 6 0 1.000314 0.736847 0.829373 5 6 0 0.104430 0.026640 1.759437 6 6 0 -0.068992 -1.308827 1.709595 7 1 0 0.441785 -3.185874 0.715431 8 1 0 1.944081 -2.116887 -0.961707 9 1 0 -0.397117 0.640065 2.508857 10 1 0 -0.718628 -1.832877 2.409105 11 6 0 1.188545 2.061222 0.954260 12 1 0 0.700589 2.663126 1.707222 13 1 0 1.835158 2.638448 0.308956 14 6 0 2.445951 0.465015 -1.173788 15 1 0 2.648948 1.523076 -1.253469 16 1 0 2.929287 -0.115818 -1.945803 17 8 0 -1.299847 -0.725773 -1.588250 18 16 0 -1.802660 0.207474 -0.661817 19 8 0 -1.982775 1.601827 -0.584754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470857 1.473976 0.000000 4 C 2.876824 2.526553 1.487128 0.000000 5 C 2.438815 2.831535 2.525879 1.473778 0.000000 6 C 1.457859 2.436950 2.875094 2.470422 1.347602 7 H 1.088511 2.133620 3.471543 3.963922 3.394702 8 H 2.130108 1.090777 2.188190 3.498923 3.922200 9 H 3.443250 3.922064 3.497640 2.186972 1.090628 10 H 2.183443 3.392623 3.962663 3.471857 2.134782 11 C 4.219142 3.780102 2.486228 1.343502 2.441954 12 H 4.879558 4.663968 3.487189 2.137991 2.703551 13 H 4.919635 4.219329 2.771087 2.141001 3.452659 14 C 3.675902 2.442479 1.343403 2.485240 3.778718 15 H 4.601492 3.453091 2.141192 2.770267 4.217997 16 H 4.044048 2.702206 2.136616 3.485625 4.661429 17 O 3.296508 3.170628 3.331469 3.643473 3.707442 18 S 3.621441 3.702394 3.510096 3.218780 3.087420 19 O 4.714559 4.651085 4.034481 3.412736 3.511819 6 7 8 9 10 6 C 0.000000 7 H 2.184619 0.000000 8 H 3.441116 2.492473 0.000000 9 H 2.131822 4.307893 5.012665 0.000000 10 H 1.089022 2.458798 4.305003 2.495748 0.000000 11 C 3.675481 5.305347 4.658150 2.636434 4.573608 12 H 4.045821 5.938133 5.614088 2.437283 4.766639 13 H 4.600930 6.002452 4.923379 3.717009 5.561042 14 C 4.217269 4.573273 2.638763 4.655701 5.303960 15 H 4.917989 5.560786 3.719044 4.920703 6.001452 16 H 4.875949 4.763935 2.437899 5.610733 5.934711 17 O 3.568015 3.793721 3.584804 4.412110 4.188357 18 S 3.305808 4.295247 4.419350 3.495120 3.843009 19 O 4.171152 5.521871 5.421359 3.606900 4.728472 11 12 13 14 15 11 C 0.000000 12 H 1.080435 0.000000 13 H 1.080609 1.800835 0.000000 14 C 2.942369 4.022213 2.701001 0.000000 15 H 2.701193 3.723105 2.085061 1.080300 0.000000 16 H 4.022444 5.102374 3.723847 1.080272 1.801080 17 O 4.519269 5.132885 4.974498 3.952311 4.556575 18 S 3.872388 4.231882 4.481713 4.287090 4.679494 19 O 3.554839 3.685099 4.055850 4.610089 4.680410 16 17 18 19 16 H 0.000000 17 O 4.287827 0.000000 18 S 4.913701 1.407852 0.000000 19 O 5.378766 2.625094 1.408049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134063 0.8626035 0.7760135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5200643610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112929049137E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450460 -0.000095499 0.000340364 2 6 0.000399318 -0.000087364 0.000291175 3 6 0.000269858 -0.000071675 0.000184081 4 6 0.000277620 -0.000068294 0.000193643 5 6 0.000370236 -0.000080656 0.000271043 6 6 0.000424332 -0.000093211 0.000315560 7 1 0.000045560 -0.000006939 0.000034528 8 1 0.000037738 -0.000007284 0.000029109 9 1 0.000030458 -0.000006597 0.000022512 10 1 0.000038969 -0.000008029 0.000029328 11 6 0.000196952 -0.000055417 0.000120398 12 1 0.000017027 -0.000004310 0.000010283 13 1 0.000009709 -0.000004274 0.000005437 14 6 0.000137504 -0.000062164 0.000097324 15 1 0.000002080 -0.000006734 0.000001597 16 1 0.000011337 -0.000005257 0.000008083 17 8 -0.001049576 0.000249379 -0.000807486 18 16 -0.001315501 0.000298783 -0.001082866 19 8 -0.000354081 0.000115541 -0.000064112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315501 RMS 0.000334199 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003008255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15238 # 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 0.629201 -2.114024 0.713726 2 6 0 1.441731 -1.533122 -0.190075 3 6 0 1.674174 -0.077893 -0.217234 4 6 0 1.006721 0.735228 0.833879 5 6 0 0.113149 0.024716 1.765881 6 6 0 -0.059115 -1.310869 1.717020 7 1 0 0.453974 -3.188298 0.724812 8 1 0 1.954008 -2.119098 -0.954262 9 1 0 -0.388507 0.638196 2.515148 10 1 0 -0.707669 -1.835099 2.417361 11 6 0 1.193130 2.060009 0.957089 12 1 0 0.705417 2.661952 1.710166 13 1 0 1.837965 2.637533 0.310286 14 6 0 2.449244 0.463614 -1.171581 15 1 0 2.650029 1.521959 -1.253013 16 1 0 2.932404 -0.117275 -1.943652 17 8 0 -1.317605 -0.721708 -1.602297 18 16 0 -1.814124 0.209885 -0.671158 19 8 0 -1.989008 1.604252 -0.585935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347037 0.000000 3 C 2.470726 1.473927 0.000000 4 C 2.876664 2.526485 1.487111 0.000000 5 C 2.438759 2.831563 2.525880 1.473745 0.000000 6 C 1.457888 2.436995 2.875041 2.470315 1.347534 7 H 1.088527 2.133608 3.471449 3.963770 3.394619 8 H 2.130099 1.090769 2.188158 3.498854 3.922228 9 H 3.443192 3.922069 3.497620 2.186948 1.090605 10 H 2.183436 3.392614 3.962580 3.471761 2.134731 11 C 4.218981 3.779998 2.486174 1.343494 2.441910 12 H 4.879412 4.663875 3.487135 2.137973 2.703498 13 H 4.919469 4.219210 2.771036 2.141001 3.452617 14 C 3.675753 2.442415 1.343406 2.485260 3.778710 15 H 4.601324 3.453019 2.141181 2.770294 4.217963 16 H 4.043935 2.702178 2.136636 3.485641 4.661437 17 O 3.330550 3.204169 3.359113 3.668802 3.734813 18 S 3.645311 3.724259 3.529459 3.240106 3.112528 19 O 4.729663 4.665811 4.047771 3.427165 3.527752 6 7 8 9 10 6 C 0.000000 7 H 2.184600 0.000000 8 H 3.441169 2.492505 0.000000 9 H 2.131751 4.307799 5.012669 0.000000 10 H 1.088998 2.458717 4.305000 2.495719 0.000000 11 C 3.675382 5.305189 4.658018 2.636414 4.573543 12 H 4.045722 5.937977 5.613964 2.437264 4.766593 13 H 4.600836 6.002297 4.923219 3.716981 5.560976 14 C 4.217187 4.573168 2.638728 4.655672 5.303837 15 H 4.917872 5.560662 3.719004 4.920648 6.001301 16 H 4.875897 4.763874 2.437918 5.610712 5.934601 17 O 3.598441 3.825963 3.616089 4.434627 4.215367 18 S 3.331088 4.317481 4.438821 3.516871 3.865896 19 O 4.186409 5.536673 5.435658 3.620992 4.742442 11 12 13 14 15 11 C 0.000000 12 H 1.080428 0.000000 13 H 1.080602 1.800813 0.000000 14 C 2.942369 4.022200 2.701021 0.000000 15 H 2.701223 3.723108 2.085152 1.080296 0.000000 16 H 4.022429 5.102348 3.723842 1.080263 1.801056 17 O 4.537863 5.149193 4.990000 3.972362 4.571451 18 S 3.888152 4.246342 4.493825 4.300129 4.689217 19 O 3.565759 3.694690 4.064062 4.619752 4.687475 16 17 18 19 16 H 0.000000 17 O 4.306326 0.000000 18 S 4.925018 1.407628 0.000000 19 O 5.387703 2.625617 1.407873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117631 0.8539710 0.7697317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0544253016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114647854165E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-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 0.000406474 -0.000084747 0.000309460 2 6 0.000346438 -0.000076706 0.000255648 3 6 0.000243985 -0.000064122 0.000169029 4 6 0.000261295 -0.000061974 0.000184670 5 6 0.000358287 -0.000074269 0.000265034 6 6 0.000403631 -0.000085490 0.000304288 7 1 0.000040516 -0.000006186 0.000030828 8 1 0.000031403 -0.000006477 0.000024036 9 1 0.000030649 -0.000006144 0.000022990 10 1 0.000037976 -0.000007359 0.000028805 11 6 0.000186848 -0.000050222 0.000115399 12 1 0.000016850 -0.000003936 0.000010336 13 1 0.000008431 -0.000003996 0.000004944 14 6 0.000131702 -0.000057465 0.000095023 15 1 0.000003729 -0.000005912 0.000002791 16 1 0.000010257 -0.000004849 0.000007519 17 8 -0.000947001 0.000231995 -0.000741477 18 16 -0.001239085 0.000269731 -0.001014614 19 8 -0.000332386 0.000098128 -0.000074710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239085 RMS 0.000310000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012820 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45748 # 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 0.639162 -2.116044 0.721287 2 6 0 1.450030 -1.535010 -0.183869 3 6 0 1.680080 -0.079482 -0.212960 4 6 0 1.013252 0.733638 0.838529 5 6 0 0.122285 0.022791 1.772718 6 6 0 -0.048953 -1.312895 1.724759 7 1 0 0.465639 -3.190592 0.733879 8 1 0 1.962844 -2.121118 -0.947585 9 1 0 -0.379128 0.636279 2.522108 10 1 0 -0.696166 -1.837324 2.426156 11 6 0 1.197818 2.058829 0.960014 12 1 0 0.710554 2.660789 1.713356 13 1 0 1.840642 2.636678 0.311513 14 6 0 2.452634 0.462216 -1.169242 15 1 0 2.651595 1.520788 -1.252144 16 1 0 2.935441 -0.118710 -1.941493 17 8 0 -1.334941 -0.717605 -1.616249 18 16 0 -1.825777 0.212205 -0.680637 19 8 0 -1.995338 1.606550 -0.587396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347003 0.000000 3 C 2.470610 1.473883 0.000000 4 C 2.876522 2.526427 1.487095 0.000000 5 C 2.438706 2.831587 2.525887 1.473715 0.000000 6 C 1.457912 2.437036 2.874999 2.470218 1.347471 7 H 1.088540 2.133597 3.471365 3.963635 3.394541 8 H 2.130092 1.090762 2.188129 3.498794 3.922251 9 H 3.443132 3.922070 3.497607 2.186925 1.090582 10 H 2.183430 3.392607 3.962510 3.471673 2.134682 11 C 4.218845 3.779915 2.486125 1.343486 2.441866 12 H 4.879287 4.663799 3.487085 2.137958 2.703446 13 H 4.919333 4.219118 2.770988 2.141000 3.452575 14 C 3.675624 2.442353 1.343411 2.485283 3.778724 15 H 4.601181 3.452951 2.141170 2.770322 4.217961 16 H 4.043840 2.702146 2.136655 3.485660 4.661463 17 O 3.364044 3.236654 3.386262 3.694057 3.762551 18 S 3.669068 3.745725 3.548920 3.261877 3.138435 19 O 4.744570 4.680042 4.060985 3.441926 3.544398 6 7 8 9 10 6 C 0.000000 7 H 2.184581 0.000000 8 H 3.441217 2.492532 0.000000 9 H 2.131681 4.307707 5.012669 0.000000 10 H 1.088976 2.458644 4.304997 2.495683 0.000000 11 C 3.675295 5.305058 4.657913 2.636389 4.573484 12 H 4.045633 5.937846 5.613865 2.437238 4.766546 13 H 4.600756 6.002174 4.923097 3.716949 5.560917 14 C 4.217132 4.573076 2.638682 4.655668 5.303745 15 H 4.917791 5.560556 3.718953 4.920632 6.001192 16 H 4.875868 4.763821 2.437917 5.610714 5.934523 17 O 3.629114 3.857571 3.645868 4.457868 4.242976 18 S 3.356928 4.339409 4.457500 3.539804 3.889570 19 O 4.202098 5.551103 5.449078 3.636286 4.757059 11 12 13 14 15 11 C 0.000000 12 H 1.080419 0.000000 13 H 1.080595 1.800790 0.000000 14 C 2.942357 4.022181 2.701009 0.000000 15 H 2.701222 3.723095 2.085156 1.080292 0.000000 16 H 4.022406 5.102319 3.723812 1.080254 1.801034 17 O 4.556379 5.165644 5.005178 3.992183 4.586442 18 S 3.904342 4.261425 4.506113 4.313472 4.699560 19 O 3.577049 3.704961 4.072339 4.629525 4.695022 16 17 18 19 16 H 0.000000 17 O 4.324422 0.000000 18 S 4.936442 1.407422 0.000000 19 O 5.396543 2.626092 1.407708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101181 0.8454060 0.7634803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5918602298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000566 -0.000145 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116238102642E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365544 -0.000074750 0.000280978 2 6 0.000298653 -0.000067315 0.000224042 3 6 0.000220536 -0.000057293 0.000155751 4 6 0.000246481 -0.000056179 0.000176930 5 6 0.000348254 -0.000068345 0.000260298 6 6 0.000384321 -0.000078473 0.000293752 7 1 0.000035780 -0.000005536 0.000027410 8 1 0.000025668 -0.000005715 0.000019673 9 1 0.000031045 -0.000005760 0.000023503 10 1 0.000037066 -0.000006719 0.000028216 11 6 0.000176460 -0.000045313 0.000110130 12 1 0.000016585 -0.000003578 0.000010269 13 1 0.000007013 -0.000003785 0.000004457 14 6 0.000125488 -0.000052973 0.000092571 15 1 0.000005088 -0.000005161 0.000003796 16 1 0.000009167 -0.000004445 0.000006982 17 8 -0.000855694 0.000215642 -0.000683440 18 16 -0.001164880 0.000243236 -0.000952011 19 8 -0.000312576 0.000082463 -0.000083308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164880 RMS 0.000287977 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003069040 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76257 # 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 0.648794 -2.117971 0.728701 2 6 0 1.457735 -1.536778 -0.178032 3 6 0 1.685842 -0.081017 -0.208722 4 6 0 1.019909 0.732079 0.843332 5 6 0 0.131866 0.020868 1.779981 6 6 0 -0.038513 -1.314898 1.732817 7 1 0 0.476708 -3.192746 0.742590 8 1 0 1.970548 -2.122950 -0.941691 9 1 0 -0.368906 0.634312 2.529803 10 1 0 -0.684115 -1.839545 2.435502 11 6 0 1.202581 2.057690 0.963022 12 1 0 0.715978 2.659646 1.716781 13 1 0 1.843130 2.635894 0.312599 14 6 0 2.456103 0.460829 -1.166775 15 1 0 2.653635 1.519571 -1.250862 16 1 0 2.938364 -0.120116 -1.939340 17 8 0 -1.351859 -0.713477 -1.630129 18 16 0 -1.837571 0.214430 -0.690247 19 8 0 -2.001764 1.608710 -0.589131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346973 0.000000 3 C 2.470509 1.473844 0.000000 4 C 2.876396 2.526379 1.487081 0.000000 5 C 2.438654 2.831608 2.525899 1.473687 0.000000 6 C 1.457932 2.437075 2.874967 2.470133 1.347413 7 H 1.088553 2.133585 3.471290 3.963517 3.394467 8 H 2.130086 1.090756 2.188102 3.498744 3.922270 9 H 3.443072 3.922069 3.497600 2.186904 1.090559 10 H 2.183423 3.392602 3.962453 3.471592 2.134635 11 C 4.218736 3.779856 2.486080 1.343480 2.441823 12 H 4.879185 4.663743 3.487038 2.137943 2.703393 13 H 4.919229 4.219057 2.770942 2.141000 3.452535 14 C 3.675514 2.442292 1.343415 2.485309 3.778759 15 H 4.601062 3.452885 2.141159 2.770353 4.217990 16 H 4.043760 2.702110 2.136674 3.485681 4.661508 17 O 3.396955 3.268063 3.412922 3.719264 3.790720 18 S 3.692630 3.766714 3.568416 3.284055 3.165150 19 O 4.759233 4.693745 4.074105 3.457014 3.561786 6 7 8 9 10 6 C 0.000000 7 H 2.184563 0.000000 8 H 3.441260 2.492554 0.000000 9 H 2.131611 4.307617 5.012665 0.000000 10 H 1.088954 2.458579 4.304995 2.495640 0.000000 11 C 3.675221 5.304956 4.657838 2.636357 4.573429 12 H 4.045555 5.937743 5.613791 2.437202 4.766502 13 H 4.600691 6.002086 4.923015 3.716911 5.560866 14 C 4.217102 4.572996 2.638625 4.655691 5.303686 15 H 4.917745 5.560467 3.718891 4.920657 6.001126 16 H 4.875863 4.763775 2.437891 5.610743 5.934478 17 O 3.660054 3.888474 3.674092 4.481938 4.271214 18 S 3.383296 4.360935 4.475302 3.563986 3.914023 19 O 4.218209 5.565096 5.461579 3.652866 4.772323 11 12 13 14 15 11 C 0.000000 12 H 1.080410 0.000000 13 H 1.080589 1.800768 0.000000 14 C 2.942332 4.022154 2.700961 0.000000 15 H 2.701187 3.723062 2.085067 1.080289 0.000000 16 H 4.022373 5.102284 3.723756 1.080245 1.801012 17 O 4.574818 5.182250 5.020003 4.011766 4.601558 18 S 3.920896 4.277087 4.518490 4.327058 4.710479 19 O 3.588675 3.715887 4.080617 4.639384 4.703039 16 17 18 19 16 H 0.000000 17 O 4.342085 0.000000 18 S 4.947899 1.407233 0.000000 19 O 5.405254 2.626520 1.407552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084660 0.8369220 0.7572713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1327240209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117712697502E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327791 -0.000065483 0.000255011 2 6 0.000255452 -0.000059029 0.000195935 3 6 0.000199166 -0.000051133 0.000143936 4 6 0.000232778 -0.000050850 0.000170060 5 6 0.000339389 -0.000062828 0.000256173 6 6 0.000366403 -0.000072137 0.000283824 7 1 0.000031389 -0.000004949 0.000024303 8 1 0.000020449 -0.000004960 0.000015960 9 1 0.000031554 -0.000005456 0.000023923 10 1 0.000036259 -0.000006112 0.000027555 11 6 0.000166028 -0.000040737 0.000104774 12 1 0.000016268 -0.000003244 0.000010105 13 1 0.000005515 -0.000003659 0.000004031 14 6 0.000119132 -0.000048722 0.000090052 15 1 0.000006213 -0.000004500 0.000004649 16 1 0.000008099 -0.000004040 0.000006492 17 8 -0.000774937 0.000200464 -0.000632450 18 16 -0.001092440 0.000218950 -0.000894242 19 8 -0.000294507 0.000068424 -0.000090093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092440 RMS 0.000267875 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184466 at pt 143 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06767 # 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 0.658063 -2.119798 0.735955 2 6 0 1.464817 -1.538425 -0.172570 3 6 0 1.691448 -0.082495 -0.204518 4 6 0 1.026685 0.730556 0.848293 5 6 0 0.141911 0.018948 1.787691 6 6 0 -0.027800 -1.316872 1.741200 7 1 0 0.487125 -3.194753 0.750919 8 1 0 1.977082 -2.124593 -0.936592 9 1 0 -0.357791 0.632295 2.538274 10 1 0 -0.671512 -1.841756 2.445408 11 6 0 1.207391 2.056600 0.966101 12 1 0 0.721664 2.658532 1.720429 13 1 0 1.845380 2.635192 0.313518 14 6 0 2.459634 0.459458 -1.164182 15 1 0 2.656142 1.518315 -1.249165 16 1 0 2.941147 -0.121488 -1.937200 17 8 0 -1.368374 -0.709333 -1.643965 18 16 0 -1.849450 0.216553 -0.699973 19 8 0 -2.008286 1.610725 -0.591131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470420 1.473809 0.000000 4 C 2.876286 2.526340 1.487069 0.000000 5 C 2.438606 2.831627 2.525916 1.473662 0.000000 6 C 1.457950 2.437111 2.874947 2.470057 1.347360 7 H 1.088564 2.133574 3.471225 3.963415 3.394399 8 H 2.130081 1.090751 2.188078 3.498707 3.922287 9 H 3.443012 3.922066 3.497601 2.186885 1.090538 10 H 2.183417 3.392598 3.962409 3.471518 2.134589 11 C 4.218653 3.779820 2.486038 1.343475 2.441779 12 H 4.879106 4.663707 3.486994 2.137931 2.703339 13 H 4.919157 4.219027 2.770899 2.141001 3.452496 14 C 3.675424 2.442230 1.343420 2.485336 3.778815 15 H 4.600966 3.452821 2.141149 2.770384 4.218051 16 H 4.043696 2.702070 2.136693 3.485702 4.661573 17 O 3.429268 3.298388 3.439105 3.744454 3.819373 18 S 3.715918 3.787144 3.587877 3.306581 3.192653 19 O 4.773613 4.706887 4.087113 3.472418 3.579929 6 7 8 9 10 6 C 0.000000 7 H 2.184546 0.000000 8 H 3.441299 2.492570 0.000000 9 H 2.131543 4.307530 5.012660 0.000000 10 H 1.088934 2.458522 4.304994 2.495591 0.000000 11 C 3.675159 5.304884 4.657793 2.636318 4.573380 12 H 4.045487 5.937668 5.613744 2.437156 4.766458 13 H 4.600640 6.002036 4.922974 3.716867 5.560824 14 C 4.217099 4.572927 2.638555 4.655743 5.303659 15 H 4.917735 5.560395 3.718818 4.920724 6.001102 16 H 4.875882 4.763735 2.437842 5.610798 5.934466 17 O 3.691286 3.918630 3.700732 4.506925 4.300112 18 S 3.410151 4.381972 4.492138 3.589447 3.939237 19 O 4.234728 5.578602 5.473126 3.670782 4.788231 11 12 13 14 15 11 C 0.000000 12 H 1.080400 0.000000 13 H 1.080584 1.800744 0.000000 14 C 2.942291 4.022120 2.700875 0.000000 15 H 2.701117 3.723008 2.084881 1.080285 0.000000 16 H 4.022329 5.102241 3.723671 1.080236 1.800993 17 O 4.593190 5.199031 5.034461 4.031117 4.616818 18 S 3.937747 4.293278 4.530866 4.340817 4.721923 19 O 3.600605 3.727444 4.088847 4.649313 4.711522 16 17 18 19 16 H 0.000000 17 O 4.359303 0.000000 18 S 4.959317 1.407061 0.000000 19 O 5.413812 2.626902 1.407406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068035 0.8285323 0.7511163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6773985851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119083066298E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293189 -0.000056890 0.000231517 2 6 0.000216435 -0.000051703 0.000170983 3 6 0.000179591 -0.000045594 0.000133335 4 6 0.000219887 -0.000045963 0.000163788 5 6 0.000331125 -0.000057659 0.000252136 6 6 0.000349758 -0.000066449 0.000274310 7 1 0.000027359 -0.000004393 0.000021522 8 1 0.000015682 -0.000004184 0.000012852 9 1 0.000032111 -0.000005244 0.000024154 10 1 0.000035555 -0.000005538 0.000026801 11 6 0.000155698 -0.000036521 0.000099435 12 1 0.000015916 -0.000002942 0.000009861 13 1 0.000003979 -0.000003621 0.000003699 14 6 0.000112808 -0.000044731 0.000087512 15 1 0.000007135 -0.000003945 0.000005364 16 1 0.000007077 -0.000003637 0.000006060 17 8 -0.000703847 0.000186518 -0.000587593 18 16 -0.001021409 0.000196564 -0.000840476 19 8 -0.000278047 0.000055933 -0.000095261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021409 RMS 0.000249439 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365515 at pt 143 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37276 # 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 0.666942 -2.121522 0.743038 2 6 0 1.471252 -1.539947 -0.167487 3 6 0 1.696880 -0.083914 -0.200350 4 6 0 1.033568 0.729072 0.853412 5 6 0 0.152423 0.017035 1.795853 6 6 0 -0.016820 -1.318814 1.749909 7 1 0 0.496852 -3.196610 0.758851 8 1 0 1.982421 -2.126049 -0.932288 9 1 0 -0.345758 0.630228 2.547541 10 1 0 -0.658358 -1.843954 2.455878 11 6 0 1.212224 2.055564 0.969239 12 1 0 0.727589 2.657452 1.724290 13 1 0 1.847351 2.634579 0.314252 14 6 0 2.463212 0.458106 -1.161466 15 1 0 2.659105 1.517026 -1.247056 16 1 0 2.943773 -0.122821 -1.935078 17 8 0 -1.384512 -0.705182 -1.657787 18 16 0 -1.861352 0.218571 -0.709798 19 8 0 -2.014905 1.612586 -0.593385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470345 1.473778 0.000000 4 C 2.876192 2.526311 1.487058 0.000000 5 C 2.438560 2.831644 2.525938 1.473638 0.000000 6 C 1.457964 2.437144 2.874936 2.469992 1.347311 7 H 1.088574 2.133563 3.471168 3.963330 3.394336 8 H 2.130076 1.090747 2.188055 3.498680 3.922302 9 H 3.442953 3.922062 3.497610 2.186867 1.090517 10 H 2.183411 3.392596 3.962377 3.471451 2.134544 11 C 4.218596 3.779807 2.486000 1.343472 2.441735 12 H 4.879050 4.663691 3.486954 2.137920 2.703284 13 H 4.919118 4.219027 2.770859 2.141003 3.452457 14 C 3.675351 2.442170 1.343426 2.485364 3.778892 15 H 4.600893 3.452759 2.141139 2.770416 4.218142 16 H 4.043646 2.702025 2.136712 3.485725 4.661656 17 O 3.460989 3.327644 3.464834 3.769657 3.848557 18 S 3.738856 3.806933 3.607222 3.329385 3.220899 19 O 4.787682 4.719444 4.099993 3.488124 3.598826 6 7 8 9 10 6 C 0.000000 7 H 2.184530 0.000000 8 H 3.441334 2.492582 0.000000 9 H 2.131475 4.307447 5.012654 0.000000 10 H 1.088914 2.458473 4.304993 2.495536 0.000000 11 C 3.675109 5.304842 4.657779 2.636271 4.573337 12 H 4.045429 5.937622 5.613724 2.437099 4.766416 13 H 4.600604 6.002022 4.922975 3.716817 5.560791 14 C 4.217121 4.572869 2.638473 4.655821 5.303664 15 H 4.917760 5.560338 3.718733 4.920831 6.001122 16 H 4.875925 4.763701 2.437767 5.610880 5.934488 17 O 3.722837 3.948022 3.725782 4.532893 4.329705 18 S 3.437442 4.402444 4.507920 3.616179 3.965187 19 O 4.251644 5.591586 5.483691 3.690054 4.804778 11 12 13 14 15 11 C 0.000000 12 H 1.080390 0.000000 13 H 1.080580 1.800721 0.000000 14 C 2.942235 4.022076 2.700752 0.000000 15 H 2.701010 3.722932 2.084599 1.080283 0.000000 16 H 4.022274 5.102192 3.723558 1.080228 1.800974 17 O 4.611510 5.216007 5.048552 4.050253 4.632250 18 S 3.954818 4.309936 4.543154 4.354680 4.733832 19 O 3.612809 3.739604 4.096986 4.659300 4.720465 16 17 18 19 16 H 0.000000 17 O 4.376080 0.000000 18 S 4.970622 1.406905 0.000000 19 O 5.422202 2.627242 1.407270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051298 0.8202497 0.7450259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2262652585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120359132109E-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-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 0.000261601 -0.000048917 0.000210358 2 6 0.000181274 -0.000045222 0.000148892 3 6 0.000161622 -0.000040642 0.000123735 4 6 0.000207581 -0.000041473 0.000157899 5 6 0.000323036 -0.000052813 0.000247807 6 6 0.000334191 -0.000061363 0.000264984 7 1 0.000023690 -0.000003841 0.000019061 8 1 0.000011324 -0.000003366 0.000010320 9 1 0.000032662 -0.000005129 0.000024134 10 1 0.000034939 -0.000004993 0.000025934 11 6 0.000145558 -0.000032678 0.000094170 12 1 0.000015536 -0.000002672 0.000009537 13 1 0.000002434 -0.000003676 0.000003480 14 6 0.000106598 -0.000041007 0.000084954 15 1 0.000007879 -0.000003514 0.000005959 16 1 0.000006115 -0.000003233 0.000005690 17 8 -0.000641489 0.000173815 -0.000547954 18 16 -0.000951471 0.000175820 -0.000789958 19 8 -0.000263078 0.000044904 -0.000099002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951471 RMS 0.000232423 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635015 at pt 191 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67785 # 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 0.675414 -2.123139 0.749949 2 6 0 1.477026 -1.541344 -0.162782 3 6 0 1.702127 -0.085271 -0.196219 4 6 0 1.040546 0.727629 0.858683 5 6 0 0.163398 0.015131 1.804464 6 6 0 -0.005584 -1.320720 1.758939 7 1 0 0.505868 -3.198313 0.766382 8 1 0 1.986550 -2.127319 -0.928774 9 1 0 -0.332800 0.628116 2.557604 10 1 0 -0.644655 -1.846134 2.466910 11 6 0 1.217055 2.054587 0.972429 12 1 0 0.733727 2.656413 1.728350 13 1 0 1.849010 2.634058 0.314789 14 6 0 2.466825 0.456776 -1.158628 15 1 0 2.662514 1.515705 -1.244540 16 1 0 2.946228 -0.124115 -1.932975 17 8 0 -1.400310 -0.701030 -1.671628 18 16 0 -1.873213 0.220481 -0.719700 19 8 0 -2.021626 1.614287 -0.595881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.470280 1.473750 0.000000 4 C 2.876113 2.526291 1.487049 0.000000 5 C 2.438516 2.831659 2.525966 1.473617 0.000000 6 C 1.457977 2.437175 2.874936 2.469936 1.347265 7 H 1.088584 2.133551 3.471120 3.963259 3.394278 8 H 2.130072 1.090745 2.188035 3.498665 3.922316 9 H 3.442894 3.922057 3.497627 2.186851 1.090497 10 H 2.183407 3.392596 3.962358 3.471391 2.134500 11 C 4.218562 3.779816 2.485965 1.343469 2.441691 12 H 4.879015 4.663694 3.486918 2.137912 2.703228 13 H 4.919108 4.219055 2.770822 2.141005 3.452420 14 C 3.675294 2.442109 1.343432 2.485393 3.778987 15 H 4.600842 3.452699 2.141131 2.770449 4.218261 16 H 4.043610 2.701976 2.136730 3.485749 4.661758 17 O 3.492143 3.355861 3.490144 3.794907 3.878309 18 S 3.761373 3.826002 3.626372 3.352385 3.249824 19 O 4.801421 4.731400 4.112732 3.504114 3.618465 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 3.441366 2.492589 0.000000 9 H 2.131408 4.307366 5.012648 0.000000 10 H 1.088896 2.458432 4.304994 2.495475 0.000000 11 C 3.675070 5.304828 4.657793 2.636218 4.573298 12 H 4.045380 5.937602 5.613730 2.437033 4.766376 13 H 4.600582 6.002043 4.923015 3.716762 5.560765 14 C 4.217167 4.572821 2.638379 4.655925 5.303700 15 H 4.917818 5.560297 3.718637 4.920977 6.001182 16 H 4.875991 4.763673 2.437669 5.610987 5.934541 17 O 3.754739 3.976661 3.749260 4.559891 4.360019 18 S 3.465111 4.422287 4.522571 3.644141 3.991834 19 O 4.268942 5.604026 5.493260 3.710678 4.821955 11 12 13 14 15 11 C 0.000000 12 H 1.080379 0.000000 13 H 1.080576 1.800698 0.000000 14 C 2.942164 4.022024 2.700595 0.000000 15 H 2.700869 3.722836 2.084228 1.080280 0.000000 16 H 4.022207 5.102137 3.723419 1.080219 1.800957 17 O 4.629801 5.233201 5.062286 4.069204 4.647887 18 S 3.972027 4.326992 4.555268 4.368573 4.746144 19 O 3.625260 3.752339 4.105006 4.669337 4.729867 16 17 18 19 16 H 0.000000 17 O 4.392440 0.000000 18 S 4.981746 1.406764 0.000000 19 O 5.430417 2.627538 1.407144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034464 0.8120855 0.7390096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7796776695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000561 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121549355714E-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=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232849 -0.000041501 0.000191363 2 6 0.000149690 -0.000039484 0.000129411 3 6 0.000145106 -0.000036235 0.000114994 4 6 0.000195703 -0.000037358 0.000152209 5 6 0.000314797 -0.000048262 0.000242928 6 6 0.000319483 -0.000056836 0.000255613 7 1 0.000020362 -0.000003275 0.000016901 8 1 0.000007336 -0.000002488 0.000008322 9 1 0.000033171 -0.000005111 0.000023821 10 1 0.000034394 -0.000004476 0.000024934 11 6 0.000135635 -0.000029202 0.000088984 12 1 0.000015134 -0.000002437 0.000009145 13 1 0.000000907 -0.000003817 0.000003385 14 6 0.000100542 -0.000037555 0.000082355 15 1 0.000008457 -0.000003212 0.000006440 16 1 0.000005220 -0.000002831 0.000005384 17 8 -0.000586909 0.000162346 -0.000512656 18 16 -0.000882385 0.000156465 -0.000742042 19 8 -0.000249492 0.000035268 -0.000101493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882385 RMS 0.000216605 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032794 at pt 191 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98295 # 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 0.683468 -2.124649 0.756688 2 6 0 1.482131 -1.542616 -0.158448 3 6 0 1.707178 -0.086565 -0.192127 4 6 0 1.047602 0.726231 0.864098 5 6 0 0.174824 0.013239 1.813512 6 6 0 0.005899 -1.322587 1.768282 7 1 0 0.514162 -3.199863 0.773518 8 1 0 1.989466 -2.128405 -0.926032 9 1 0 -0.318927 0.625962 2.568445 10 1 0 -0.630412 -1.848296 2.478491 11 6 0 1.221862 2.053670 0.975660 12 1 0 0.740052 2.655417 1.732597 13 1 0 1.850334 2.633631 0.315125 14 6 0 2.470463 0.455468 -1.155674 15 1 0 2.666354 1.514355 -1.241625 16 1 0 2.948506 -0.125369 -1.930890 17 8 0 -1.415815 -0.696879 -1.685519 18 16 0 -1.884963 0.222282 -0.729655 19 8 0 -2.028456 1.615825 -0.598609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470226 1.473725 0.000000 4 C 2.876047 2.526279 1.487041 0.000000 5 C 2.438475 2.831672 2.525997 1.473597 0.000000 6 C 1.457987 2.437204 2.874944 2.469888 1.347224 7 H 1.088593 2.133540 3.471078 3.963203 3.394225 8 H 2.130068 1.090744 2.188016 3.498660 3.922329 9 H 3.442836 3.922052 3.497650 2.186837 1.090479 10 H 2.183404 3.392598 3.962350 3.471337 2.134458 11 C 4.218550 3.779843 2.485934 1.343468 2.441647 12 H 4.878999 4.663713 3.486885 2.137905 2.703172 13 H 4.919124 4.219109 2.770788 2.141010 3.452383 14 C 3.675253 2.442049 1.343438 2.485422 3.779099 15 H 4.600809 3.452641 2.141124 2.770481 4.218405 16 H 4.043587 2.701924 2.136749 3.485773 4.661874 17 O 3.522768 3.383092 3.515080 3.820238 3.908660 18 S 3.783403 3.844277 3.645243 3.375493 3.279348 19 O 4.814821 4.742754 4.125326 3.520373 3.638826 6 7 8 9 10 6 C 0.000000 7 H 2.184503 0.000000 8 H 3.441396 2.492592 0.000000 9 H 2.131341 4.307289 5.012643 0.000000 10 H 1.088879 2.458397 4.304996 2.495409 0.000000 11 C 3.675040 5.304838 4.657832 2.636160 4.573265 12 H 4.045339 5.937606 5.613760 2.436959 4.766336 13 H 4.600572 6.002094 4.923090 3.716702 5.560747 14 C 4.217235 4.572783 2.638276 4.656053 5.303763 15 H 4.917906 5.560269 3.718532 4.921157 6.001279 16 H 4.876078 4.763651 2.437551 5.611117 5.934624 17 O 3.787021 4.004574 3.771210 4.587950 4.391082 18 S 3.493089 4.441442 4.536022 3.673267 4.019128 19 O 4.286611 5.615914 5.501833 3.732633 4.839752 11 12 13 14 15 11 C 0.000000 12 H 1.080367 0.000000 13 H 1.080573 1.800674 0.000000 14 C 2.942080 4.021965 2.700407 0.000000 15 H 2.700699 3.722722 2.083780 1.080279 0.000000 16 H 4.022132 5.102075 3.723257 1.080212 1.800942 17 O 4.648089 5.250635 5.075687 4.088006 4.663765 18 S 3.989291 4.344368 4.567123 4.382420 4.758787 19 O 3.637938 3.765622 4.112888 4.679425 4.739726 16 17 18 19 16 H 0.000000 17 O 4.408415 0.000000 18 S 4.992620 1.406639 0.000000 19 O 5.438463 2.627794 1.407027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017568 0.8040495 0.7330750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3379442818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122660845896E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206707 -0.000034597 0.000174307 2 6 0.000121438 -0.000034403 0.000112309 3 6 0.000129917 -0.000032336 0.000106951 4 6 0.000184147 -0.000033593 0.000146626 5 6 0.000306195 -0.000043981 0.000237306 6 6 0.000305421 -0.000052818 0.000246031 7 1 0.000017360 -0.000002686 0.000015024 8 1 0.000003698 -0.000001548 0.000006828 9 1 0.000033607 -0.000005188 0.000023206 10 1 0.000033889 -0.000003980 0.000023785 11 6 0.000125944 -0.000026079 0.000083872 12 1 0.000014705 -0.000002233 0.000008684 13 1 -0.000000586 -0.000004039 0.000003408 14 6 0.000094648 -0.000034370 0.000079708 15 1 0.000008884 -0.000003045 0.000006819 16 1 0.000004394 -0.000002431 0.000005133 17 8 -0.000539140 0.000152055 -0.000480920 18 16 -0.000814069 0.000138299 -0.000696170 19 8 -0.000237161 0.000026973 -0.000102908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814069 RMS 0.000201794 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 18 Maximum DWI gradient std dev = 0.004660873 at pt 25 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28804 # 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 0.691099 -2.126050 0.763258 2 6 0 1.486566 -1.543765 -0.154475 3 6 0 1.712023 -0.087798 -0.188076 4 6 0 1.054721 0.724878 0.869648 5 6 0 0.186683 0.011361 1.822979 6 6 0 0.017617 -1.324414 1.777926 7 1 0 0.521734 -3.201261 0.780272 8 1 0 1.991180 -2.129310 -0.924035 9 1 0 -0.304158 0.623769 2.580037 10 1 0 -0.615640 -1.850438 2.490603 11 6 0 1.226622 2.052814 0.978924 12 1 0 0.746535 2.654467 1.737014 13 1 0 1.851300 2.633296 0.315259 14 6 0 2.474115 0.454183 -1.152605 15 1 0 2.670610 1.512975 -1.238324 16 1 0 2.950604 -0.126585 -1.928819 17 8 0 -1.431079 -0.692728 -1.699496 18 16 0 -1.896534 0.223973 -0.739634 19 8 0 -2.035408 1.617197 -0.601558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470181 1.473703 0.000000 4 C 2.875993 2.526274 1.487034 0.000000 5 C 2.438436 2.831684 2.526031 1.473579 0.000000 6 C 1.457995 2.437231 2.874960 2.469849 1.347185 7 H 1.088601 2.133529 3.471043 3.963160 3.394177 8 H 2.130065 1.090744 2.187999 3.498664 3.922342 9 H 3.442780 3.922047 3.497680 2.186825 1.090462 10 H 2.183403 3.392603 3.962352 3.471290 2.134418 11 C 4.218555 3.779887 2.485905 1.343468 2.441604 12 H 4.878998 4.663746 3.486854 2.137900 2.703116 13 H 4.919161 4.219184 2.770757 2.141015 3.452349 14 C 3.675225 2.441989 1.343445 2.485451 3.779224 15 H 4.600794 3.452586 2.141118 2.770514 4.218568 16 H 4.043575 2.701870 2.136767 3.485798 4.662003 17 O 3.552915 3.409399 3.539692 3.845687 3.939635 18 S 3.804884 3.861693 3.663756 3.398618 3.309378 19 O 4.827884 4.753510 4.137779 3.536888 3.659887 6 7 8 9 10 6 C 0.000000 7 H 2.184491 0.000000 8 H 3.441424 2.492591 0.000000 9 H 2.131277 4.307216 5.012638 0.000000 10 H 1.088863 2.458368 4.305000 2.495339 0.000000 11 C 3.675020 5.304869 4.657893 2.636100 4.573235 12 H 4.045305 5.937630 5.613809 2.436879 4.766297 13 H 4.600572 6.002170 4.923194 3.716641 5.560736 14 C 4.217322 4.572754 2.638164 4.656198 5.303850 15 H 4.918020 5.560254 3.718420 4.921364 6.001407 16 H 4.876184 4.763635 2.437416 5.611265 5.934733 17 O 3.819713 4.031806 3.791696 4.617090 4.422913 18 S 3.521305 4.459861 4.548216 3.703474 4.047011 19 O 4.304641 5.627252 5.509421 3.755885 4.858157 11 12 13 14 15 11 C 0.000000 12 H 1.080356 0.000000 13 H 1.080571 1.800650 0.000000 14 C 2.941986 4.021900 2.700196 0.000000 15 H 2.700504 3.722594 2.083268 1.080278 0.000000 16 H 4.022048 5.102010 3.723077 1.080204 1.800927 17 O 4.666402 5.268332 5.088780 4.106705 4.679921 18 S 4.006521 4.361984 4.578635 4.396148 4.771690 19 O 3.650825 3.779425 4.120620 4.689568 4.750047 16 17 18 19 16 H 0.000000 17 O 4.424053 0.000000 18 S 5.003179 1.406529 0.000000 19 O 5.446348 2.628010 1.406920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000663 0.7961501 0.7272285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9013233266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123699526706E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182973 -0.000028162 0.000158989 2 6 0.000096280 -0.000029908 0.000097362 3 6 0.000115950 -0.000028908 0.000099513 4 6 0.000172844 -0.000030146 0.000141055 5 6 0.000297103 -0.000039955 0.000230875 6 6 0.000291807 -0.000049255 0.000236087 7 1 0.000014655 -0.000002069 0.000013402 8 1 0.000000389 -0.000000548 0.000005791 9 1 0.000033946 -0.000005348 0.000022284 10 1 0.000033404 -0.000003507 0.000022481 11 6 0.000116480 -0.000023299 0.000078824 12 1 0.000014253 -0.000002061 0.000008164 13 1 -0.000002031 -0.000004334 0.000003542 14 6 0.000088924 -0.000031447 0.000076988 15 1 0.000009164 -0.000003005 0.000007101 16 1 0.000003637 -0.000002035 0.000004933 17 8 -0.000497285 0.000142871 -0.000452032 18 16 -0.000746523 0.000121175 -0.000651969 19 8 -0.000225970 0.000019940 -0.000103391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746523 RMS 0.000187839 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553055 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59314 # 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 0.698308 -2.127345 0.769665 2 6 0 1.490337 -1.544790 -0.150846 3 6 0 1.716659 -0.088969 -0.184064 4 6 0 1.061884 0.723572 0.875323 5 6 0 0.198956 0.009498 1.832840 6 6 0 0.029557 -1.326202 1.787856 7 1 0 0.528591 -3.202509 0.786659 8 1 0 1.991712 -2.130037 -0.922749 9 1 0 -0.288522 0.621540 2.592343 10 1 0 -0.600357 -1.852561 2.503221 11 6 0 1.231315 2.052020 0.982212 12 1 0 0.753148 2.653564 1.741585 13 1 0 1.851892 2.633053 0.315192 14 6 0 2.477773 0.452917 -1.149427 15 1 0 2.675264 1.511564 -1.234652 16 1 0 2.952521 -0.127767 -1.926761 17 8 0 -1.446158 -0.688576 -1.713589 18 16 0 -1.907857 0.225554 -0.749610 19 8 0 -2.042499 1.618402 -0.604719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470144 1.473683 0.000000 4 C 2.875948 2.526274 1.487028 0.000000 5 C 2.438399 2.831694 2.526068 1.473562 0.000000 6 C 1.458002 2.437258 2.874983 2.469816 1.347151 7 H 1.088610 2.133519 3.471014 3.963127 3.394134 8 H 2.130062 1.090745 2.187983 3.498675 3.922353 9 H 3.442725 3.922042 3.497714 2.186816 1.090447 10 H 2.183404 3.392609 3.962362 3.471247 2.134379 11 C 4.218573 3.779942 2.485879 1.343468 2.441562 12 H 4.879009 4.663789 3.486827 2.137896 2.703061 13 H 4.919216 4.219276 2.770730 2.141022 3.452317 14 C 3.675209 2.441932 1.343452 2.485479 3.779358 15 H 4.600793 3.452534 2.141113 2.770545 4.218745 16 H 4.043575 2.701816 2.136786 3.485823 4.662141 17 O 3.582644 3.434861 3.564040 3.871292 3.971255 18 S 3.825758 3.878190 3.681831 3.421665 3.339819 19 O 4.840617 4.763687 4.150100 3.553651 3.681628 6 7 8 9 10 6 C 0.000000 7 H 2.184481 0.000000 8 H 3.441450 2.492588 0.000000 9 H 2.131213 4.307147 5.012635 0.000000 10 H 1.088849 2.458346 4.305006 2.495267 0.000000 11 C 3.675006 5.304916 4.657970 2.636038 4.573209 12 H 4.045277 5.937668 5.613872 2.436799 4.766259 13 H 4.600581 6.002265 4.923319 3.716581 5.560730 14 C 4.217423 4.572732 2.638047 4.656358 5.303956 15 H 4.918154 5.560251 3.718304 4.921592 6.001560 16 H 4.876304 4.763625 2.437269 5.611428 5.934862 17 O 3.852845 4.058414 3.810798 4.647319 4.455527 18 S 3.549683 4.477501 4.559103 3.734662 4.075417 19 O 4.323022 5.638050 5.516048 3.780393 4.877155 11 12 13 14 15 11 C 0.000000 12 H 1.080345 0.000000 13 H 1.080570 1.800627 0.000000 14 C 2.941883 4.021832 2.699968 0.000000 15 H 2.700291 3.722457 2.082713 1.080277 0.000000 16 H 4.021958 5.101941 3.722883 1.080198 1.800914 17 O 4.684770 5.286310 5.101598 4.125351 4.696394 18 S 4.023629 4.379752 4.589724 4.409682 4.784777 19 O 3.663909 3.793724 4.128199 4.699778 4.760832 16 17 18 19 16 H 0.000000 17 O 4.439406 0.000000 18 S 5.013362 1.406433 0.000000 19 O 5.454093 2.628186 1.406822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983817 0.7883937 0.7214748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4700233643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124670342024E-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 0.000161415 -0.000022158 0.000145207 2 6 0.000073988 -0.000025922 0.000084362 3 6 0.000103121 -0.000025914 0.000092591 4 6 0.000161756 -0.000026990 0.000135451 5 6 0.000287466 -0.000036168 0.000223607 6 6 0.000278511 -0.000046114 0.000225712 7 1 0.000012229 -0.000001427 0.000012010 8 1 -0.000002598 0.000000501 0.000005172 9 1 0.000034179 -0.000005585 0.000021080 10 1 0.000032915 -0.000003053 0.000021029 11 6 0.000107244 -0.000020844 0.000073823 12 1 0.000013773 -0.000001916 0.000007587 13 1 -0.000003420 -0.000004693 0.000003782 14 6 0.000083351 -0.000028770 0.000074186 15 1 0.000009313 -0.000003088 0.000007294 16 1 0.000002949 -0.000001648 0.000004774 17 8 -0.000460509 0.000134745 -0.000425350 18 16 -0.000679894 0.000104961 -0.000609237 19 8 -0.000215789 0.000014083 -0.000103080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679894 RMS 0.000174629 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006748502 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89823 # 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 0.705098 -2.128533 0.775916 2 6 0 1.493454 -1.545696 -0.147546 3 6 0 1.721080 -0.090080 -0.180093 4 6 0 1.069078 0.722312 0.881110 5 6 0 0.211620 0.007652 1.843071 6 6 0 0.041704 -1.327950 1.798053 7 1 0 0.534745 -3.203608 0.792699 8 1 0 1.991088 -2.130589 -0.922136 9 1 0 -0.272049 0.619276 2.605320 10 1 0 -0.584581 -1.854666 2.516315 11 6 0 1.235919 2.051287 0.985516 12 1 0 0.759859 2.652709 1.746292 13 1 0 1.852094 2.632897 0.314928 14 6 0 2.481430 0.451669 -1.146144 15 1 0 2.680297 1.510118 -1.230626 16 1 0 2.954261 -0.128918 -1.924710 17 8 0 -1.461110 -0.684418 -1.727827 18 16 0 -1.918863 0.227025 -0.759553 19 8 0 -2.049747 1.619442 -0.608084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470114 1.473665 0.000000 4 C 2.875911 2.526279 1.487023 0.000000 5 C 2.438365 2.831703 2.526105 1.473547 0.000000 6 C 1.458008 2.437283 2.875010 2.469788 1.347119 7 H 1.088618 2.133508 3.470990 3.963102 3.394095 8 H 2.130060 1.090747 2.187969 3.498692 3.922365 9 H 3.442672 3.922037 3.497752 2.186810 1.090433 10 H 2.183406 3.392617 3.962379 3.471210 2.134343 11 C 4.218601 3.780005 2.485855 1.343469 2.441523 12 H 4.879027 4.663838 3.486803 2.137893 2.703009 13 H 4.919281 4.219377 2.770706 2.141030 3.452287 14 C 3.675202 2.441876 1.343458 2.485507 3.779496 15 H 4.600804 3.452485 2.141110 2.770576 4.218931 16 H 4.043584 2.701763 2.136805 3.485847 4.662285 17 O 3.612016 3.459557 3.588182 3.897088 4.003536 18 S 3.845971 3.893713 3.699394 3.444543 3.370568 19 O 4.853035 4.773308 4.162305 3.570660 3.704026 6 7 8 9 10 6 C 0.000000 7 H 2.184473 0.000000 8 H 3.441476 2.492582 0.000000 9 H 2.131152 4.307082 5.012633 0.000000 10 H 1.088836 2.458330 4.305015 2.495192 0.000000 11 C 3.674997 5.304973 4.658057 2.635979 4.573186 12 H 4.045253 5.937716 5.613944 2.436722 4.766223 13 H 4.600595 6.002372 4.923459 3.716523 5.560729 14 C 4.217535 4.572718 2.637929 4.656525 5.304075 15 H 4.918302 5.560256 3.718188 4.921831 6.001730 16 H 4.876436 4.763621 2.437117 5.611599 5.935007 17 O 3.886439 4.084459 3.828606 4.678638 4.488934 18 S 3.578144 4.494322 4.568643 3.766726 4.104273 19 O 4.341749 5.648328 5.521750 3.806115 4.896734 11 12 13 14 15 11 C 0.000000 12 H 1.080334 0.000000 13 H 1.080569 1.800603 0.000000 14 C 2.941777 4.021762 2.699732 0.000000 15 H 2.700069 3.722316 2.082136 1.080278 0.000000 16 H 4.021866 5.101872 3.722684 1.080192 1.800902 17 O 4.703220 5.304585 5.114171 4.143992 4.713221 18 S 4.040525 4.397584 4.600309 4.422951 4.797969 19 O 3.677180 3.808492 4.135626 4.710072 4.772089 16 17 18 19 16 H 0.000000 17 O 4.454530 0.000000 18 S 5.023109 1.406351 0.000000 19 O 5.461718 2.628325 1.406734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967107 0.7807857 0.7158179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0442193349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125577475561E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-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 0.000141851 -0.000016565 0.000132786 2 6 0.000054343 -0.000022405 0.000073116 3 6 0.000091351 -0.000023304 0.000086113 4 6 0.000150885 -0.000024095 0.000129812 5 6 0.000277294 -0.000032605 0.000215549 6 6 0.000265437 -0.000043348 0.000214891 7 1 0.000010055 -0.000000763 0.000010822 8 1 -0.000005279 0.000001593 0.000004906 9 1 0.000034298 -0.000005887 0.000019612 10 1 0.000032410 -0.000002623 0.000019437 11 6 0.000098232 -0.000018700 0.000068865 12 1 0.000013267 -0.000001795 0.000006961 13 1 -0.000004747 -0.000005109 0.000004111 14 6 0.000077936 -0.000026338 0.000071303 15 1 0.000009339 -0.000003280 0.000007404 16 1 0.000002323 -0.000001269 0.000004649 17 8 -0.000428061 0.000127617 -0.000400333 18 16 -0.000614446 0.000089564 -0.000567903 19 8 -0.000206490 0.000009313 -0.000102102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614446 RMS 0.000162094 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008282107 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20333 # 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 0.711473 -2.129617 0.782019 2 6 0 1.495929 -1.546483 -0.144556 3 6 0 1.725284 -0.091134 -0.176161 4 6 0 1.076286 0.721098 0.886998 5 6 0 0.224654 0.005820 1.853643 6 6 0 0.054044 -1.329659 1.808498 7 1 0 0.540209 -3.204562 0.798412 8 1 0 1.989341 -2.130968 -0.922153 9 1 0 -0.254772 0.616979 2.618924 10 1 0 -0.568333 -1.856754 2.529854 11 6 0 1.240413 2.050612 0.988825 12 1 0 0.766637 2.651901 1.751116 13 1 0 1.851889 2.632825 0.314470 14 6 0 2.485079 0.450433 -1.142760 15 1 0 2.685688 1.508632 -1.226262 16 1 0 2.955825 -0.130045 -1.922663 17 8 0 -1.475991 -0.680249 -1.742238 18 16 0 -1.929488 0.228389 -0.769434 19 8 0 -2.057176 1.620321 -0.611648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.470088 1.473650 0.000000 4 C 2.875880 2.526287 1.487019 0.000000 5 C 2.438332 2.831711 2.526143 1.473534 0.000000 6 C 1.458014 2.437307 2.875041 2.469766 1.347090 7 H 1.088626 2.133499 3.470970 3.963083 3.394060 8 H 2.130059 1.090751 2.187957 3.498711 3.922376 9 H 3.442621 3.922033 3.497792 2.186806 1.090421 10 H 2.183411 3.392626 3.962400 3.471176 2.134309 11 C 4.218633 3.780070 2.485833 1.343471 2.441485 12 H 4.879048 4.663889 3.486781 2.137892 2.702962 13 H 4.919350 4.219482 2.770686 2.141040 3.452261 14 C 3.675202 2.441824 1.343465 2.485534 3.779635 15 H 4.600823 3.452440 2.141107 2.770606 4.219117 16 H 4.043601 2.701713 2.136823 3.485872 4.662429 17 O 3.641090 3.483570 3.612176 3.923107 4.036489 18 S 3.865472 3.908213 3.716372 3.467161 3.401528 19 O 4.865159 4.782403 4.174414 3.587914 3.727066 6 7 8 9 10 6 C 0.000000 7 H 2.184466 0.000000 8 H 3.441501 2.492576 0.000000 9 H 2.131093 4.307021 5.012633 0.000000 10 H 1.088824 2.458320 4.305025 2.495117 0.000000 11 C 3.674992 5.305035 4.658148 2.635926 4.573166 12 H 4.045232 5.937767 5.614019 2.436653 4.766188 13 H 4.600614 6.002483 4.923603 3.716472 5.560731 14 C 4.217651 4.572708 2.637813 4.656693 5.304200 15 H 4.918457 5.560269 3.718074 4.922074 6.001907 16 H 4.876573 4.763623 2.436966 5.611772 5.935159 17 O 3.920518 4.110003 3.845212 4.711041 4.523137 18 S 3.606611 4.510288 4.576802 3.799558 4.133505 19 O 4.360819 5.658108 5.526563 3.833008 4.916883 11 12 13 14 15 11 C 0.000000 12 H 1.080324 0.000000 13 H 1.080569 1.800580 0.000000 14 C 2.941670 4.021694 2.699497 0.000000 15 H 2.699847 3.722177 2.081559 1.080278 0.000000 16 H 4.021774 5.101805 3.722484 1.080187 1.800891 17 O 4.721774 5.323168 5.126528 4.162679 4.730434 18 S 4.057122 4.415390 4.610311 4.435885 4.811191 19 O 3.690631 3.823706 4.142903 4.720467 4.783826 16 17 18 19 16 H 0.000000 17 O 4.469482 0.000000 18 S 5.032365 1.406282 0.000000 19 O 5.469253 2.628428 1.406654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950619 0.7733304 0.7102606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6240706360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000531 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126424563351E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-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 0.000124109 -0.000011354 0.000121565 2 6 0.000037126 -0.000019293 0.000063425 3 6 0.000080573 -0.000021051 0.000080035 4 6 0.000140234 -0.000021446 0.000124138 5 6 0.000266669 -0.000029264 0.000206801 6 6 0.000252548 -0.000040931 0.000203653 7 1 0.000008113 -0.000000083 0.000009811 8 1 -0.000007673 0.000002710 0.000004973 9 1 0.000034306 -0.000006248 0.000017910 10 1 0.000031879 -0.000002209 0.000017722 11 6 0.000089457 -0.000016851 0.000063947 12 1 0.000012737 -0.000001696 0.000006298 13 1 -0.000006010 -0.000005575 0.000004522 14 6 0.000072670 -0.000024123 0.000068340 15 1 0.000009254 -0.000003569 0.000007440 16 1 0.000001760 -0.000000903 0.000004554 17 8 -0.000399274 0.000121432 -0.000376497 18 16 -0.000550537 0.000074944 -0.000528084 19 8 -0.000197943 0.000005512 -0.000100552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550537 RMS 0.000150202 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010185853 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50843 # 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 0.717439 -2.130599 0.787980 2 6 0 1.497777 -1.547154 -0.141857 3 6 0 1.729270 -0.092132 -0.172270 4 6 0 1.083494 0.719928 0.892976 5 6 0 0.238035 0.004003 1.864530 6 6 0 0.066563 -1.331332 1.819170 7 1 0 0.544997 -3.205373 0.803818 8 1 0 1.986504 -2.131178 -0.922759 9 1 0 -0.236724 0.614648 2.633109 10 1 0 -0.551634 -1.858831 2.543801 11 6 0 1.244775 2.049994 0.992130 12 1 0 0.773450 2.651140 1.756038 13 1 0 1.851261 2.632834 0.313820 14 6 0 2.488714 0.449206 -1.139281 15 1 0 2.691418 1.507101 -1.221581 16 1 0 2.957218 -0.131152 -1.920615 17 8 0 -1.490853 -0.676062 -1.756839 18 16 0 -1.939667 0.229648 -0.779227 19 8 0 -2.064808 1.621043 -0.615406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470067 1.473636 0.000000 4 C 2.875852 2.526296 1.487016 0.000000 5 C 2.438302 2.831718 2.526178 1.473521 0.000000 6 C 1.458019 2.437330 2.875072 2.469746 1.347063 7 H 1.088635 2.133491 3.470953 3.963069 3.394028 8 H 2.130060 1.090755 2.187947 3.498732 3.922387 9 H 3.442573 3.922030 3.497831 2.186806 1.090411 10 H 2.183418 3.392638 3.962422 3.471147 2.134276 11 C 4.218664 3.780134 2.485813 1.343473 2.441452 12 H 4.879067 4.663939 3.486761 2.137892 2.702919 13 H 4.919418 4.219584 2.770669 2.141051 3.452239 14 C 3.675207 2.441775 1.343471 2.485559 3.779768 15 H 4.600847 3.452399 2.141105 2.770635 4.219298 16 H 4.043623 2.701668 2.136841 3.485897 4.662569 17 O 3.669922 3.506975 3.636073 3.949376 4.070118 18 S 3.884214 3.921644 3.732699 3.489432 3.432602 19 O 4.877008 4.791006 4.186451 3.605417 3.750732 6 7 8 9 10 6 C 0.000000 7 H 2.184461 0.000000 8 H 3.441526 2.492570 0.000000 9 H 2.131036 4.306965 5.012634 0.000000 10 H 1.088813 2.458316 4.305039 2.495043 0.000000 11 C 3.674989 5.305095 4.658236 2.635882 4.573148 12 H 4.045214 5.937815 5.614091 2.436597 4.766157 13 H 4.600634 6.002590 4.923742 3.716431 5.560735 14 C 4.217767 4.572704 2.637704 4.656856 5.304324 15 H 4.918611 5.560286 3.717966 4.922309 6.002082 16 H 4.876711 4.763631 2.436823 5.611941 5.935312 17 O 3.955093 4.135101 3.860707 4.744514 4.558133 18 S 3.635008 4.525369 4.583549 3.833051 4.163039 19 O 4.380231 5.667413 5.530530 3.861032 4.937591 11 12 13 14 15 11 C 0.000000 12 H 1.080314 0.000000 13 H 1.080570 1.800556 0.000000 14 C 2.941567 4.021631 2.699274 0.000000 15 H 2.699634 3.722048 2.081008 1.080280 0.000000 16 H 4.021684 5.101741 3.722292 1.080183 1.800881 17 O 4.740450 5.342064 5.138691 4.181454 4.748062 18 S 4.073332 4.433080 4.619653 4.448416 4.824367 19 O 3.704255 3.839343 4.150034 4.730984 4.796053 16 17 18 19 16 H 0.000000 17 O 4.484315 0.000000 18 S 5.041074 1.406226 0.000000 19 O 5.476724 2.628496 1.406584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934443 0.7660316 0.7048056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2097434123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127214880972E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 0.000108031 -0.000006506 0.000111418 2 6 0.000022126 -0.000016548 0.000055112 3 6 0.000070713 -0.000019117 0.000074311 4 6 0.000129841 -0.000019016 0.000118465 5 6 0.000255677 -0.000026135 0.000197473 6 6 0.000239864 -0.000038835 0.000192081 7 1 0.000006383 0.000000607 0.000008962 8 1 -0.000009789 0.000003845 0.000005315 9 1 0.000034216 -0.000006658 0.000016009 10 1 0.000031324 -0.000001818 0.000015902 11 6 0.000080937 -0.000015288 0.000059086 12 1 0.000012184 -0.000001616 0.000005603 13 1 -0.000007211 -0.000006089 0.000005004 14 6 0.000067569 -0.000022114 0.000065320 15 1 0.000009074 -0.000003942 0.000007413 16 1 0.000001254 -0.000000550 0.000004479 17 8 -0.000373553 0.000116146 -0.000353437 18 16 -0.000488631 0.000061099 -0.000489985 19 8 -0.000190009 0.000002535 -0.000098528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489985 RMS 0.000138946 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012496683 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81352 # 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 0.722999 -2.131481 0.793804 2 6 0 1.499011 -1.547711 -0.139432 3 6 0 1.733037 -0.093078 -0.168417 4 6 0 1.090686 0.718801 0.899032 5 6 0 0.251745 0.002197 1.875706 6 6 0 0.079248 -1.332971 1.830048 7 1 0 0.549123 -3.206043 0.808935 8 1 0 1.982609 -2.131219 -0.923911 9 1 0 -0.217935 0.612280 2.647831 10 1 0 -0.534507 -1.860898 2.558123 11 6 0 1.248981 2.049431 0.995420 12 1 0 0.780264 2.650424 1.761038 13 1 0 1.850191 2.632919 0.312981 14 6 0 2.492328 0.447984 -1.135711 15 1 0 2.697467 1.505520 -1.216600 16 1 0 2.958443 -0.132245 -1.918564 17 8 0 -1.505741 -0.671854 -1.771643 18 16 0 -1.949343 0.230805 -0.788907 19 8 0 -2.072666 1.621613 -0.619353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470047 1.473623 0.000000 4 C 2.875826 2.526304 1.487014 0.000000 5 C 2.438273 2.831725 2.526211 1.473510 0.000000 6 C 1.458025 2.437354 2.875103 2.469729 1.347039 7 H 1.088644 2.133483 3.470939 3.963055 3.394000 8 H 2.130062 1.090760 2.187939 3.498752 3.922399 9 H 3.442528 3.922028 3.497867 2.186809 1.090403 10 H 2.183427 3.392651 3.962444 3.471120 2.134247 11 C 4.218689 3.780190 2.485795 1.343475 2.441423 12 H 4.879081 4.663981 3.486743 2.137892 2.702884 13 H 4.919477 4.219677 2.770655 2.141063 3.452221 14 C 3.675213 2.441731 1.343476 2.485583 3.779890 15 H 4.600872 3.452363 2.141104 2.770662 4.219465 16 H 4.043649 2.701629 2.136860 3.485921 4.662700 17 O 3.698556 3.529841 3.659917 3.975910 4.104419 18 S 3.902151 3.933966 3.748310 3.511275 3.463699 19 O 4.888606 4.799148 4.198438 3.623170 3.775012 6 7 8 9 10 6 C 0.000000 7 H 2.184457 0.000000 8 H 3.441552 2.492566 0.000000 9 H 2.130983 4.306914 5.012637 0.000000 10 H 1.088804 2.458317 4.305056 2.494970 0.000000 11 C 3.674986 5.305147 4.658313 2.635850 4.573132 12 H 4.045197 5.937855 5.614151 2.436561 4.766129 13 H 4.600653 6.002684 4.923865 3.716403 5.560740 14 C 4.217877 4.572702 2.637605 4.657006 5.304439 15 H 4.918756 5.560305 3.717870 4.922527 6.002245 16 H 4.876844 4.763645 2.436696 5.612099 5.935458 17 O 3.990169 4.159803 3.875175 4.779037 4.593908 18 S 3.663264 4.539533 4.588859 3.867100 4.192802 19 O 4.399985 5.676270 5.533693 3.890150 4.958847 11 12 13 14 15 11 C 0.000000 12 H 1.080305 0.000000 13 H 1.080571 1.800533 0.000000 14 C 2.941473 4.021574 2.699072 0.000000 15 H 2.699441 3.721935 2.080510 1.080281 0.000000 16 H 4.021601 5.101684 3.722116 1.080179 1.800871 17 O 4.759256 5.361267 5.150675 4.200357 4.766129 18 S 4.089071 4.450565 4.628257 4.460480 4.837423 19 O 3.718045 3.855376 4.157017 4.741645 4.808778 16 17 18 19 16 H 0.000000 17 O 4.499078 0.000000 18 S 5.049188 1.406182 0.000000 19 O 5.484161 2.628529 1.406522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918674 0.7588929 0.6994551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8014328712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127951491444E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.58D-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 0.000093491 -0.000002004 0.000102245 2 6 0.000009138 -0.000014131 0.000048016 3 6 0.000061724 -0.000017473 0.000068914 4 6 0.000119739 -0.000016778 0.000112833 5 6 0.000244466 -0.000023216 0.000187713 6 6 0.000227416 -0.000037038 0.000180265 7 1 0.000004847 0.000001306 0.000008250 8 1 -0.000011651 0.000004986 0.000005891 9 1 0.000034038 -0.000007116 0.000013939 10 1 0.000030746 -0.000001448 0.000014002 11 6 0.000072695 -0.000013999 0.000054295 12 1 0.000011620 -0.000001552 0.000004889 13 1 -0.000008352 -0.000006647 0.000005551 14 6 0.000062641 -0.000020292 0.000062261 15 1 0.000008807 -0.000004385 0.000007328 16 1 0.000000801 -0.000000211 0.000004422 17 8 -0.000350387 0.000111698 -0.000330836 18 16 -0.000429211 0.000048078 -0.000453869 19 8 -0.000182567 0.000000222 -0.000096109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453869 RMS 0.000128341 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015253668 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11862 # 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 0.728159 -2.132265 0.799498 2 6 0 1.499645 -1.548157 -0.137263 3 6 0 1.736583 -0.093975 -0.164605 4 6 0 1.097849 0.717714 0.905154 5 6 0 0.265765 0.000401 1.887143 6 6 0 0.092084 -1.334579 1.841111 7 1 0 0.552599 -3.206574 0.813780 8 1 0 1.977688 -2.131093 -0.925570 9 1 0 -0.198434 0.609874 2.663045 10 1 0 -0.516970 -1.862961 2.572781 11 6 0 1.253009 2.048920 0.998685 12 1 0 0.787045 2.649751 1.766097 13 1 0 1.848657 2.633075 0.311952 14 6 0 2.495914 0.446760 -1.132057 15 1 0 2.703814 1.503881 -1.211337 16 1 0 2.959503 -0.133330 -1.916508 17 8 0 -1.520691 -0.667619 -1.786653 18 16 0 -1.958461 0.231865 -0.798452 19 8 0 -2.080770 1.622038 -0.623486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470028 1.473612 0.000000 4 C 2.875798 2.526311 1.487013 0.000000 5 C 2.438246 2.831733 2.526239 1.473501 0.000000 6 C 1.458030 2.437377 2.875130 2.469714 1.347017 7 H 1.088653 2.133477 3.470926 3.963040 3.393975 8 H 2.130067 1.090765 2.187933 3.498767 3.922410 9 H 3.442486 3.922027 3.497900 2.186815 1.090396 10 H 2.183439 3.392665 3.962461 3.471096 2.134219 11 C 4.218702 3.780234 2.485777 1.343477 2.441401 12 H 4.879084 4.664012 3.486727 2.137893 2.702858 13 H 4.919520 4.219752 2.770644 2.141076 3.452209 14 C 3.675219 2.441693 1.343481 2.485605 3.779996 15 H 4.600894 3.452332 2.141104 2.770688 4.219610 16 H 4.043677 2.701599 2.136877 3.485945 4.662818 17 O 3.727022 3.552220 3.683740 4.002715 4.139378 18 S 3.919245 3.945143 3.763149 3.532613 3.494735 19 O 4.899975 4.806862 4.210399 3.641176 3.799894 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441578 2.492564 0.000000 9 H 2.130933 4.306867 5.012641 0.000000 10 H 1.088796 2.458324 4.305076 2.494900 0.000000 11 C 3.674982 5.305184 4.658372 2.635836 4.573119 12 H 4.045180 5.937879 5.614194 2.436551 4.766106 13 H 4.600669 6.002757 4.923963 3.716391 5.560745 14 C 4.217973 4.572702 2.637522 4.657136 5.304537 15 H 4.918884 5.560324 3.717789 4.922715 6.002385 16 H 4.876965 4.763663 2.436591 5.612239 5.935588 17 O 4.025736 4.184145 3.888686 4.814578 4.630439 18 S 3.691311 4.552755 4.592712 3.901609 4.222725 19 O 4.420081 5.684704 5.536094 3.920326 4.980645 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080573 1.800510 0.000000 14 C 2.941393 4.021529 2.698903 0.000000 15 H 2.699277 3.721845 2.080091 1.080283 0.000000 16 H 4.021528 5.101636 3.721963 1.080177 1.800862 17 O 4.778190 5.380763 5.162483 4.219414 4.784646 18 S 4.104258 4.467761 4.636050 4.472017 4.850289 19 O 3.731990 3.871778 4.163849 4.752469 4.822009 16 17 18 19 16 H 0.000000 17 O 4.513809 0.000000 18 S 5.056658 1.406149 0.000000 19 O 5.491592 2.628530 1.406468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903408 0.7519175 0.6942114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3993725972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128637348124E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-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 0.000080378 0.000002170 0.000093955 2 6 -0.000002034 -0.000012008 0.000041984 3 6 0.000053549 -0.000016087 0.000063829 4 6 0.000109982 -0.000014721 0.000107294 5 6 0.000233166 -0.000020502 0.000177665 6 6 0.000215280 -0.000035518 0.000168330 7 1 0.000003486 0.000002007 0.000007663 8 1 -0.000013278 0.000006126 0.000006660 9 1 0.000033790 -0.000007613 0.000011729 10 1 0.000030153 -0.000001100 0.000012042 11 6 0.000064765 -0.000012977 0.000049601 12 1 0.000011045 -0.000001502 0.000004164 13 1 -0.000009438 -0.000007247 0.000006157 14 6 0.000057895 -0.000018639 0.000059189 15 1 0.000008468 -0.000004889 0.000007200 16 1 0.000000397 0.000000115 0.000004378 17 8 -0.000329322 0.000108022 -0.000308438 18 16 -0.000372789 0.000035976 -0.000420031 19 8 -0.000175493 -0.000001614 -0.000093369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420031 RMS 0.000118413 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018501012 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42371 # 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 0.732924 -2.132954 0.805063 2 6 0 1.499692 -1.548493 -0.135335 3 6 0 1.739908 -0.094825 -0.160834 4 6 0 1.104969 0.716666 0.911332 5 6 0 0.280076 -0.001392 1.898816 6 6 0 0.105060 -1.336161 1.852336 7 1 0 0.555436 -3.206968 0.818366 8 1 0 1.971772 -2.130800 -0.927699 9 1 0 -0.178246 0.607423 2.678711 10 1 0 -0.499042 -1.865028 2.587743 11 6 0 1.256833 2.048456 1.001915 12 1 0 0.793757 2.649118 1.771194 13 1 0 1.846637 2.633298 0.310734 14 6 0 2.499467 0.445531 -1.128323 15 1 0 2.710439 1.502178 -1.205809 16 1 0 2.960401 -0.134412 -1.914444 17 8 0 -1.535730 -0.663356 -1.801859 18 16 0 -1.966976 0.232834 -0.807846 19 8 0 -2.089140 1.622325 -0.627800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470009 1.473603 0.000000 4 C 2.875768 2.526314 1.487012 0.000000 5 C 2.438221 2.831740 2.526262 1.473493 0.000000 6 C 1.458037 2.437400 2.875152 2.469698 1.346997 7 H 1.088662 2.133472 3.470914 3.963020 3.393952 8 H 2.130074 1.090771 2.187929 3.498777 3.922422 9 H 3.442448 3.922027 3.497925 2.186825 1.090390 10 H 2.183453 3.392680 3.962473 3.471073 2.134194 11 C 4.218699 3.780259 2.485759 1.343478 2.441385 12 H 4.879070 4.664026 3.486712 2.137893 2.702843 13 H 4.919540 4.219802 2.770636 2.141090 3.452204 14 C 3.675220 2.441661 1.343484 2.485625 3.780080 15 H 4.600909 3.452307 2.141103 2.770713 4.219726 16 H 4.043704 2.701579 2.136894 3.485967 4.662916 17 O 3.755336 3.574151 3.707559 4.029783 4.174967 18 S 3.935465 3.955147 3.777165 3.553380 3.525639 19 O 4.911136 4.814179 4.222353 3.659436 3.825367 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441607 2.492567 0.000000 9 H 2.130886 4.306826 5.012647 0.000000 10 H 1.088789 2.458336 4.305100 2.494835 0.000000 11 C 3.674974 5.305198 4.658403 2.635843 4.573107 12 H 4.045163 5.937880 5.614210 2.436574 4.766088 13 H 4.600678 6.002799 4.924023 3.716401 5.560748 14 C 4.218050 4.572702 2.637459 4.657237 5.304610 15 H 4.918987 5.560340 3.717728 4.922863 6.002490 16 H 4.877070 4.763687 2.436517 5.612352 5.935694 17 O 4.061773 4.208149 3.901297 4.851097 4.667691 18 S 3.719092 4.565015 4.595091 3.936489 4.252749 19 O 4.440521 5.692736 5.537769 3.951525 5.002974 11 12 13 14 15 11 C 0.000000 12 H 1.080289 0.000000 13 H 1.080574 1.800487 0.000000 14 C 2.941330 4.021498 2.698777 0.000000 15 H 2.699155 3.721786 2.079780 1.080286 0.000000 16 H 4.021468 5.101599 3.721841 1.080176 1.800853 17 O 4.797237 5.400528 5.174107 4.238643 4.803621 18 S 4.118818 4.484587 4.642962 4.482975 4.862903 19 O 3.746076 3.888517 4.170522 4.763473 4.835751 16 17 18 19 16 H 0.000000 17 O 4.528538 0.000000 18 S 5.063445 1.406127 0.000000 19 O 5.499040 2.628501 1.406423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888746 0.7451088 0.6890767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0038442195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129275351837E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-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 0.000068586 0.000006038 0.000086490 2 6 -0.000011575 -0.000010142 0.000036873 3 6 0.000046134 -0.000014938 0.000059033 4 6 0.000100602 -0.000012817 0.000101899 5 6 0.000221914 -0.000017986 0.000167463 6 6 0.000203539 -0.000034267 0.000156388 7 1 0.000002290 0.000002709 0.000007186 8 1 -0.000014691 0.000007261 0.000007593 9 1 0.000033491 -0.000008147 0.000009408 10 1 0.000029558 -0.000000776 0.000010043 11 6 0.000057183 -0.000012213 0.000045034 12 1 0.000010470 -0.000001464 0.000003437 13 1 -0.000010470 -0.000007891 0.000006820 14 6 0.000053352 -0.000017139 0.000056134 15 1 0.000008070 -0.000005442 0.000007033 16 1 0.000000037 0.000000425 0.000004344 17 8 -0.000309949 0.000105023 -0.000286091 18 16 -0.000319867 0.000024930 -0.000388713 19 8 -0.000168675 -0.000003162 -0.000090375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388713 RMS 0.000109183 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022283601 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72880 # 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 0.737297 -2.133549 0.810504 2 6 0 1.499163 -1.548721 -0.133634 3 6 0 1.743009 -0.095631 -0.157107 4 6 0 1.112032 0.715652 0.917552 5 6 0 0.294665 -0.003185 1.910702 6 6 0 0.118165 -1.337723 1.863704 7 1 0 0.557646 -3.207227 0.822709 8 1 0 1.964887 -2.130338 -0.930263 9 1 0 -0.157395 0.604922 2.694785 10 1 0 -0.480740 -1.867105 2.602971 11 6 0 1.260428 2.048037 1.005098 12 1 0 0.800365 2.648523 1.776311 13 1 0 1.844106 2.633583 0.309324 14 6 0 2.502979 0.444292 -1.124517 15 1 0 2.717325 1.500405 -1.200034 16 1 0 2.961139 -0.135496 -1.912372 17 8 0 -1.550871 -0.659067 -1.817241 18 16 0 -1.974851 0.233721 -0.817077 19 8 0 -2.097788 1.622483 -0.632287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469987 1.473595 0.000000 4 C 2.875732 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875167 2.469681 1.346979 7 H 1.088672 2.133469 3.470901 3.962994 3.393932 8 H 2.130084 1.090777 2.187929 3.498777 3.922435 9 H 3.442414 3.922030 3.497941 2.186838 1.090385 10 H 2.183471 3.392697 3.962475 3.471051 2.134172 11 C 4.218672 3.780260 2.485742 1.343478 2.441378 12 H 4.879034 4.664018 3.486698 2.137894 2.702840 13 H 4.919528 4.219818 2.770630 2.141105 3.452205 14 C 3.675215 2.441638 1.343486 2.485643 3.780137 15 H 4.600913 3.452289 2.141103 2.770735 4.219803 16 H 4.043729 2.701571 2.136911 3.485989 4.662990 17 O 3.783497 3.595653 3.731373 4.057092 4.211145 18 S 3.950790 3.963958 3.790319 3.573520 3.556347 19 O 4.922106 4.821124 4.234315 3.677945 3.851417 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 3.441638 2.492574 0.000000 9 H 2.130844 4.306789 5.012654 0.000000 10 H 1.088783 2.458354 4.305128 2.494775 0.000000 11 C 3.674961 5.305183 4.658401 2.635876 4.573095 12 H 4.045144 5.937851 5.614193 2.436637 4.766077 13 H 4.600678 6.002800 4.924034 3.716435 5.560748 14 C 4.218102 4.572702 2.637422 4.657302 5.304649 15 H 4.919054 5.560351 3.717692 4.922958 6.002549 16 H 4.877151 4.763715 2.436483 5.612430 5.935766 17 O 4.098244 4.231819 3.913045 4.888540 4.705614 18 S 3.746563 4.576304 4.595990 3.971664 4.282823 19 O 4.461303 5.700389 5.538752 3.983712 5.025829 11 12 13 14 15 11 C 0.000000 12 H 1.080283 0.000000 13 H 1.080576 1.800463 0.000000 14 C 2.941290 4.021484 2.698705 0.000000 15 H 2.699084 3.721765 2.079607 1.080288 0.000000 16 H 4.021425 5.101577 3.721760 1.080176 1.800845 17 O 4.816369 5.420524 5.185527 4.258047 4.823045 18 S 4.132686 4.500973 4.648930 4.493309 4.875209 19 O 3.760284 3.905559 4.177018 4.774671 4.850005 16 17 18 19 16 H 0.000000 17 O 4.543282 0.000000 18 S 5.069516 1.406114 0.000000 19 O 5.506528 2.628442 1.406385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874785 0.7384696 0.6840525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6151716955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129868367353E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000058031 0.000009619 0.000079781 2 6 -0.000019661 -0.000008520 0.000032570 3 6 0.000039443 -0.000013994 0.000054521 4 6 0.000091645 -0.000011051 0.000096695 5 6 0.000210845 -0.000015661 0.000157241 6 6 0.000192257 -0.000033267 0.000144547 7 1 0.000001243 0.000003410 0.000006809 8 1 -0.000015909 0.000008385 0.000008660 9 1 0.000033153 -0.000008716 0.000007001 10 1 0.000028971 -0.000000475 0.000008021 11 6 0.000049984 -0.000011703 0.000040624 12 1 0.000009901 -0.000001437 0.000002717 13 1 -0.000011453 -0.000008578 0.000007537 14 6 0.000049021 -0.000015770 0.000053122 15 1 0.000007620 -0.000006037 0.000006836 16 1 -0.000000283 0.000000723 0.000004317 17 8 -0.000291911 0.000102574 -0.000263713 18 16 -0.000270883 0.000015116 -0.000360102 19 8 -0.000162014 -0.000004619 -0.000087182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360102 RMS 0.000100667 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026649639 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03389 # 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 0.741286 -2.134055 0.815822 2 6 0 1.498070 -1.548841 -0.132149 3 6 0 1.745885 -0.096397 -0.153424 4 6 0 1.119025 0.714670 0.923806 5 6 0 0.309518 -0.004984 1.922775 6 6 0 0.131391 -1.339269 1.875192 7 1 0 0.559241 -3.207353 0.826819 8 1 0 1.957061 -2.129706 -0.933231 9 1 0 -0.135901 0.602364 2.711229 10 1 0 -0.462075 -1.869202 2.618434 11 6 0 1.263770 2.047657 1.008224 12 1 0 0.806835 2.647959 1.781430 13 1 0 1.841039 2.633925 0.307724 14 6 0 2.506444 0.443038 -1.120645 15 1 0 2.724450 1.498555 -1.194028 16 1 0 2.961719 -0.136585 -1.910292 17 8 0 -1.566113 -0.654758 -1.832766 18 16 0 -1.982060 0.234537 -0.826143 19 8 0 -2.106723 1.622520 -0.636940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875689 2.526302 1.487013 0.000000 5 C 2.438178 2.831760 2.526283 1.473480 0.000000 6 C 1.458054 2.437449 2.875171 2.469661 1.346963 7 H 1.088682 2.133467 3.470886 3.962957 3.393913 8 H 2.130098 1.090783 2.187931 3.498766 3.922449 9 H 3.442385 3.922034 3.497946 2.186855 1.090381 10 H 2.183491 3.392714 3.962464 3.471029 2.134152 11 C 4.218617 3.780231 2.485725 1.343477 2.441380 12 H 4.878971 4.663982 3.486684 2.137893 2.702853 13 H 4.919477 4.219793 2.770626 2.141121 3.452215 14 C 3.675201 2.441624 1.343487 2.485658 3.780161 15 H 4.600902 3.452278 2.141102 2.770756 4.219833 16 H 4.043749 2.701578 2.136926 3.486010 4.663034 17 O 3.811487 3.616726 3.755168 4.084604 4.247857 18 S 3.965210 3.971571 3.802584 3.592990 3.586816 19 O 4.932902 4.827720 4.246298 3.696697 3.878031 6 7 8 9 10 6 C 0.000000 7 H 2.184464 0.000000 8 H 3.441672 2.492589 0.000000 9 H 2.130807 4.306758 5.012663 0.000000 10 H 1.088778 2.458377 4.305160 2.494722 0.000000 11 C 3.674940 5.305129 4.658354 2.635940 4.573085 12 H 4.045121 5.937783 5.614133 2.436748 4.766073 13 H 4.600665 6.002749 4.923983 3.716500 5.560743 14 C 4.218121 4.572699 2.637416 4.657321 5.304646 15 H 4.919077 5.560353 3.717685 4.922988 6.002550 16 H 4.877202 4.763747 2.436497 5.612464 5.935797 17 O 4.135098 4.255146 3.923951 4.926840 4.744150 18 S 3.773692 4.586622 4.595409 4.007069 4.312909 19 O 4.482427 5.707681 5.539073 4.016851 5.049203 11 12 13 14 15 11 C 0.000000 12 H 1.080278 0.000000 13 H 1.080578 1.800440 0.000000 14 C 2.941279 4.021491 2.698701 0.000000 15 H 2.699077 3.721792 2.079601 1.080290 0.000000 16 H 4.021403 5.101571 3.721726 1.080176 1.800837 17 O 4.835547 5.440702 5.196712 4.277616 4.842900 18 S 4.145808 4.516855 4.653902 4.502986 4.887159 19 O 3.774590 3.922864 4.183318 4.786069 4.864766 16 17 18 19 16 H 0.000000 17 O 4.558045 0.000000 18 S 5.074846 1.406111 0.000000 19 O 5.514071 2.628356 1.406355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861626 0.7320021 0.6791402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2337055739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130419209036E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 0.000048631 0.000012934 0.000073775 2 6 -0.000026450 -0.000007107 0.000028969 3 6 0.000033419 -0.000013239 0.000050272 4 6 0.000083146 -0.000009406 0.000091730 5 6 0.000200059 -0.000013516 0.000147098 6 6 0.000181506 -0.000032504 0.000132906 7 1 0.000000335 0.000004107 0.000006521 8 1 -0.000016953 0.000009495 0.000009840 9 1 0.000032792 -0.000009314 0.000004528 10 1 0.000028400 -0.000000194 0.000005993 11 6 0.000043199 -0.000011433 0.000036398 12 1 0.000009345 -0.000001420 0.000002009 13 1 -0.000012388 -0.000009307 0.000008307 14 6 0.000044903 -0.000014523 0.000050172 15 1 0.000007133 -0.000006663 0.000006619 16 1 -0.000000563 0.000001008 0.000004296 17 8 -0.000274863 0.000100496 -0.000241362 18 16 -0.000226234 0.000006714 -0.000334221 19 8 -0.000155416 -0.000006128 -0.000083851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334221 RMS 0.000092864 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031728032 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33899 # 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 0.744896 -2.134475 0.821019 2 6 0 1.496426 -1.548857 -0.130869 3 6 0 1.748535 -0.097124 -0.149790 4 6 0 1.125938 0.713715 0.930081 5 6 0 0.324624 -0.006798 1.935014 6 6 0 0.144733 -1.340808 1.886783 7 1 0 0.560235 -3.207349 0.830708 8 1 0 1.948316 -2.128903 -0.936576 9 1 0 -0.113783 0.599739 2.728006 10 1 0 -0.443055 -1.871330 2.634099 11 6 0 1.266835 2.047311 1.011286 12 1 0 0.813135 2.647422 1.786537 13 1 0 1.837409 2.634317 0.305932 14 6 0 2.509856 0.441766 -1.116714 15 1 0 2.731797 1.496622 -1.187809 16 1 0 2.962141 -0.137684 -1.908206 17 8 0 -1.581444 -0.650435 -1.848391 18 16 0 -1.988592 0.235296 -0.835045 19 8 0 -2.115948 1.622447 -0.641749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469931 1.473582 0.000000 4 C 2.875635 2.526284 1.487014 0.000000 5 C 2.438159 2.831773 2.526280 1.473476 0.000000 6 C 1.458066 2.437474 2.875163 2.469637 1.346948 7 H 1.088693 2.133467 3.470869 3.962908 3.393896 8 H 2.130115 1.090789 2.187937 3.498741 3.922465 9 H 3.442361 3.922041 3.497936 2.186877 1.090378 10 H 2.183514 3.392732 3.962438 3.471005 2.134135 11 C 4.218526 3.780166 2.485706 1.343475 2.441393 12 H 4.878875 4.663913 3.486670 2.137892 2.702882 13 H 4.919378 4.219716 2.770623 2.141136 3.452233 14 C 3.675175 2.441620 1.343486 2.485670 3.780144 15 H 4.600873 3.452275 2.141101 2.770773 4.219807 16 H 4.043763 2.701602 2.136940 3.486029 4.663042 17 O 3.839269 3.637352 3.778910 4.112266 4.285034 18 S 3.978734 3.977992 3.813948 3.611766 3.617016 19 O 4.943539 4.833985 4.258307 3.715678 3.905193 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.441709 2.492611 0.000000 9 H 2.130776 4.306733 5.012673 0.000000 10 H 1.088775 2.458405 4.305197 2.494678 0.000000 11 C 3.674910 5.305030 4.658256 2.636039 4.573073 12 H 4.045094 5.937668 5.614023 2.436913 4.766077 13 H 4.600637 6.002634 4.923859 3.716598 5.560731 14 C 4.218101 4.572692 2.637445 4.657285 5.304592 15 H 4.919047 5.560344 3.717713 4.922939 6.002480 16 H 4.877216 4.763785 2.436567 5.612447 5.935775 17 O 4.172269 4.278104 3.934016 4.965922 4.783224 18 S 3.800464 4.595983 4.593364 4.042655 4.342985 19 O 4.503890 5.714631 5.538753 4.050906 5.073088 11 12 13 14 15 11 C 0.000000 12 H 1.080273 0.000000 13 H 1.080580 1.800416 0.000000 14 C 2.941302 4.021523 2.698775 0.000000 15 H 2.699146 3.721873 2.079794 1.080293 0.000000 16 H 4.021405 5.101585 3.721749 1.080178 1.800829 17 O 4.854717 5.461004 5.207616 4.297323 4.863154 18 S 4.158142 4.532187 4.657834 4.511984 4.898720 19 O 3.788964 3.940389 4.189393 4.797672 4.880024 16 17 18 19 16 H 0.000000 17 O 4.572817 0.000000 18 S 5.079424 1.406115 0.000000 19 O 5.521681 2.628245 1.406332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849364 0.7257076 0.6743402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8598046653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130930606193E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 0.000040314 0.000016003 0.000068430 2 6 -0.000032091 -0.000005891 0.000025980 3 6 0.000028025 -0.000012648 0.000046284 4 6 0.000075109 -0.000007861 0.000087024 5 6 0.000189639 -0.000011535 0.000137118 6 6 0.000171327 -0.000031965 0.000121536 7 1 -0.000000447 0.000004801 0.000006312 8 1 -0.000017843 0.000010593 0.000011114 9 1 0.000032418 -0.000009937 0.000002008 10 1 0.000027858 0.000000068 0.000003968 11 6 0.000036876 -0.000011399 0.000032394 12 1 0.000008809 -0.000001412 0.000001324 13 1 -0.000013277 -0.000010080 0.000009130 14 6 0.000041002 -0.000013377 0.000047300 15 1 0.000006614 -0.000007314 0.000006387 16 1 -0.000000811 0.000001279 0.000004279 17 8 -0.000258516 0.000098603 -0.000219152 18 16 -0.000186192 -0.000000103 -0.000310990 19 8 -0.000148812 -0.000007824 -0.000080444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310990 RMS 0.000085753 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037552171 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64408 # 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 0.748138 -2.134812 0.826098 2 6 0 1.494243 -1.548768 -0.129783 3 6 0 1.750959 -0.097817 -0.146207 4 6 0 1.132760 0.712782 0.936370 5 6 0 0.339976 -0.008634 1.947398 6 6 0 0.158189 -1.342347 1.898458 7 1 0 0.560643 -3.207217 0.834389 8 1 0 1.938677 -2.127925 -0.940270 9 1 0 -0.091053 0.597037 2.745078 10 1 0 -0.423684 -1.873501 2.649939 11 6 0 1.269603 2.046994 1.014276 12 1 0 0.819236 2.646903 1.791619 13 1 0 1.833196 2.634752 0.303952 14 6 0 2.513205 0.440472 -1.112732 15 1 0 2.739344 1.494599 -1.181391 16 1 0 2.962405 -0.138795 -1.906117 17 8 0 -1.596837 -0.646111 -1.864063 18 16 0 -1.994450 0.236014 -0.843794 19 8 0 -2.125460 1.622274 -0.646704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469894 1.473578 0.000000 4 C 2.875568 2.526255 1.487016 0.000000 5 C 2.438143 2.831789 2.526264 1.473473 0.000000 6 C 1.458080 2.437501 2.875139 2.469607 1.346935 7 H 1.088703 2.133469 3.470848 3.962841 3.393879 8 H 2.130138 1.090794 2.187946 3.498699 3.922482 9 H 3.442343 3.922049 3.497909 2.186902 1.090375 10 H 2.183540 3.392750 3.962393 3.470979 2.134120 11 C 4.218393 3.780058 2.485687 1.343471 2.441419 12 H 4.878738 4.663805 3.486656 2.137889 2.702930 13 H 4.919221 4.219580 2.770621 2.141152 3.452261 14 C 3.675135 2.441628 1.343483 2.485680 3.780082 15 H 4.600820 3.452280 2.141098 2.770787 4.219715 16 H 4.043768 2.701645 2.136952 3.486046 4.663009 17 O 3.866795 3.657498 3.802551 4.140014 4.322598 18 S 3.991384 3.983245 3.824417 3.629839 3.646937 19 O 4.954029 4.839935 4.270344 3.734876 3.932887 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 3.441751 2.492642 0.000000 9 H 2.130750 4.306714 5.012685 0.000000 10 H 1.088772 2.458439 4.305239 2.494644 0.000000 11 C 3.674867 5.304876 4.658095 2.636178 4.573061 12 H 4.045060 5.937498 5.613853 2.437143 4.766090 13 H 4.600588 6.002446 4.923648 3.716734 5.560711 14 C 4.218034 4.572681 2.637515 4.657186 5.304478 15 H 4.918953 5.560322 3.717780 4.922797 6.002327 16 H 4.877187 4.763826 2.436702 5.612368 5.935692 17 O 4.209683 4.300654 3.943225 5.005695 4.822757 18 S 3.826883 4.604416 4.589881 4.078390 4.373046 19 O 4.525692 5.721256 5.537814 4.085843 5.097483 11 12 13 14 15 11 C 0.000000 12 H 1.080270 0.000000 13 H 1.080582 1.800393 0.000000 14 C 2.941364 4.021583 2.698939 0.000000 15 H 2.699302 3.722017 2.080216 1.080295 0.000000 16 H 4.021436 5.101621 3.721839 1.080180 1.800822 17 O 4.873820 5.481365 5.218187 4.317130 4.883763 18 S 4.169666 4.546935 4.660702 4.520298 4.909869 19 O 3.803380 3.958095 4.195214 4.809476 4.895765 16 17 18 19 16 H 0.000000 17 O 4.587573 0.000000 18 S 5.083249 1.406126 0.000000 19 O 5.529363 2.628113 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838090 0.7195860 0.6696516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4938023416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ts_irc.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131405162271E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033013 0.000018850 0.000063687 2 6 -0.000036696 -0.000004863 0.000023544 3 6 0.000023212 -0.000012202 0.000042532 4 6 0.000067558 -0.000006418 0.000082606 5 6 0.000179641 -0.000009706 0.000127346 6 6 0.000161730 -0.000031634 0.000110494 7 1 -0.000001113 0.000005489 0.000006173 8 1 -0.000018601 0.000011678 0.000012469 9 1 0.000032033 -0.000010572 -0.000000522 10 1 0.000027346 0.000000315 0.000001948 11 6 0.000031027 -0.000011579 0.000028633 12 1 0.000008306 -0.000001412 0.000000669 13 1 -0.000014121 -0.000010895 0.000010002 14 6 0.000037313 -0.000012320 0.000044513 15 1 0.000006067 -0.000007984 0.000006140 16 1 -0.000001030 0.000001545 0.000004269 17 8 -0.000242610 0.000096659 -0.000197293 18 16 -0.000150922 -0.000005195 -0.000290199 19 8 -0.000142152 -0.000009756 -0.000077010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290199 RMS 0.000079292 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044115531 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94917 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94917 2 -0.02263 -14.64408 3 -0.02258 -14.33899 4 -0.02252 -14.03389 5 -0.02246 -13.72880 6 -0.02240 -13.42371 7 -0.02233 -13.11862 8 -0.02226 -12.81352 9 -0.02218 -12.50843 10 -0.02209 -12.20333 11 -0.02200 -11.89823 12 -0.02191 -11.59314 13 -0.02180 -11.28804 14 -0.02169 -10.98295 15 -0.02157 -10.67785 16 -0.02144 -10.37276 17 -0.02131 -10.06767 18 -0.02116 -9.76257 19 -0.02100 -9.45748 20 -0.02083 -9.15238 21 -0.02064 -8.84728 22 -0.02044 -8.54218 23 -0.02022 -8.23707 24 -0.01998 -7.93197 25 -0.01972 -7.62686 26 -0.01944 -7.32176 27 -0.01913 -7.01667 28 -0.01879 -6.71158 29 -0.01843 -6.40650 30 -0.01803 -6.10142 31 -0.01759 -5.79634 32 -0.01711 -5.49127 33 -0.01659 -5.18620 34 -0.01602 -4.88112 35 -0.01540 -4.57603 36 -0.01471 -4.27094 37 -0.01396 -3.96584 38 -0.01314 -3.66074 39 -0.01224 -3.35563 40 -0.01126 -3.05053 41 -0.01020 -2.74542 42 -0.00906 -2.44032 43 -0.00783 -2.13522 44 -0.00653 -1.83014 45 -0.00518 -1.52507 46 -0.00380 -1.22002 47 -0.00246 -0.91499 48 -0.00126 -0.60997 49 -0.00036 -0.30499 50 0.00000 0.00000 51 -0.00046 0.30506 52 -0.00199 0.61010 53 -0.00470 0.91517 54 -0.00847 1.22025 55 -0.01300 1.52531 56 -0.01786 1.83035 57 -0.02263 2.13528 58 -0.02693 2.43997 59 -0.03055 2.74427 60 -0.03346 3.04836 61 -0.03574 3.35250 62 -0.03745 3.65633 63 -0.03871 3.95967 64 -0.03964 4.26322 65 -0.04035 4.56727 66 -0.04090 4.87165 67 -0.04131 5.17625 68 -0.04161 5.48102 69 -0.04179 5.78570 70 -0.04188 6.08678 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748138 -2.134812 0.826098 2 6 0 1.494243 -1.548768 -0.129783 3 6 0 1.750959 -0.097817 -0.146207 4 6 0 1.132760 0.712782 0.936370 5 6 0 0.339976 -0.008634 1.947398 6 6 0 0.158189 -1.342347 1.898458 7 1 0 0.560643 -3.207217 0.834389 8 1 0 1.938677 -2.127925 -0.940270 9 1 0 -0.091053 0.597037 2.745078 10 1 0 -0.423684 -1.873501 2.649939 11 6 0 1.269603 2.046994 1.014276 12 1 0 0.819236 2.646903 1.791619 13 1 0 1.833196 2.634752 0.303952 14 6 0 2.513205 0.440472 -1.112732 15 1 0 2.739344 1.494599 -1.181391 16 1 0 2.962405 -0.138795 -1.906117 17 8 0 -1.596837 -0.646111 -1.864063 18 16 0 -1.994450 0.236014 -0.843794 19 8 0 -2.125460 1.622274 -0.646704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469894 1.473578 0.000000 4 C 2.875568 2.526255 1.487016 0.000000 5 C 2.438143 2.831789 2.526264 1.473473 0.000000 6 C 1.458080 2.437501 2.875139 2.469607 1.346935 7 H 1.088703 2.133469 3.470848 3.962841 3.393879 8 H 2.130138 1.090794 2.187946 3.498699 3.922482 9 H 3.442343 3.922049 3.497909 2.186902 1.090375 10 H 2.183540 3.392750 3.962393 3.470979 2.134120 11 C 4.218393 3.780058 2.485687 1.343471 2.441419 12 H 4.878738 4.663805 3.486656 2.137889 2.702930 13 H 4.919221 4.219580 2.770621 2.141152 3.452261 14 C 3.675135 2.441628 1.343483 2.485680 3.780082 15 H 4.600820 3.452280 2.141098 2.770787 4.219715 16 H 4.043768 2.701645 2.136952 3.486046 4.663009 17 O 3.866795 3.657498 3.802551 4.140014 4.322598 18 S 3.991384 3.983245 3.824417 3.629839 3.646937 19 O 4.954029 4.839935 4.270344 3.734876 3.932887 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 3.441751 2.492642 0.000000 9 H 2.130750 4.306714 5.012685 0.000000 10 H 1.088772 2.458439 4.305239 2.494644 0.000000 11 C 3.674867 5.304876 4.658095 2.636178 4.573061 12 H 4.045060 5.937498 5.613853 2.437143 4.766090 13 H 4.600588 6.002446 4.923648 3.716734 5.560711 14 C 4.218034 4.572681 2.637515 4.657186 5.304478 15 H 4.918953 5.560322 3.717780 4.922797 6.002327 16 H 4.877187 4.763826 2.436702 5.612368 5.935692 17 O 4.209683 4.300654 3.943225 5.005695 4.822757 18 S 3.826883 4.604416 4.589881 4.078390 4.373046 19 O 4.525692 5.721256 5.537814 4.085843 5.097483 11 12 13 14 15 11 C 0.000000 12 H 1.080270 0.000000 13 H 1.080582 1.800393 0.000000 14 C 2.941364 4.021583 2.698939 0.000000 15 H 2.699302 3.722017 2.080216 1.080295 0.000000 16 H 4.021436 5.101621 3.721839 1.080180 1.800822 17 O 4.873820 5.481365 5.218187 4.317130 4.883763 18 S 4.169666 4.546935 4.660702 4.520298 4.909869 19 O 3.803380 3.958095 4.195214 4.809476 4.895765 16 17 18 19 16 H 0.000000 17 O 4.587573 0.000000 18 S 5.083249 1.406126 0.000000 19 O 5.529363 2.628113 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838090 0.7195860 0.6696516 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35216 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152236 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142630 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846280 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853949 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841908 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841098 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.352662 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841589 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841811 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.569306 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.859349 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572101 Mulliken charges: 1 1 C -0.152304 2 C -0.152236 3 C 0.046983 4 C 0.039635 5 C -0.177494 6 C -0.142630 7 H 0.149094 8 H 0.153720 9 H 0.152644 10 H 0.146051 11 C -0.343639 12 H 0.158092 13 H 0.158902 14 C -0.352662 15 H 0.158411 16 H 0.158189 17 O -0.569306 18 S 1.140651 19 O -0.572101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001484 3 C 0.046983 4 C 0.039635 5 C -0.024849 6 C 0.003421 11 C -0.026645 14 C -0.036063 17 O -0.569306 18 S 1.140651 19 O -0.572101 APT charges: 1 1 C -0.152304 2 C -0.152236 3 C 0.046983 4 C 0.039635 5 C -0.177494 6 C -0.142630 7 H 0.149094 8 H 0.153720 9 H 0.152644 10 H 0.146051 11 C -0.343639 12 H 0.158092 13 H 0.158902 14 C -0.352662 15 H 0.158411 16 H 0.158189 17 O -0.569306 18 S 1.140651 19 O -0.572101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001484 3 C 0.046983 4 C 0.039635 5 C -0.024849 6 C 0.003421 11 C -0.026645 14 C -0.036063 17 O -0.569306 18 S 1.140651 19 O -0.572101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3216 Y= -0.2598 Z= 1.5562 Tot= 1.6102 N-N= 3.274938023416D+02 E-N=-5.836338263244D+02 KE=-3.417622828273D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.968 4.714 123.801 -33.560 14.536 67.083 This type of calculation cannot be archived. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:40:46 2018.