Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20860. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdi ene\EXO-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,lqa,recorrect=never,recalc=-5) pm6 integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,45=2,71=-5,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=-5,131=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=-5,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.725 0.5375 0. C 0.32116 1.24057 -0.77452 C 0.96497 0.43607 -1.84662 C 0.4491 -0.95166 -1.99257 C -0.06023 -1.61575 -0.87917 C -0.67187 -0.84271 0.12902 H -1.27577 1.13925 0.72361 H -0.12396 -2.69806 -0.85595 H -1.20205 -1.34361 0.93959 C 0.6616 2.50839 -0.4988 H 0.19172 3.09285 0.27843 H 1.42453 3.05352 -1.03389 C 1.95069 0.88611 -2.63489 H 2.37038 1.87974 -2.55528 H 2.40666 0.29506 -3.41623 H 0.7413 -1.50118 -2.8895 O -1.24944 -0.37541 -2.67154 S -2.07472 0.56275 -1.89426 O -2.33824 1.95094 -2.0889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Update at all predictor steps = Analytic every 5 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 -0.725000 0.537500 0.000000 2 6 0 0.321160 1.240573 -0.774522 3 6 0 0.964966 0.436073 -1.846616 4 6 0 0.449096 -0.951657 -1.992573 5 6 0 -0.060229 -1.615749 -0.879175 6 6 0 -0.671865 -0.842714 0.129019 7 1 0 -1.275771 1.139254 0.723607 8 1 0 -0.123960 -2.698064 -0.855950 9 1 0 -1.202052 -1.343609 0.939592 10 6 0 0.661605 2.508395 -0.498802 11 1 0 0.191723 3.092854 0.278433 12 1 0 1.424532 3.053523 -1.033888 13 6 0 1.950690 0.886111 -2.634886 14 1 0 2.370377 1.879742 -2.555284 15 1 0 2.406662 0.295059 -3.416226 16 1 0 0.741299 -1.501182 -2.889501 17 8 0 -1.249436 -0.375410 -2.671536 18 16 0 -2.074720 0.562754 -1.894264 19 8 0 -2.338239 1.950935 -2.088899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479408 0.000000 3 C 2.505247 1.486974 0.000000 4 C 2.750715 2.511153 1.487690 0.000000 5 C 2.418956 2.883571 2.489366 1.392869 0.000000 6 C 1.387249 2.478421 2.866643 2.401993 1.410013 7 H 1.090442 2.191996 3.481582 3.837279 3.411230 8 H 3.400408 3.964546 3.462657 2.161074 1.084439 9 H 2.156150 3.454904 3.952998 3.387847 2.164655 10 C 2.460874 1.341378 2.490611 3.774714 4.204079 11 H 2.729055 2.134576 3.488871 4.645619 4.855355 12 H 3.466956 2.138104 2.778987 4.232260 4.902097 13 C 3.771402 2.498392 1.339983 2.458606 3.658636 14 H 4.232310 2.789075 2.135783 3.467677 4.575549 15 H 4.640763 3.495985 2.135895 2.722711 4.021612 16 H 3.828247 3.488105 2.211469 1.091715 2.167253 17 O 2.871505 2.945647 2.498514 1.917827 2.482984 18 S 2.326074 2.730110 3.042698 2.944954 3.135994 19 O 2.993967 3.050345 3.642069 4.025364 4.401590 6 7 8 9 10 6 C 0.000000 7 H 2.155559 0.000000 8 H 2.170872 4.306585 0.000000 9 H 1.090424 2.493330 2.494153 0.000000 10 C 3.660905 2.668756 5.277487 4.514436 0.000000 11 H 4.031973 2.483601 5.909417 4.697015 1.080035 12 H 4.574702 3.747647 5.959047 5.488929 1.079602 13 C 4.183993 4.664076 4.507227 5.261970 2.975970 14 H 4.885948 4.959219 5.483225 5.946966 2.746675 15 H 4.831213 5.604569 4.681650 5.889074 4.056530 16 H 3.397363 4.908669 2.513271 4.296905 4.668886 17 O 2.897424 3.717782 3.155594 3.738971 4.085239 18 S 2.834963 2.797127 3.939099 3.525126 3.635974 19 O 3.937059 3.114138 5.294940 4.617002 3.440673 11 12 13 14 15 11 H 0.000000 12 H 1.800986 0.000000 13 C 4.055996 2.745489 0.000000 14 H 3.774669 2.141736 1.081562 0.000000 15 H 5.136547 3.774816 1.080623 1.803817 0.000000 16 H 5.607407 4.965426 2.688239 3.767791 2.505466 17 O 4.775784 4.646459 3.439997 4.266412 3.790929 18 S 4.032218 4.380518 4.105728 4.682979 4.740339 19 O 3.648143 4.060442 4.452736 4.732192 5.197865 16 17 18 19 16 H 0.000000 17 O 2.297367 0.000000 18 S 3.630467 1.471529 0.000000 19 O 4.694851 2.633788 1.426314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954974 1.1016567 0.9364471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557126595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540158383E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877240 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833274 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863394 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838985 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.319880 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856825 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610829 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830054 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 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.345805 2 C 0.069570 3 C -0.021844 4 C 0.122760 5 C -0.339793 6 C -0.005661 7 H 0.167765 8 H 0.166726 9 H 0.136606 10 C -0.358005 11 H 0.161015 12 H 0.158951 13 C -0.319880 14 H 0.161127 15 H 0.156597 16 H 0.143175 17 O -0.610829 18 S 1.169946 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178040 2 C 0.069570 3 C -0.021844 4 C 0.265935 5 C -0.173067 6 C 0.130945 10 C -0.038040 13 C -0.002156 17 O -0.610829 18 S 1.169946 19 O -0.612420 APT charges: 1 1 C -0.604806 2 C 0.124517 3 C -0.021271 4 C 0.317535 5 C -0.749261 6 C 0.316034 7 H 0.180115 8 H 0.217132 9 H 0.156109 10 C -0.441870 11 H 0.213617 12 H 0.158399 13 C -0.384225 14 H 0.162701 15 H 0.211953 16 H 0.142617 17 O -0.518535 18 S 1.197310 19 O -0.678067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424691 2 C 0.124517 3 C -0.021271 4 C 0.460152 5 C -0.532129 6 C 0.472143 10 C -0.069853 13 C -0.009571 17 O -0.518535 18 S 1.197310 19 O -0.678067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6157 Y= -1.0777 Z= 1.4843 Tot= 1.9348 N-N= 3.495557126595D+02 E-N=-6.274452718002D+02 KE=-3.453929693035D+01 Exact polarizability: 93.856 -11.209 130.084 -19.076 6.224 92.202 Approx polarizability: 69.755 -17.918 123.299 -17.780 5.508 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001912 0.000004091 -0.000000539 2 6 0.000000938 0.000001096 -0.000000708 3 6 0.000003118 -0.000000607 0.000002486 4 6 -0.000001664 0.000002166 -0.000006558 5 6 -0.000002502 -0.000000263 0.000006106 6 6 -0.000000236 -0.000007059 -0.000001363 7 1 -0.000000369 0.000000469 -0.000000060 8 1 0.000000475 -0.000000086 0.000000934 9 1 0.000000751 -0.000000382 0.000000048 10 6 -0.000000729 -0.000000240 -0.000001172 11 1 -0.000000067 0.000000049 -0.000000092 12 1 0.000000316 -0.000000244 0.000000338 13 6 -0.000001892 0.000000811 -0.000000910 14 1 0.000000187 -0.000000247 0.000000264 15 1 -0.000000168 0.000000014 -0.000000042 16 1 0.000001224 -0.000000904 0.000000969 17 8 0.000002508 -0.000002184 -0.000005521 18 16 0.000001343 0.000003046 0.000006050 19 8 -0.000001322 0.000000476 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007059 RMS 0.000002254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** 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 -0.235140 0.102647 1.458077 2 6 0 0.823317 0.803946 0.698589 3 6 0 1.466572 0.000436 -0.374449 4 6 0 0.927911 -1.379328 -0.532209 5 6 0 0.438682 -2.052265 0.597653 6 6 0 -0.168082 -1.283908 1.599769 7 1 0 -0.778749 0.700819 2.189991 8 1 0 0.393557 -3.135223 0.621230 9 1 0 -0.687808 -1.777902 2.421434 10 6 0 1.164929 2.070996 0.975453 11 1 0 0.693674 2.655657 1.751607 12 1 0 1.929898 2.615302 0.442783 13 6 0 2.454315 0.447482 -1.161136 14 1 0 2.879048 1.438933 -1.077225 15 1 0 2.907634 -0.142781 -1.944635 16 1 0 1.227818 -1.934557 -1.423820 17 8 0 -0.727521 -0.819916 -1.190908 18 16 0 -1.568351 0.124238 -0.414273 19 8 0 -1.833211 1.512902 -0.615947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479519 0.000000 3 C 2.502883 1.486881 0.000000 4 C 2.740470 2.508484 1.489561 0.000000 5 C 2.416197 2.883760 2.493014 1.403130 0.000000 6 C 1.395388 2.480753 2.866910 2.399091 1.400990 7 H 1.090421 2.191240 3.479706 3.827541 3.405459 8 H 3.402848 3.963299 3.460505 2.167746 1.084155 9 H 2.160886 3.452193 3.952316 3.390194 2.161118 10 C 2.463234 1.341181 2.490069 3.772792 4.203742 11 H 2.732529 2.134124 3.488220 4.642390 4.853983 12 H 3.468666 2.137981 2.778500 4.232216 4.902436 13 C 3.769928 2.499159 1.339538 2.462254 3.661263 14 H 4.232208 2.789758 2.135007 3.470818 4.577014 15 H 4.638504 3.496756 2.136037 2.728242 4.025553 16 H 3.820442 3.488214 2.214132 1.092334 2.173233 17 O 2.847927 2.934660 2.480651 1.867427 2.465291 18 S 2.298611 2.724068 3.037708 2.916495 3.128792 19 O 2.973924 3.047583 3.637917 3.999475 4.398264 6 7 8 9 10 6 C 0.000000 7 H 2.158800 0.000000 8 H 2.168029 4.307033 0.000000 9 H 1.090540 2.491164 2.500481 0.000000 10 C 3.663614 2.670276 5.274961 4.509714 0.000000 11 H 4.035572 2.486282 5.907801 4.691866 1.079965 12 H 4.576458 3.748966 5.954891 5.483400 1.079436 13 C 4.182974 4.663361 4.501036 5.259285 2.977134 14 H 4.885198 4.959737 5.475885 5.942315 2.747943 15 H 4.829597 5.603233 4.675356 5.887562 4.057677 16 H 3.393225 4.902158 2.513925 4.298854 4.669574 17 O 2.883772 3.707525 3.146635 3.737423 4.078218 18 S 2.828426 2.781745 3.942770 3.526291 3.632083 19 O 3.937536 3.105584 5.300393 4.622447 3.439894 11 12 13 14 15 11 H 0.000000 12 H 1.800804 0.000000 13 C 4.057088 2.747183 0.000000 14 H 3.776051 2.143631 1.081857 0.000000 15 H 5.137614 3.776606 1.080639 1.804172 0.000000 16 H 5.607023 4.967730 2.692101 3.771886 2.510676 17 O 4.770513 4.640210 3.425093 4.257072 3.773721 18 S 4.026893 4.379234 4.104161 4.684793 4.737906 19 O 3.646415 4.061672 4.451430 4.735360 5.194450 16 17 18 19 16 H 0.000000 17 O 2.262747 0.000000 18 S 3.616128 1.483774 0.000000 19 O 4.680548 2.644838 1.428009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978604 1.1073762 0.9394681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8886423143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.950297 -0.826797 2.784177 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) = 0.907876414817E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002869912 0.001043503 -0.003505709 2 6 -0.000019762 0.000191906 0.000053330 3 6 -0.000016468 0.000348605 -0.000209950 4 6 -0.005358955 0.002575580 -0.003269571 5 6 -0.001047549 0.000015467 0.001272735 6 6 0.000257468 -0.001367957 -0.000539128 7 1 -0.000059750 -0.000025156 -0.000092625 8 1 0.000317698 0.000081011 0.000072879 9 1 0.000279996 0.000107778 0.000123347 10 6 0.000115710 0.000010045 0.000180496 11 1 -0.000011305 0.000006447 -0.000000125 12 1 0.000038762 -0.000007314 0.000048222 13 6 0.000148660 -0.000215297 0.000116249 14 1 0.000086213 -0.000065062 0.000067779 15 1 -0.000028463 -0.000001921 -0.000019831 16 1 -0.000169502 0.000031267 -0.000099190 17 8 0.006066967 -0.002663694 0.001567779 18 16 0.001630607 -0.000038675 0.004313633 19 8 0.000639585 -0.000026531 -0.000080318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066967 RMS 0.001574324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 0.30519 # 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 -0.247727 0.105710 1.442806 2 6 0 0.823232 0.804725 0.698703 3 6 0 1.466088 0.002177 -0.375232 4 6 0 0.904103 -1.369029 -0.545357 5 6 0 0.434711 -2.051451 0.601830 6 6 0 -0.166972 -1.288198 1.597317 7 1 0 -0.782873 0.699787 2.184319 8 1 0 0.409658 -3.134813 0.625351 9 1 0 -0.675415 -1.774303 2.430736 10 6 0 1.165536 2.071201 0.976243 11 1 0 0.692975 2.656043 1.751378 12 1 0 1.932084 2.614908 0.445569 13 6 0 2.455198 0.446597 -1.160782 14 1 0 2.884260 1.436171 -1.073187 15 1 0 2.906134 -0.142907 -1.946254 16 1 0 1.214979 -1.931322 -1.429830 17 8 0 -0.708150 -0.827727 -1.184878 18 16 0 -1.565244 0.123647 -0.407502 19 8 0 -1.831088 1.512888 -0.616264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479617 0.000000 3 C 2.500629 1.486837 0.000000 4 C 2.730267 2.505880 1.491635 0.000000 5 C 2.413774 2.884107 2.497154 1.414944 0.000000 6 C 1.404768 2.483614 2.867560 2.396828 1.391248 7 H 1.090482 2.190352 3.477900 3.817986 3.399426 8 H 3.406079 3.961866 3.458022 2.175551 1.083907 9 H 2.166418 3.449241 3.951629 3.393560 2.157333 10 C 2.465391 1.340955 2.489513 3.770781 4.203635 11 H 2.735751 2.133651 3.487575 4.639048 4.852696 12 H 3.470178 2.137847 2.777990 4.232072 4.903208 13 C 3.768379 2.499851 1.339006 2.465997 3.664616 14 H 4.231985 2.790369 2.134173 3.474015 4.579245 15 H 4.636204 3.497469 2.136093 2.733866 4.030286 16 H 3.813273 3.488564 2.216676 1.093211 2.179654 17 O 2.826308 2.925390 2.464057 1.816963 2.448665 18 S 2.271522 2.718892 3.033936 2.888729 3.122439 19 O 2.954142 3.045661 3.634792 3.973883 4.395693 6 7 8 9 10 6 C 0.000000 7 H 2.162404 0.000000 8 H 2.164996 4.307745 0.000000 9 H 1.090596 2.488652 2.507546 0.000000 10 C 3.666997 2.671428 5.272291 4.504725 0.000000 11 H 4.039836 2.488474 5.906117 4.686361 1.079903 12 H 4.578951 3.749925 5.950579 5.477692 1.079272 13 C 4.182391 4.662501 4.494552 5.256627 2.978160 14 H 4.885059 4.959988 5.468326 5.937669 2.749080 15 H 4.828309 5.601834 4.668731 5.886169 4.058687 16 H 3.389250 4.896553 2.514100 4.301420 4.670313 17 O 2.871501 3.700050 3.138323 3.737612 4.072459 18 S 2.822724 2.767956 3.947731 3.528400 3.628343 19 O 3.938948 3.098896 5.306945 4.628759 3.439121 11 12 13 14 15 11 H 0.000000 12 H 1.800617 0.000000 13 C 4.058048 2.748742 0.000000 14 H 3.777299 2.145386 1.082139 0.000000 15 H 5.138548 3.778244 1.080659 1.804497 0.000000 16 H 5.606825 4.969866 2.695372 3.775408 2.514982 17 O 4.766697 4.634752 3.410462 4.247719 3.756557 18 S 4.021610 4.377832 4.103130 4.686571 4.736246 19 O 3.644644 4.062438 4.450362 4.738057 5.191513 16 17 18 19 16 H 0.000000 17 O 2.230773 0.000000 18 S 3.605231 1.498010 0.000000 19 O 4.669368 2.657591 1.429771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2997980 1.1126212 0.9421246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1833759092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000178 0.000029 0.000082 Rot= 1.000000 0.000017 -0.000042 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755482546236E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006324054 0.002158352 -0.007773276 2 6 0.000129894 0.000397249 0.000162973 3 6 0.000068638 0.000739053 -0.000367614 4 6 -0.011913870 0.005620939 -0.007065446 5 6 -0.002112796 -0.000096364 0.002513172 6 6 0.000392325 -0.002793702 -0.000875246 7 1 -0.000122889 -0.000063837 -0.000204881 8 1 0.000725327 0.000179674 0.000161955 9 1 0.000636573 0.000252170 0.000287307 10 6 0.000250823 0.000037521 0.000378803 11 1 -0.000029710 0.000021837 -0.000004538 12 1 0.000083807 -0.000008312 0.000089172 13 6 0.000351092 -0.000419518 0.000236373 14 1 0.000179195 -0.000128801 0.000133486 15 1 -0.000064158 0.000002049 -0.000045476 16 1 -0.000348582 0.000086849 -0.000160028 17 8 0.013445584 -0.006109960 0.003013497 18 16 0.003284868 0.000008832 0.009697316 19 8 0.001367933 0.000115969 -0.000177550 ------------------------------------------------------------------- Cartesian Forces: Max 0.013445584 RMS 0.003466324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61018 # 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 -0.260145 0.109154 1.427546 2 6 0 0.823507 0.805409 0.699005 3 6 0 1.466050 0.003734 -0.375785 4 6 0 0.880511 -1.358439 -0.558651 5 6 0 0.430716 -2.050986 0.606365 6 6 0 -0.165998 -1.292932 1.595212 7 1 0 -0.786151 0.698707 2.179363 8 1 0 0.426741 -3.134232 0.629481 9 1 0 -0.662282 -1.770252 2.440605 10 6 0 1.166104 2.071402 0.976969 11 1 0 0.692270 2.656483 1.751091 12 1 0 1.933961 2.614653 0.447947 13 6 0 2.456029 0.445820 -1.160435 14 1 0 2.888896 1.433701 -1.069749 15 1 0 2.904743 -0.142958 -1.947736 16 1 0 1.205134 -1.928811 -1.434406 17 8 0 -0.688649 -0.836300 -1.180110 18 16 0 -1.562645 0.123378 -0.400513 19 8 0 -1.829084 1.513188 -0.616556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479812 0.000000 3 C 2.498572 1.486848 0.000000 4 C 2.720276 2.503435 1.493925 0.000000 5 C 2.412018 2.884763 2.501682 1.428005 0.000000 6 C 1.415211 2.487035 2.868755 2.395537 1.381496 7 H 1.090636 2.189485 3.476231 3.808719 3.393509 8 H 3.410025 3.960180 3.455077 2.184263 1.083500 9 H 2.172595 3.445978 3.950807 3.397843 2.153577 10 C 2.467311 1.340662 2.489008 3.768754 4.203835 11 H 2.738733 2.133210 3.487035 4.635725 4.851708 12 H 3.471489 2.137640 2.777476 4.231839 4.904389 13 C 3.766774 2.500390 1.338347 2.469768 3.668449 14 H 4.231709 2.790891 2.133279 3.477194 4.582035 15 H 4.633854 3.498026 2.135974 2.739428 4.035444 16 H 3.806720 3.488989 2.218893 1.094373 2.186184 17 O 2.806665 2.917687 2.448535 1.766665 2.433091 18 S 2.244662 2.714374 3.031158 2.861783 3.116914 19 O 2.934490 3.044321 3.632399 3.948607 4.393810 6 7 8 9 10 6 C 0.000000 7 H 2.166206 0.000000 8 H 2.162027 4.308673 0.000000 9 H 1.090331 2.485830 2.515270 0.000000 10 C 3.670894 2.672329 5.269348 4.499281 0.000000 11 H 4.044602 2.490388 5.904312 4.680409 1.079863 12 H 4.582059 3.750688 5.945952 5.471614 1.079162 13 C 4.182329 4.661538 4.487603 5.253792 2.979081 14 H 4.885583 4.960133 5.460366 5.932855 2.750224 15 H 4.827460 5.600362 4.661573 5.884666 4.059576 16 H 3.385695 4.891667 2.513676 4.304428 4.670970 17 O 2.860784 3.694836 3.130368 3.739323 4.067903 18 S 2.817707 2.754942 3.953551 3.531068 3.624683 19 O 3.941075 3.093258 5.314119 4.635583 3.438324 11 12 13 14 15 11 H 0.000000 12 H 1.800481 0.000000 13 C 4.058924 2.750143 0.000000 14 H 3.778558 2.147079 1.082361 0.000000 15 H 5.139381 3.779700 1.080670 1.804707 0.000000 16 H 5.606724 4.971671 2.697901 3.778163 2.518223 17 O 4.764285 4.630090 3.396060 4.238386 3.739310 18 S 4.016300 4.376367 4.102583 4.688394 4.735228 19 O 3.642815 4.062868 4.449412 4.740363 5.188832 16 17 18 19 16 H 0.000000 17 O 2.201060 0.000000 18 S 3.597363 1.514141 0.000000 19 O 4.660763 2.671755 1.431515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3013397 1.1174160 0.9444575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4438279861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000229 0.000031 0.000101 Rot= 1.000000 0.000025 -0.000044 -0.000037 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) = 0.485400770293E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009914390 0.002881403 -0.012186858 2 6 0.000400658 0.000588600 0.000229906 3 6 0.000143690 0.001147255 -0.000431816 4 6 -0.018681195 0.008451322 -0.010560827 5 6 -0.002891170 -0.000145351 0.003199545 6 6 0.000331301 -0.003662866 -0.000981615 7 1 -0.000213314 -0.000091932 -0.000340453 8 1 0.001179013 0.000213822 0.000253426 9 1 0.000991082 0.000386319 0.000542761 10 6 0.000401299 0.000102305 0.000598945 11 1 -0.000054294 0.000043361 -0.000014943 12 1 0.000136364 -0.000009946 0.000135250 13 6 0.000632662 -0.000591702 0.000326040 14 1 0.000284705 -0.000182836 0.000200894 15 1 -0.000102661 0.000005981 -0.000081207 16 1 -0.000533987 0.000174392 -0.000175580 17 8 0.020886095 -0.009679255 0.004042599 18 16 0.004869655 -0.000057426 0.015574207 19 8 0.002134486 0.000426554 -0.000330274 ------------------------------------------------------------------- Cartesian Forces: Max 0.020886095 RMS 0.005371584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.91524 # 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 -0.272632 0.112617 1.412173 2 6 0 0.824008 0.806085 0.699299 3 6 0 1.466186 0.005214 -0.376248 4 6 0 0.857004 -1.347862 -0.571806 5 6 0 0.426961 -2.050759 0.610593 6 6 0 -0.165332 -1.297476 1.593576 7 1 0 -0.789550 0.697698 2.174201 8 1 0 0.444557 -3.133434 0.633520 9 1 0 -0.648560 -1.765728 2.450922 10 6 0 1.166647 2.071598 0.977720 11 1 0 0.691462 2.657045 1.750719 12 1 0 1.935864 2.614396 0.450241 13 6 0 2.456872 0.445083 -1.160066 14 1 0 2.893402 1.431279 -1.066579 15 1 0 2.903289 -0.142975 -1.949200 16 1 0 1.196799 -1.926412 -1.438062 17 8 0 -0.669105 -0.845255 -1.176249 18 16 0 -1.560282 0.123225 -0.393191 19 8 0 -1.827058 1.513655 -0.616885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480441 0.000000 3 C 2.496692 1.486804 0.000000 4 C 2.710211 2.501256 1.496717 0.000000 5 C 2.410841 2.885667 2.506166 1.441203 0.000000 6 C 1.425757 2.490682 2.870376 2.395117 1.372772 7 H 1.090968 2.188756 3.474575 3.799475 3.388036 8 H 3.414309 3.958297 3.451734 2.193442 1.083060 9 H 2.179106 3.442508 3.949844 3.402677 2.150535 10 C 2.469389 1.340315 2.488553 3.766911 4.204253 11 H 2.741934 2.132863 3.486602 4.632581 4.851110 12 H 3.472990 2.137345 2.776961 4.231785 4.905728 13 C 3.765253 2.500760 1.337652 2.473920 3.672192 14 H 4.231649 2.791341 2.132409 3.480711 4.584848 15 H 4.631482 3.498381 2.135744 2.745223 4.040344 16 H 3.800093 3.489101 2.220630 1.095710 2.192054 17 O 2.788304 2.911011 2.433673 1.716675 2.418141 18 S 2.217543 2.710105 3.028816 2.835361 3.111740 19 O 2.914829 3.043213 3.630256 3.923583 4.392306 6 7 8 9 10 6 C 0.000000 7 H 2.169677 0.000000 8 H 2.159725 4.309790 0.000000 9 H 1.089867 2.482926 2.523583 0.000000 10 C 3.674794 2.673177 5.266141 4.493370 0.000000 11 H 4.049324 2.492342 5.902435 4.674063 1.079851 12 H 4.585300 3.751486 5.940970 5.465112 1.079147 13 C 4.182703 4.660515 4.480194 5.250773 2.979993 14 H 4.886551 4.960336 5.451952 5.927830 2.751518 15 H 4.827066 5.598770 4.653885 5.883029 4.060433 16 H 3.382571 4.886715 2.512811 4.307594 4.671295 17 O 2.851355 3.690627 3.122702 3.742200 4.064185 18 S 2.812743 2.741451 3.959715 3.533888 3.621008 19 O 3.943341 3.087454 5.321577 4.642699 3.437490 11 12 13 14 15 11 H 0.000000 12 H 1.800444 0.000000 13 C 4.059817 2.751446 0.000000 14 H 3.779976 2.148811 1.082535 0.000000 15 H 5.140204 3.781048 1.080664 1.804825 0.000000 16 H 5.606404 4.973011 2.699825 3.780284 2.520717 17 O 4.762813 4.626069 3.381858 4.229195 3.721914 18 S 4.010853 4.374968 4.102342 4.690390 4.734500 19 O 3.640856 4.063246 4.448477 4.742547 5.186103 16 17 18 19 16 H 0.000000 17 O 2.172336 0.000000 18 S 3.590859 1.531447 0.000000 19 O 4.653182 2.686671 1.433354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3026936 1.1219352 0.9466032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6872878100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000255 0.000039 0.000108 Rot= 1.000000 0.000030 -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) = 0.109000199649E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013031161 0.003288653 -0.015974834 2 6 0.000643763 0.000759014 0.000190168 3 6 0.000168989 0.001456704 -0.000499079 4 6 -0.024082462 0.010591627 -0.013097927 5 6 -0.003318514 -0.000144763 0.003386895 6 6 0.000111410 -0.004005752 -0.000910633 7 1 -0.000344589 -0.000097375 -0.000503272 8 1 0.001607280 0.000262231 0.000319901 9 1 0.001319428 0.000528305 0.000792134 10 6 0.000523115 0.000148162 0.000854267 11 1 -0.000083540 0.000067260 -0.000030383 12 1 0.000196072 -0.000023862 0.000196933 13 6 0.000904739 -0.000759669 0.000437722 14 1 0.000393451 -0.000246242 0.000266454 15 1 -0.000145604 0.000007032 -0.000116487 16 1 -0.000647927 0.000242282 -0.000187597 17 8 0.026726688 -0.012578469 0.004276603 18 16 0.006146206 -0.000152138 0.021131034 19 8 0.002912656 0.000656999 -0.000531900 ------------------------------------------------------------------- Cartesian Forces: Max 0.026726688 RMS 0.006928210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.22034 # 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 -0.285417 0.115914 1.396489 2 6 0 0.824615 0.806793 0.699466 3 6 0 1.466339 0.006648 -0.376707 4 6 0 0.833618 -1.337465 -0.584616 5 6 0 0.423573 -2.050625 0.614230 6 6 0 -0.165012 -1.301511 1.592367 7 1 0 -0.793776 0.696852 2.168154 8 1 0 0.463408 -3.132258 0.637465 9 1 0 -0.633984 -1.760531 2.461799 10 6 0 1.167176 2.071766 0.978576 11 1 0 0.690461 2.657756 1.750240 12 1 0 1.938080 2.613987 0.452804 13 6 0 2.457770 0.444314 -1.159635 14 1 0 2.898194 1.428632 -1.063358 15 1 0 2.901630 -0.143002 -1.950735 16 1 0 1.189396 -1.923924 -1.441067 17 8 0 -0.649696 -0.854354 -1.173227 18 16 0 -1.557999 0.123090 -0.385387 19 8 0 -1.824880 1.514162 -0.617299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481663 0.000000 3 C 2.494958 1.486671 0.000000 4 C 2.699876 2.499358 1.500067 0.000000 5 C 2.410080 2.886683 2.510317 1.453949 0.000000 6 C 1.435952 2.494309 2.872254 2.395373 1.365414 7 H 1.091506 2.188223 3.472870 3.790067 3.383083 8 H 3.418695 3.956064 3.447775 2.202685 1.082616 9 H 2.185733 3.438674 3.948595 3.407856 2.148509 10 C 2.471848 1.339928 2.488173 3.765327 4.204735 11 H 2.745621 2.132648 3.486297 4.629669 4.850835 12 H 3.474888 2.136959 2.776480 4.232026 4.906973 13 C 3.763867 2.500969 1.336960 2.478558 3.675497 14 H 4.231956 2.791767 2.131604 3.484675 4.587296 15 H 4.629062 3.498524 2.135420 2.751308 4.044606 16 H 3.793117 3.488806 2.221862 1.097279 2.196995 17 O 2.770842 2.905165 2.419375 1.667357 2.403742 18 S 2.189658 2.705772 3.026591 2.809403 3.106589 19 O 2.894890 3.042050 3.628031 3.898777 4.390890 6 7 8 9 10 6 C 0.000000 7 H 2.172632 0.000000 8 H 2.158329 4.311103 0.000000 9 H 1.089287 2.480019 2.532607 0.000000 10 C 3.678377 2.674101 5.262463 4.486717 0.000000 11 H 4.053708 2.494545 5.900346 4.667090 1.079865 12 H 4.588324 3.752448 5.935325 5.457836 1.079227 13 C 4.183349 4.659454 4.472015 5.247387 2.980970 14 H 4.887718 4.960728 5.442674 5.922312 2.753096 15 H 4.827008 5.597020 4.645359 5.881107 4.061329 16 H 3.379873 4.881385 2.511459 4.310890 4.671264 17 O 2.843129 3.686710 3.115518 3.746307 4.061214 18 S 2.807385 2.726502 3.966056 3.536708 3.617224 19 O 3.945352 3.080572 5.329157 4.650021 3.436589 11 12 13 14 15 11 H 0.000000 12 H 1.800503 0.000000 13 C 4.060799 2.752729 0.000000 14 H 3.781689 2.150728 1.082647 0.000000 15 H 5.141083 3.782382 1.080644 1.804850 0.000000 16 H 5.605816 4.973923 2.701209 3.781837 2.522537 17 O 4.762101 4.622764 3.367947 4.220382 3.704384 18 S 4.005122 4.373750 4.102321 4.692732 4.733857 19 O 3.638680 4.063816 4.447448 4.744862 5.183063 16 17 18 19 16 H 0.000000 17 O 2.144289 0.000000 18 S 3.585094 1.549549 0.000000 19 O 4.645954 2.701848 1.435302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3040282 1.1262790 0.9486485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9246413548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000278 0.000049 0.000112 Rot= 1.000000 0.000036 -0.000042 -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) = -0.342809941174E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015308231 0.003332752 -0.018701798 2 6 0.000743776 0.000893283 0.000017536 3 6 0.000076344 0.001630620 -0.000586354 4 6 -0.026983645 0.011612197 -0.014220602 5 6 -0.003322757 -0.000052192 0.003071329 6 6 -0.000213108 -0.003743157 -0.000724869 7 1 -0.000509894 -0.000079001 -0.000685628 8 1 0.001939867 0.000347589 0.000354514 9 1 0.001584237 0.000672317 0.000965707 10 6 0.000602932 0.000146121 0.001145767 11 1 -0.000116515 0.000088106 -0.000050121 12 1 0.000262057 -0.000053305 0.000276875 13 6 0.001148403 -0.000943794 0.000569601 14 1 0.000499013 -0.000312760 0.000328845 15 1 -0.000189537 0.000003714 -0.000148397 16 1 -0.000680868 0.000288507 -0.000183388 17 8 0.029726019 -0.014157990 0.003602621 18 16 0.007065166 -0.000359668 0.025747848 19 8 0.003676741 0.000686659 -0.000779485 ------------------------------------------------------------------- Cartesian Forces: Max 0.029726019 RMS 0.007879139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.52544 # 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 -0.298777 0.118970 1.380182 2 6 0 0.825207 0.807559 0.699422 3 6 0 1.466393 0.008060 -0.377224 4 6 0 0.810610 -1.327393 -0.596916 5 6 0 0.420605 -2.050435 0.617184 6 6 0 -0.165031 -1.304857 1.591477 7 1 0 -0.799400 0.696260 2.160640 8 1 0 0.483645 -3.130485 0.641382 9 1 0 -0.618230 -1.754408 2.473318 10 6 0 1.167704 2.071877 0.979624 11 1 0 0.689167 2.658624 1.749626 12 1 0 1.940864 2.613280 0.455994 13 6 0 2.458771 0.443439 -1.159109 14 1 0 2.903622 1.425530 -1.059811 15 1 0 2.899658 -0.143084 -1.952423 16 1 0 1.182697 -1.921278 -1.443582 17 8 0 -0.630722 -0.863384 -1.171139 18 16 0 -1.555677 0.122899 -0.376887 19 8 0 -1.822405 1.514598 -0.617844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483552 0.000000 3 C 2.493311 1.486433 0.000000 4 C 2.689168 2.497744 1.503912 0.000000 5 C 2.409563 2.887662 2.513945 1.465924 0.000000 6 C 1.445620 2.497726 2.874209 2.396133 1.359449 7 H 1.092246 2.187898 3.471051 3.780400 3.378609 8 H 3.423006 3.953255 3.442937 2.211658 1.082159 9 H 2.192383 3.434224 3.946839 3.413249 2.147567 10 C 2.474845 1.339521 2.487889 3.764045 4.205113 11 H 2.749975 2.132575 3.486124 4.627023 4.850751 12 H 3.477312 2.136487 2.776068 4.232612 4.907892 13 C 3.762625 2.501050 1.336306 2.483615 3.678144 14 H 4.232732 2.792239 2.130909 3.489062 4.589119 15 H 4.626544 3.498478 2.135028 2.757554 4.048033 16 H 3.785633 3.488096 2.222599 1.099086 2.200960 17 O 2.753987 2.900134 2.405745 1.619406 2.390080 18 S 2.160349 2.701075 3.024251 2.784075 3.101169 19 O 2.874252 3.040549 3.625430 3.874289 4.389287 6 7 8 9 10 6 C 0.000000 7 H 2.175049 0.000000 8 H 2.157865 4.312578 0.000000 9 H 1.088636 2.477168 2.542382 0.000000 10 C 3.681424 2.675186 5.258034 4.478966 0.000000 11 H 4.057567 2.497126 5.897816 4.659170 1.079894 12 H 4.590851 3.753643 5.928634 5.449336 1.079390 13 C 4.184089 4.658362 4.462715 5.243376 2.982087 14 H 4.888862 4.961403 5.432092 5.915949 2.755081 15 H 4.827138 5.595071 4.635678 5.878697 4.062341 16 H 3.377563 4.875513 2.509568 4.314312 4.670914 17 O 2.836162 3.682620 3.109147 3.751819 4.059048 18 S 2.801222 2.709196 3.972432 3.539316 3.613231 19 O 3.946810 3.071837 5.336694 4.657436 3.435580 11 12 13 14 15 11 H 0.000000 12 H 1.800634 0.000000 13 C 4.061930 2.754087 0.000000 14 H 3.783817 2.152980 1.082707 0.000000 15 H 5.142081 3.783822 1.080619 1.804805 0.000000 16 H 5.604966 4.974477 2.702069 3.782854 2.523657 17 O 4.762091 4.620369 3.354535 4.212257 3.686845 18 S 3.998910 4.372812 4.102488 4.695591 4.733188 19 O 3.636165 4.064778 4.446214 4.747483 5.179468 16 17 18 19 16 H 0.000000 17 O 2.117039 0.000000 18 S 3.579830 1.568161 0.000000 19 O 4.638719 2.716806 1.437369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054940 1.1305148 0.9506528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1630327183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000305 0.000061 0.000115 Rot= 1.000000 0.000041 -0.000038 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.828210796840E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016591987 0.003065178 -0.020224389 2 6 0.000627791 0.000982700 -0.000268626 3 6 -0.000126846 0.001672371 -0.000686792 4 6 -0.026776719 0.011340094 -0.013815337 5 6 -0.002956108 0.000180953 0.002446981 6 6 -0.000540250 -0.002974489 -0.000567838 7 1 -0.000689314 -0.000039113 -0.000865092 8 1 0.002134978 0.000461594 0.000362805 9 1 0.001757747 0.000809167 0.001029661 10 6 0.000639346 0.000076365 0.001462167 11 1 -0.000151553 0.000101272 -0.000070703 12 1 0.000331373 -0.000096506 0.000373563 13 6 0.001352559 -0.001148930 0.000711913 14 1 0.000590782 -0.000377375 0.000384537 15 1 -0.000227868 -0.000004419 -0.000172334 16 1 -0.000628973 0.000302878 -0.000162505 17 8 0.029281620 -0.014120097 0.002024771 18 16 0.007558932 -0.000699923 0.029096447 19 8 0.004414490 0.000468278 -0.001059227 ------------------------------------------------------------------- Cartesian Forces: Max 0.029281620 RMS 0.008125905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.83054 # 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 -0.313071 0.121790 1.362801 2 6 0 0.825638 0.808408 0.699075 3 6 0 1.466262 0.009467 -0.377844 4 6 0 0.788547 -1.317848 -0.608526 5 6 0 0.418095 -2.050026 0.619491 6 6 0 -0.165355 -1.307401 1.590739 7 1 0 -0.807000 0.696027 2.151047 8 1 0 0.505723 -3.127873 0.645443 9 1 0 -0.600887 -1.747000 2.485577 10 6 0 1.168246 2.071884 0.980970 11 1 0 0.687444 2.659640 1.748840 12 1 0 1.944521 2.612100 0.460264 13 6 0 2.459940 0.442368 -1.158441 14 1 0 2.910042 1.421731 -1.055672 15 1 0 2.897281 -0.143286 -1.954334 16 1 0 1.176774 -1.918535 -1.445690 17 8 0 -0.612688 -0.872096 -1.170279 18 16 0 -1.553236 0.122583 -0.367375 19 8 0 -1.819432 1.514846 -0.618580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486147 0.000000 3 C 2.491684 1.486089 0.000000 4 C 2.678106 2.496430 1.508071 0.000000 5 C 2.409128 2.888437 2.516912 1.476938 0.000000 6 C 1.454772 2.500756 2.876045 2.397249 1.354706 7 H 1.093182 2.187775 3.469060 3.770505 3.374511 8 H 3.427146 3.949624 3.436953 2.220048 1.081714 9 H 2.199054 3.428801 3.944295 3.418797 2.147656 10 C 2.478499 1.339110 2.487721 3.763104 4.205180 11 H 2.755130 2.132643 3.486081 4.624696 4.850663 12 H 3.480365 2.135939 2.775763 4.233567 4.908233 13 C 3.761518 2.501058 1.335713 2.488839 3.679973 14 H 4.234066 2.792855 2.130362 3.493705 4.590106 15 H 4.623852 3.498286 2.134589 2.763613 4.050507 16 H 3.777590 3.487052 2.222901 1.101085 2.204055 17 O 2.737531 2.896094 2.393144 1.574078 2.377669 18 S 2.128737 2.695684 3.021635 2.759881 3.095203 19 O 2.852297 3.038365 3.622142 3.850431 4.387216 6 7 8 9 10 6 C 0.000000 7 H 2.177011 0.000000 8 H 2.158251 4.314196 0.000000 9 H 1.087966 2.474424 2.552937 0.000000 10 C 3.683731 2.676501 5.252522 4.469625 0.000000 11 H 4.060748 2.500182 5.894558 4.649845 1.079931 12 H 4.592607 3.755124 5.920449 5.439003 1.079616 13 C 4.184716 4.657247 4.451918 5.238402 2.983433 14 H 4.889756 4.962469 5.419727 5.908293 2.757619 15 H 4.827261 5.592880 4.624516 5.875534 4.063564 16 H 3.375603 4.869067 2.507119 4.317912 4.670353 17 O 2.830692 3.678039 3.104225 3.759106 4.057908 18 S 2.793793 2.688523 3.978765 3.541419 3.608915 19 O 3.947422 3.060444 5.344056 4.664792 3.434395 11 12 13 14 15 11 H 0.000000 12 H 1.800814 0.000000 13 C 4.063289 2.755649 0.000000 14 H 3.786508 2.155753 1.082731 0.000000 15 H 5.143274 3.785524 1.080604 1.804726 0.000000 16 H 5.603941 4.974812 2.702386 3.783347 2.523961 17 O 4.762852 4.619266 3.342005 4.205283 3.669576 18 S 3.991951 4.372298 4.102880 4.699190 4.732466 19 O 3.633133 4.066352 4.444624 4.750542 5.175039 16 17 18 19 16 H 0.000000 17 O 2.091185 0.000000 18 S 3.575175 1.587033 0.000000 19 O 4.631357 2.730952 1.439570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072405 1.1346748 0.9526517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4056229432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000340 0.000075 0.000119 Rot= 1.000000 0.000049 -0.000032 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130362672160E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016833939 0.002589366 -0.020529938 2 6 0.000269082 0.001028954 -0.000635249 3 6 -0.000380906 0.001606828 -0.000777668 4 6 -0.023411748 0.009817356 -0.012051292 5 6 -0.002285027 0.000529514 0.001732701 6 6 -0.000798462 -0.001849586 -0.000526947 7 1 -0.000853897 0.000018067 -0.001006632 8 1 0.002167193 0.000597057 0.000358056 9 1 0.001822520 0.000933129 0.000960484 10 6 0.000635656 -0.000073724 0.001789821 11 1 -0.000185996 0.000102524 -0.000088558 12 1 0.000397491 -0.000150426 0.000482758 13 6 0.001517844 -0.001362335 0.000852210 14 1 0.000654042 -0.000434503 0.000425280 15 1 -0.000251836 -0.000016957 -0.000181989 16 1 -0.000496134 0.000277222 -0.000126246 17 8 0.025419954 -0.012482459 -0.000331285 18 16 0.007495788 -0.001148052 0.031008197 19 8 0.005118373 0.000018026 -0.001353705 ------------------------------------------------------------------- Cartesian Forces: Max 0.031008197 RMS 0.007712342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13562 # 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 -0.328716 0.124430 1.343805 2 6 0 0.825695 0.809379 0.698287 3 6 0 1.465884 0.010889 -0.378613 4 6 0 0.768478 -1.309189 -0.619167 5 6 0 0.416152 -2.049212 0.621237 6 6 0 -0.165951 -1.308969 1.589938 7 1 0 -0.817287 0.696310 2.138647 8 1 0 0.530207 -3.124125 0.650002 9 1 0 -0.581463 -1.737778 2.498653 10 6 0 1.168820 2.071698 0.982783 11 1 0 0.685075 2.660774 1.747848 12 1 0 1.949503 2.610179 0.466298 13 6 0 2.461373 0.440981 -1.157565 14 1 0 2.917880 1.416934 -1.050645 15 1 0 2.894428 -0.143711 -1.956517 16 1 0 1.171976 -1.915887 -1.447420 17 8 0 -0.596473 -0.880112 -1.171203 18 16 0 -1.550656 0.122055 -0.356418 19 8 0 -1.815663 1.514766 -0.619600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489467 0.000000 3 C 2.490021 1.485645 0.000000 4 C 2.666900 2.495453 1.512232 0.000000 5 C 2.408662 2.888807 2.519058 1.486731 0.000000 6 C 1.463457 2.503158 2.877517 2.398604 1.350994 7 H 1.094313 2.187878 3.466882 3.760613 3.370726 8 H 3.431067 3.944882 3.429556 2.227455 1.081330 9 H 2.205759 3.421903 3.940574 3.424446 2.148701 10 C 2.482902 1.338701 2.487685 3.762567 4.204654 11 H 2.761170 2.132842 3.486171 4.622804 4.850313 12 H 3.484142 2.135332 2.775620 4.234914 4.907656 13 C 3.760539 2.501069 1.335194 2.493764 3.680778 14 H 4.236077 2.793766 2.129996 3.498263 4.589989 15 H 4.620896 3.498003 2.134109 2.768846 4.051864 16 H 3.769072 3.485835 2.222881 1.103130 2.206442 17 O 2.721408 2.893429 2.382309 1.533604 2.367498 18 S 2.093777 2.689212 3.018670 2.737860 3.088454 19 O 2.828251 3.034990 3.617772 3.827859 4.384360 6 7 8 9 10 6 C 0.000000 7 H 2.178638 0.000000 8 H 2.159376 4.315961 0.000000 9 H 1.087332 2.471842 2.564230 0.000000 10 C 3.684991 2.678122 5.245487 4.457966 0.000000 11 H 4.063008 2.503784 5.890187 4.638436 1.079974 12 H 4.593193 3.756963 5.910193 5.425955 1.079900 13 C 4.184964 4.656159 4.439221 5.231995 2.985133 14 H 4.890117 4.964107 5.405034 5.898740 2.760934 15 H 4.827120 5.590423 4.611545 5.871236 4.065125 16 H 3.374009 4.862161 2.504173 4.321777 4.669767 17 O 2.827219 3.672733 3.101901 3.768774 4.058213 18 S 2.784518 2.663259 3.985042 3.542562 3.604180 19 O 3.946782 3.045414 5.351103 4.671808 3.432921 11 12 13 14 15 11 H 0.000000 12 H 1.801029 0.000000 13 C 4.064989 2.757601 0.000000 14 H 3.790003 2.159330 1.082735 0.000000 15 H 5.144774 3.787720 1.080614 1.804651 0.000000 16 H 5.602913 4.975152 2.702108 3.783294 2.523219 17 O 4.764566 4.620122 3.331050 4.200194 3.653135 18 S 3.983908 4.372497 4.103648 4.703879 4.731778 19 O 3.629303 4.068855 4.442461 4.754136 5.169415 16 17 18 19 16 H 0.000000 17 O 2.067979 0.000000 18 S 3.571585 1.605826 0.000000 19 O 4.623922 2.743379 1.441921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094337 1.1387310 0.9546567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6503509501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000389 0.000090 0.000129 Rot= 1.000000 0.000058 -0.000023 -0.000061 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173238975840E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015990754 0.002017573 -0.019592640 2 6 -0.000316380 0.001041612 -0.001048967 3 6 -0.000603240 0.001457559 -0.000833971 4 6 -0.017593113 0.007339666 -0.009375659 5 6 -0.001366735 0.000936721 0.001118685 6 6 -0.000932854 -0.000527698 -0.000637094 7 1 -0.000963872 0.000089551 -0.001059423 8 1 0.002014959 0.000745091 0.000355073 9 1 0.001759110 0.001035801 0.000737348 10 6 0.000596951 -0.000307279 0.002115108 11 1 -0.000215030 0.000087165 -0.000100872 12 1 0.000447883 -0.000212238 0.000597496 13 6 0.001656062 -0.001554647 0.000977834 14 1 0.000669575 -0.000475178 0.000437375 15 1 -0.000250262 -0.000032908 -0.000168909 16 1 -0.000301188 0.000210938 -0.000079593 17 8 0.018934711 -0.009574214 -0.003093300 18 16 0.006682398 -0.001675010 0.031297150 19 8 0.005771778 -0.000602505 -0.001645642 ------------------------------------------------------------------- Cartesian Forces: Max 0.031297150 RMS 0.006822807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 2.44060 # 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 -0.345912 0.126981 1.322907 2 6 0 0.825045 0.810525 0.696833 3 6 0 1.465223 0.012322 -0.379575 4 6 0 0.752042 -1.302023 -0.628404 5 6 0 0.415068 -2.047752 0.622530 6 6 0 -0.166764 -1.309230 1.588791 7 1 0 -0.830867 0.697349 2.122896 8 1 0 0.557264 -3.118892 0.655625 9 1 0 -0.559873 -1.726144 2.512194 10 6 0 1.169439 2.071162 0.985312 11 1 0 0.681765 2.661916 1.746656 12 1 0 1.956404 2.607125 0.475076 13 6 0 2.463216 0.439135 -1.156391 14 1 0 2.927507 1.410840 -1.044513 15 1 0 2.891166 -0.144541 -1.958899 16 1 0 1.168923 -1.913692 -1.448758 17 8 0 -0.583473 -0.886790 -1.174665 18 16 0 -1.548076 0.121174 -0.343615 19 8 0 -1.810674 1.514157 -0.621043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493432 0.000000 3 C 2.488333 1.485130 0.000000 4 C 2.656156 2.494883 1.515931 0.000000 5 C 2.408128 2.888486 2.520109 1.494825 0.000000 6 C 1.471560 2.504523 2.878254 2.400044 1.348185 7 H 1.095666 2.188266 3.464629 3.751365 3.367348 8 H 3.434629 3.938746 3.420604 2.233311 1.081043 9 H 2.212297 3.412950 3.935176 3.429921 2.150528 10 C 2.487990 1.338294 2.487815 3.762536 4.203111 11 H 2.767955 2.133144 3.486403 4.621543 4.849305 12 H 3.488637 2.134694 2.775732 4.236696 4.905644 13 C 3.759727 2.501194 1.334766 2.497702 3.680228 14 H 4.238896 2.795176 2.129851 3.502202 4.588381 15 H 4.617645 3.497703 2.133585 2.772333 4.051796 16 H 3.760479 3.484706 2.222719 1.104948 2.208282 17 O 2.705925 2.892630 2.374390 1.501472 2.361107 18 S 2.054879 2.681313 3.015479 2.719768 3.080846 19 O 2.801557 3.029671 3.611829 3.807681 4.380365 6 7 8 9 10 6 C 0.000000 7 H 2.180059 0.000000 8 H 2.160993 4.317810 0.000000 9 H 1.086750 2.469476 2.575770 0.000000 10 C 3.684654 2.680053 5.236421 4.443132 0.000000 11 H 4.063855 2.507815 5.884181 4.624152 1.080028 12 H 4.591954 3.759180 5.897241 5.409133 1.080237 13 C 4.184447 4.655253 4.424432 5.223602 2.987351 14 H 4.889538 4.966581 5.387670 5.886651 2.765325 15 H 4.826338 5.587787 4.596694 5.865306 4.067194 16 H 3.372854 4.855246 2.501012 4.325859 4.669450 17 O 2.826444 3.666689 3.103791 3.781270 4.060502 18 S 2.772773 2.632497 3.991110 3.541861 3.599081 19 O 3.944276 3.025953 5.357439 4.677738 3.430991 11 12 13 14 15 11 H 0.000000 12 H 1.801283 0.000000 13 C 4.067186 2.760204 0.000000 14 H 3.794624 2.164091 1.082725 0.000000 15 H 5.146726 3.790737 1.080666 1.804614 0.000000 16 H 5.602159 4.975847 2.701197 3.782663 2.521162 17 O 4.767416 4.623858 3.322758 4.197978 3.638554 18 S 3.974517 4.373967 4.105138 4.710131 4.731449 19 O 3.624306 4.072705 4.439414 4.758188 5.162212 16 17 18 19 16 H 0.000000 17 O 2.049524 0.000000 18 S 3.569889 1.623913 0.000000 19 O 4.616629 2.752647 1.444412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3122493 1.1425427 0.9566501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8883201247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000449 0.000103 0.000148 Rot= 1.000000 0.000069 -0.000007 -0.000064 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) = -0.209368417497E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014022034 0.001474918 -0.017339525 2 6 -0.001036286 0.001037881 -0.001467787 3 6 -0.000718294 0.001233699 -0.000850437 4 6 -0.011133229 0.004597754 -0.006605744 5 6 -0.000289909 0.001347543 0.000717010 6 6 -0.000902546 0.000809579 -0.000876931 7 1 -0.000963973 0.000167311 -0.000965724 8 1 0.001677781 0.000871771 0.000361474 9 1 0.001544772 0.001092158 0.000376297 10 6 0.000532229 -0.000606984 0.002415293 11 1 -0.000229968 0.000051672 -0.000104032 12 1 0.000461113 -0.000277585 0.000704685 13 6 0.001778274 -0.001684558 0.001080171 14 1 0.000617980 -0.000485988 0.000405895 15 1 -0.000210206 -0.000051460 -0.000124586 16 1 -0.000101275 0.000124940 -0.000029885 17 8 0.011739616 -0.006148336 -0.005463602 18 16 0.004928759 -0.002266192 0.029686987 19 8 0.006327195 -0.001288121 -0.001919562 ------------------------------------------------------------------- Cartesian Forces: Max 0.029686987 RMS 0.005752472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30473 NET REACTION COORDINATE UP TO THIS POINT = 2.74533 # 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 -0.363994 0.129597 1.300876 2 6 0 0.823292 0.811909 0.694438 3 6 0 1.464295 0.013717 -0.380790 4 6 0 0.740506 -1.296884 -0.636015 5 6 0 0.415280 -2.045364 0.623517 6 6 0 -0.167664 -1.307750 1.586961 7 1 0 -0.846898 0.699386 2.104829 8 1 0 0.585061 -3.111913 0.662699 9 1 0 -0.537913 -1.712073 2.524419 10 6 0 1.170094 2.070080 0.988830 11 1 0 0.677377 2.662766 1.745487 12 1 0 1.965484 2.602636 0.487383 13 6 0 2.465641 0.436724 -1.154820 14 1 0 2.938563 1.403566 -1.037567 15 1 0 2.888093 -0.146036 -1.961008 16 1 0 1.168027 -1.912365 -1.449776 17 8 0 -0.574817 -0.891419 -1.181021 18 16 0 -1.545955 0.119709 -0.329031 19 8 0 -1.803998 1.512775 -0.623096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497654 0.000000 3 C 2.486779 1.484625 0.000000 4 C 2.646944 2.494788 1.518778 0.000000 5 C 2.407600 2.887130 2.519699 1.500805 0.000000 6 C 1.478633 2.504306 2.877779 2.401357 1.346152 7 H 1.097359 2.188927 3.462666 3.743951 3.364674 8 H 3.437348 3.931176 3.410497 2.237219 1.080688 9 H 2.217894 3.401793 3.927776 3.434396 2.152460 10 C 2.493246 1.337884 2.488180 3.763126 4.200010 11 H 2.774722 2.133463 3.486797 4.621078 4.847061 12 H 3.493446 2.134052 2.776223 4.238968 4.901589 13 C 3.759203 2.501566 1.334448 2.500129 3.677938 14 H 4.242428 2.797189 2.129907 3.505015 4.584897 15 H 4.614318 3.497493 2.133029 2.773479 4.049941 16 H 3.752703 3.483987 2.222679 1.106254 2.209720 17 O 2.691976 2.893680 2.370152 1.480375 2.359712 18 S 2.013387 2.672071 3.012561 2.707191 3.072676 19 O 2.772808 3.021549 3.603835 3.790627 4.374883 6 7 8 9 10 6 C 0.000000 7 H 2.181316 0.000000 8 H 2.162374 4.319288 0.000000 9 H 1.085996 2.467116 2.585850 0.000000 10 C 3.681996 2.681887 5.225101 4.424930 0.000000 11 H 4.062539 2.511454 5.876042 4.606830 1.080082 12 H 4.588084 3.761382 5.881529 5.388250 1.080607 13 C 4.182685 4.654806 4.408263 5.213009 2.990239 14 H 4.887538 4.969933 5.368373 5.872038 2.770921 15 H 4.824450 5.585332 4.580854 5.857392 4.069918 16 H 3.372152 4.849370 2.498262 4.329500 4.669762 17 O 2.828574 3.660806 3.110501 3.795408 4.064905 18 S 2.758324 2.597765 3.996016 3.537478 3.594111 19 O 3.939201 3.003202 5.361774 4.680755 3.428428 11 12 13 14 15 11 H 0.000000 12 H 1.801572 0.000000 13 C 4.070004 2.763723 0.000000 14 H 3.800517 2.170281 1.082676 0.000000 15 H 5.149246 3.794868 1.080746 1.804594 0.000000 16 H 5.601988 4.977325 2.699819 3.781550 2.517917 17 O 4.771234 4.630889 3.317987 4.198974 3.627082 18 S 3.964085 4.377404 4.107960 4.718179 4.732310 19 O 3.617995 4.077985 4.435137 4.761890 5.153385 16 17 18 19 16 H 0.000000 17 O 2.037662 0.000000 18 S 3.570868 1.640542 0.000000 19 O 4.609547 2.757230 1.446960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3157838 1.1458726 0.9586209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1102709583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000488 0.000111 0.000174 Rot= 1.000000 0.000077 0.000017 -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) = -0.238552742720E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011058038 0.001112478 -0.013777341 2 6 -0.001654337 0.001037223 -0.001836740 3 6 -0.000712032 0.000946763 -0.000871087 4 6 -0.006316407 0.002512745 -0.004615746 5 6 0.000705095 0.001766237 0.000440557 6 6 -0.000730139 0.001952954 -0.001199938 7 1 -0.000813020 0.000216410 -0.000751964 8 1 0.001266266 0.000847105 0.000365190 9 1 0.001180411 0.001037175 0.000078037 10 6 0.000457542 -0.000907851 0.002636517 11 1 -0.000220888 0.000002122 -0.000086958 12 1 0.000420787 -0.000335141 0.000784406 13 6 0.001855853 -0.001717459 0.001159887 14 1 0.000512840 -0.000451222 0.000337490 15 1 -0.000125129 -0.000078791 -0.000053112 16 1 0.000011110 0.000065118 0.000009563 17 8 0.006263314 -0.003211452 -0.006498643 18 16 0.002267721 -0.002879620 0.026052427 19 8 0.006689051 -0.001914796 -0.002172543 ------------------------------------------------------------------- Cartesian Forces: Max 0.026052427 RMS 0.004702297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30444 NET REACTION COORDINATE UP TO THIS POINT = 3.04977 # 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 -0.381322 0.132582 1.279760 2 6 0 0.820226 0.813615 0.690862 3 6 0 1.463103 0.015044 -0.382418 4 6 0 0.732775 -1.293381 -0.642763 5 6 0 0.417019 -2.041736 0.624260 6 6 0 -0.168508 -1.304239 1.584222 7 1 0 -0.862549 0.702560 2.087379 8 1 0 0.611116 -3.103328 0.671069 9 1 0 -0.518495 -1.696277 2.533367 10 6 0 1.170787 2.068300 0.993594 11 1 0 0.672196 2.662814 1.744995 12 1 0 1.976347 2.596760 0.503421 13 6 0 2.468843 0.433693 -1.152731 14 1 0 2.950063 1.395665 -1.030466 15 1 0 2.886438 -0.148559 -1.961888 16 1 0 1.168374 -1.911838 -1.450952 17 8 0 -0.569760 -0.893856 -1.189581 18 16 0 -1.545144 0.117317 -0.313316 19 8 0 -1.795154 1.510358 -0.626072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501441 0.000000 3 C 2.485670 1.484229 0.000000 4 C 2.640204 2.495122 1.520900 0.000000 5 C 2.407216 2.884448 2.517546 1.505020 0.000000 6 C 1.484063 2.502198 2.875820 2.402476 1.344719 7 H 1.099411 2.189596 3.461393 3.739321 3.362912 8 H 3.438976 3.922571 3.399995 2.239836 1.080205 9 H 2.221503 3.389183 3.918821 3.437412 2.153885 10 C 2.497586 1.337451 2.488920 3.764362 4.194874 11 H 2.780003 2.133693 3.487421 4.621314 4.842928 12 H 3.497639 2.133391 2.777299 4.241864 4.895074 13 C 3.759138 2.502221 1.334226 2.501357 3.673612 14 H 4.246251 2.799635 2.130054 3.506801 4.579318 15 H 4.611461 3.497440 2.132457 2.772900 4.046023 16 H 3.746732 3.483772 2.222949 1.106980 2.210863 17 O 2.680807 2.895442 2.368574 1.468070 2.362495 18 S 1.972969 2.662364 3.010778 2.699541 3.064416 19 O 2.743972 3.009980 3.593268 3.775137 4.367427 6 7 8 9 10 6 C 0.000000 7 H 2.182225 0.000000 8 H 2.162957 4.320001 0.000000 9 H 1.084925 2.464082 2.593061 0.000000 10 C 3.676490 2.682549 5.211813 4.404159 0.000000 11 H 4.058342 2.513019 5.865615 4.587041 1.080112 12 H 4.581084 3.762479 5.863699 5.364242 1.080956 13 C 4.179347 4.654973 4.391801 5.200796 2.993927 14 H 4.883807 4.973668 5.348536 5.855930 2.777604 15 H 4.821119 5.583536 4.565108 5.847762 4.073426 16 H 3.371752 4.845567 2.496630 4.332066 4.670900 17 O 2.832561 3.656875 3.120618 3.808786 4.070642 18 S 2.741642 2.563549 3.998879 3.527994 3.590352 19 O 3.931073 2.980789 5.362724 4.679148 3.425116 11 12 13 14 15 11 H 0.000000 12 H 1.801855 0.000000 13 C 4.073541 2.768438 0.000000 14 H 3.807562 2.177972 1.082549 0.000000 15 H 5.152443 3.800367 1.080804 1.804501 0.000000 16 H 5.602473 4.979945 2.698457 3.780318 2.514349 17 O 4.775363 4.640400 3.316150 4.201950 3.619010 18 S 3.953833 4.383560 4.113004 4.728146 4.735757 19 O 3.610807 4.084145 4.429249 4.763799 5.143318 16 17 18 19 16 H 0.000000 17 O 2.031185 0.000000 18 S 3.574194 1.655803 0.000000 19 O 4.601560 2.756697 1.449443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3199820 1.1485344 0.9606605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3211727121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000491 0.000113 0.000215 Rot= 1.000000 0.000072 0.000043 -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) = -0.261432063107E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007627504 0.001007599 -0.009349430 2 6 -0.001850055 0.001048993 -0.002074673 3 6 -0.000648961 0.000673680 -0.000958172 4 6 -0.003630713 0.001415850 -0.003406102 5 6 0.001296597 0.002152831 0.000125948 6 6 -0.000440238 0.002600660 -0.001454550 7 1 -0.000554365 0.000214400 -0.000523970 8 1 0.000930367 0.000662236 0.000333187 9 1 0.000759777 0.000824321 0.000038017 10 6 0.000411615 -0.001095116 0.002703417 11 1 -0.000182160 -0.000049109 -0.000035970 12 1 0.000330725 -0.000364695 0.000811966 13 6 0.001835244 -0.001658856 0.001223441 14 1 0.000407787 -0.000371737 0.000271174 15 1 -0.000009063 -0.000123555 0.000020815 16 1 0.000021208 0.000037285 0.000000612 17 8 0.003015964 -0.001167851 -0.006114286 18 16 -0.000792889 -0.003388385 0.020819474 19 8 0.006726661 -0.002418551 -0.002430898 ------------------------------------------------------------------- Cartesian Forces: Max 0.020819474 RMS 0.003677241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30446 NET REACTION COORDINATE UP TO THIS POINT = 3.35423 # 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 -0.395950 0.136245 1.262205 2 6 0 0.816086 0.815717 0.686019 3 6 0 1.461513 0.016407 -0.384795 4 6 0 0.726795 -1.290498 -0.649665 5 6 0 0.420176 -2.036488 0.624477 6 6 0 -0.169034 -1.298696 1.580824 7 1 0 -0.875744 0.707146 2.072600 8 1 0 0.636950 -3.093312 0.680568 9 1 0 -0.501078 -1.679413 2.540281 10 6 0 1.171669 2.065745 0.999979 11 1 0 0.666700 2.661391 1.746249 12 1 0 1.988894 2.589709 0.523817 13 6 0 2.473123 0.429897 -1.149903 14 1 0 2.962474 1.387001 -1.022788 15 1 0 2.887256 -0.152701 -1.960660 16 1 0 1.168159 -1.911396 -1.453173 17 8 0 -0.567158 -0.894256 -1.199382 18 16 0 -1.546823 0.113630 -0.297501 19 8 0 -1.783648 1.506615 -0.630533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504229 0.000000 3 C 2.485385 1.483953 0.000000 4 C 2.636550 2.495629 1.522487 0.000000 5 C 2.406974 2.880209 2.513442 1.507963 0.000000 6 C 1.487301 2.498375 2.872601 2.403676 1.343914 7 H 1.101304 2.190133 3.461023 3.737571 3.362142 8 H 3.440236 3.913136 3.388990 2.242260 1.080285 9 H 2.222868 3.376223 3.909429 3.440157 2.155578 10 C 2.499832 1.337004 2.490260 3.766113 4.187369 11 H 2.782066 2.133757 3.488412 4.621844 4.836240 12 H 3.500311 2.132799 2.779495 4.245699 4.885970 13 C 3.759797 2.503046 1.334061 2.501931 3.666889 14 H 4.250246 2.802386 2.130363 3.508059 4.571328 15 H 4.609749 3.497497 2.131828 2.771440 4.039563 16 H 3.743334 3.483855 2.223491 1.107223 2.211732 17 O 2.674071 2.896913 2.368198 1.460655 2.367696 18 S 1.938479 2.653973 3.011172 2.695354 3.056490 19 O 2.717734 2.994873 3.579410 3.758528 4.357232 6 7 8 9 10 6 C 0.000000 7 H 2.182816 0.000000 8 H 2.163497 4.320820 0.000000 9 H 1.084323 2.460643 2.598606 0.000000 10 C 3.668014 2.681083 5.196520 4.381418 0.000000 11 H 4.050692 2.510919 5.852621 4.564732 1.080142 12 H 4.570952 3.761505 5.843719 5.337742 1.081261 13 C 4.174434 4.655781 4.374375 5.187728 2.998629 14 H 4.878330 4.977504 5.327541 5.839054 2.785546 15 H 4.816255 5.582713 4.548313 5.836962 4.078005 16 H 3.371739 4.844108 2.496389 4.334495 4.672860 17 O 2.837538 3.655897 3.133678 3.821769 4.077047 18 S 2.724164 2.533769 4.001245 3.515905 3.589485 19 O 3.920057 2.961480 5.360747 4.674379 3.421270 11 12 13 14 15 11 H 0.000000 12 H 1.802130 0.000000 13 C 4.078042 2.774996 0.000000 14 H 3.816047 2.187774 1.082437 0.000000 15 H 5.156661 3.807951 1.080858 1.804423 0.000000 16 H 5.603405 4.984179 2.697510 3.779447 2.511144 17 O 4.779307 4.651970 3.316495 4.206378 3.614197 18 S 3.945591 4.393953 4.121478 4.741442 4.743214 19 O 3.603721 4.091171 4.421444 4.763806 5.132242 16 17 18 19 16 H 0.000000 17 O 2.027390 0.000000 18 S 3.578748 1.670021 0.000000 19 O 4.590501 2.750931 1.451690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246311 1.1501447 0.9628214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5179481574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000539 0.000104 0.000312 Rot= 1.000000 0.000058 0.000064 -0.000022 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) = -0.278648669887E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004655602 0.001056241 -0.005252047 2 6 -0.001498869 0.001083485 -0.002012514 3 6 -0.000547854 0.000561245 -0.001085630 4 6 -0.002337539 0.001054072 -0.002541291 5 6 0.001448807 0.002261865 0.000017545 6 6 0.000172308 0.002350345 -0.001267444 7 1 -0.000258317 0.000209974 -0.000224239 8 1 0.000547099 0.000699827 0.000220298 9 1 0.000423230 0.000530977 -0.000095024 10 6 0.000484634 -0.001094230 0.002588928 11 1 -0.000106011 -0.000099429 0.000036938 12 1 0.000165775 -0.000352339 0.000747680 13 6 0.001770061 -0.001538892 0.001280415 14 1 0.000285185 -0.000299706 0.000214019 15 1 0.000104689 -0.000157802 0.000080748 16 1 0.000003801 0.000000193 -0.000083047 17 8 0.000986498 0.000151580 -0.004837386 18 16 -0.003281329 -0.003650523 0.014924607 19 8 0.006293435 -0.002766883 -0.002712556 ------------------------------------------------------------------- Cartesian Forces: Max 0.014924607 RMS 0.002748672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 3.65861 # 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 -0.406896 0.140745 1.249917 2 6 0 0.811707 0.818348 0.680371 3 6 0 1.459496 0.018260 -0.388228 4 6 0 0.720966 -1.286970 -0.657240 5 6 0 0.424319 -2.029355 0.624075 6 6 0 -0.168152 -1.291970 1.577592 7 1 0 -0.883490 0.712917 2.063696 8 1 0 0.657790 -3.081381 0.688319 9 1 0 -0.487259 -1.664909 2.543333 10 6 0 1.173212 2.062707 1.008122 11 1 0 0.662718 2.657697 1.751105 12 1 0 2.001270 2.582979 0.546757 13 6 0 2.478931 0.425331 -1.146157 14 1 0 2.975414 1.378032 -1.014636 15 1 0 2.892090 -0.158840 -1.956298 16 1 0 1.165751 -1.910228 -1.457289 17 8 0 -0.566802 -0.892914 -1.209065 18 16 0 -1.551602 0.108337 -0.282687 19 8 0 -1.769543 1.501282 -0.637340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506162 0.000000 3 C 2.486352 1.483805 0.000000 4 C 2.635848 2.495957 1.523621 0.000000 5 C 2.406643 2.874483 2.507803 1.510266 0.000000 6 C 1.488973 2.493706 2.868865 2.405209 1.343113 7 H 1.103068 2.190525 3.461801 3.738626 3.361983 8 H 3.439629 3.902774 3.377789 2.243753 1.079535 9 H 2.222559 3.365191 3.900893 3.441847 2.155770 10 C 2.499830 1.336614 2.492292 3.768063 4.177716 11 H 2.780344 2.133511 3.489731 4.622111 4.826539 12 H 3.501172 2.132330 2.783073 4.250328 4.875077 13 C 3.761670 2.504057 1.333945 2.502290 3.657955 14 H 4.254304 2.804982 2.130581 3.508918 4.561113 15 H 4.610085 3.497844 2.131322 2.770201 4.030763 16 H 3.742817 3.484260 2.224465 1.107413 2.212689 17 O 2.672193 2.898047 2.368522 1.455382 2.373651 18 S 1.913185 2.648929 3.014294 2.692905 3.048968 19 O 2.696221 2.977518 3.562037 3.738634 4.343914 6 7 8 9 10 6 C 0.000000 7 H 2.183478 0.000000 8 H 2.162170 4.320174 0.000000 9 H 1.083314 2.457867 2.599732 0.000000 10 C 3.657515 2.676975 5.179728 4.359950 0.000000 11 H 4.039841 2.504125 5.836656 4.542576 1.080111 12 H 4.558973 3.757669 5.823225 5.312593 1.081305 13 C 4.168330 4.657439 4.356476 5.174913 3.004467 14 H 4.871403 4.980928 5.306392 5.823121 2.794327 15 H 4.810140 5.583487 4.530711 5.825369 4.083822 16 H 3.372246 4.845371 2.496649 4.335620 4.675738 17 O 2.843171 3.659228 3.144690 3.831813 4.084026 18 S 2.708400 2.513445 3.999821 3.501945 3.593099 19 O 3.908021 2.949950 5.352580 4.667515 3.417975 11 12 13 14 15 11 H 0.000000 12 H 1.802153 0.000000 13 C 4.083652 2.783804 0.000000 14 H 3.825627 2.199727 1.082328 0.000000 15 H 5.162152 3.817907 1.080872 1.804341 0.000000 16 H 5.604710 4.990310 2.697421 3.779349 2.509306 17 O 4.783426 4.664733 3.319370 4.212160 3.614023 18 S 3.941923 4.408484 4.134158 4.758335 4.755918 19 O 3.599703 4.097705 4.412040 4.761529 5.121180 16 17 18 19 16 H 0.000000 17 O 2.024422 0.000000 18 S 3.583058 1.682412 0.000000 19 O 4.574568 2.739640 1.453813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3294026 1.1503537 0.9649984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6926796331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000544 0.000083 0.000395 Rot= 1.000000 0.000013 0.000079 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) = -0.291263673343E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002424549 0.000972617 -0.002161290 2 6 -0.000911516 0.001133053 -0.001646837 3 6 -0.000441459 0.000629090 -0.001197876 4 6 -0.001429352 0.000967079 -0.001661832 5 6 0.001203125 0.002273937 -0.000579050 6 6 0.000571616 0.002059471 -0.000836690 7 1 -0.000033999 0.000119711 -0.000151308 8 1 0.000449428 0.000271658 0.000088936 9 1 0.000164516 0.000184544 0.000188979 10 6 0.000600506 -0.001013707 0.002290155 11 1 -0.000027120 -0.000111002 0.000134459 12 1 0.000047910 -0.000283510 0.000581875 13 6 0.001604291 -0.001354080 0.001336578 14 1 0.000206819 -0.000247428 0.000190504 15 1 0.000172376 -0.000176527 0.000106001 16 1 -0.000020314 0.000011146 -0.000132751 17 8 -0.000637108 0.000878735 -0.003290800 18 16 -0.004472312 -0.003162277 0.009659530 19 8 0.005377140 -0.003152509 -0.002918583 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659530 RMS 0.002021481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30416 NET REACTION COORDINATE UP TO THIS POINT = 3.96277 # 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 -0.412726 0.144887 1.244381 2 6 0 0.807925 0.821356 0.674980 3 6 0 1.456853 0.021008 -0.392571 4 6 0 0.716117 -1.282705 -0.664414 5 6 0 0.428861 -2.021070 0.621848 6 6 0 -0.165290 -1.284826 1.576031 7 1 0 -0.888014 0.719123 2.058101 8 1 0 0.683428 -3.069568 0.694562 9 1 0 -0.468791 -1.652424 2.550407 10 6 0 1.175900 2.059321 1.017867 11 1 0 0.661867 2.651944 1.760247 12 1 0 2.013203 2.576701 0.570858 13 6 0 2.486246 0.420027 -1.141166 14 1 0 2.991468 1.367380 -1.003819 15 1 0 2.899563 -0.166785 -1.949506 16 1 0 1.161400 -1.906927 -1.463177 17 8 0 -0.570763 -0.890152 -1.217848 18 16 0 -1.559376 0.102574 -0.270751 19 8 0 -1.754671 1.494156 -0.647112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507255 0.000000 3 C 2.488028 1.483687 0.000000 4 C 2.637386 2.495892 1.523895 0.000000 5 C 2.405657 2.868082 2.501178 1.510685 0.000000 6 C 1.488387 2.488984 2.865648 2.407587 1.343702 7 H 1.103533 2.190818 3.462882 3.740673 3.362385 8 H 3.440433 3.892964 3.366259 2.245164 1.081406 9 H 2.222425 3.356608 3.894816 3.446124 2.158938 10 C 2.498019 1.336239 2.494592 3.769695 4.167072 11 H 2.776004 2.133118 3.491196 4.622054 4.815319 12 H 3.500355 2.131847 2.787344 4.254802 4.863356 13 C 3.764383 2.505237 1.333890 2.501988 3.646917 14 H 4.258806 2.807912 2.131053 3.509326 4.548774 15 H 4.611867 3.498471 2.130899 2.768425 4.019279 16 H 3.744154 3.484277 2.224955 1.107228 2.212911 17 O 2.675604 2.900490 2.371186 1.454802 2.379644 18 S 1.900584 2.648616 3.019790 2.692923 3.042973 19 O 2.683112 2.960994 3.542434 3.716994 4.328382 6 7 8 9 10 6 C 0.000000 7 H 2.184154 0.000000 8 H 2.163935 4.322365 0.000000 9 H 1.084735 2.458118 2.603856 0.000000 10 C 3.646047 2.671696 5.162611 4.339440 0.000000 11 H 4.026944 2.495324 5.819952 4.519991 1.080075 12 H 4.546162 3.752272 5.802064 5.288138 1.081006 13 C 4.161770 4.659442 4.335588 5.162848 3.010932 14 H 4.863635 4.984573 5.281861 5.807334 2.803976 15 H 4.803410 5.584934 4.508713 5.813961 4.090460 16 H 3.374004 4.847230 2.497204 4.339487 4.678345 17 O 2.850603 3.663640 3.159139 3.845933 4.092511 18 S 2.697954 2.500882 4.003059 3.496902 3.601545 19 O 3.897594 2.944478 5.345278 4.666753 3.417574 11 12 13 14 15 11 H 0.000000 12 H 1.801782 0.000000 13 C 4.089989 2.793929 0.000000 14 H 3.836301 2.213384 1.082401 0.000000 15 H 5.168635 3.829437 1.081015 1.804559 0.000000 16 H 5.605649 4.996577 2.696966 3.779054 2.507154 17 O 4.789037 4.679254 3.326824 4.222766 3.619634 18 S 3.944383 4.426390 4.150356 4.779885 4.772098 19 O 3.602153 4.105146 4.402638 4.761213 5.110465 16 17 18 19 16 H 0.000000 17 O 2.023464 0.000000 18 S 3.586447 1.691110 0.000000 19 O 4.553768 2.722554 1.454747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3337054 1.1484016 0.9667617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7857329380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000747 0.000036 0.000551 Rot= 1.000000 -0.000018 0.000069 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) = -0.300460084193E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001950181 0.001065724 -0.001490672 2 6 -0.000376605 0.001003748 -0.000975627 3 6 -0.000232762 0.000830547 -0.001150651 4 6 -0.002359271 0.001422777 -0.001674519 5 6 0.001035170 0.001556736 0.000508555 6 6 0.001708865 0.000375947 -0.000300840 7 1 0.000119044 0.000114084 0.000189052 8 1 -0.000275308 0.001051599 -0.000125560 9 1 0.000137502 0.000106760 -0.000716686 10 6 0.000756438 -0.000814280 0.001956859 11 1 0.000035544 -0.000114109 0.000222771 12 1 0.000007431 -0.000125746 0.000291425 13 6 0.001477076 -0.001140615 0.001363688 14 1 0.000039817 -0.000258694 0.000130752 15 1 0.000186513 -0.000121097 0.000146199 16 1 -0.000038035 -0.000024325 -0.000245061 17 8 -0.000667394 0.000791820 -0.001254084 18 16 -0.003663479 -0.002903978 0.006190642 19 8 0.004059637 -0.002816894 -0.003066243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190642 RMS 0.001555215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 4.26613 # 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 -0.419139 0.149962 1.238147 2 6 0 0.805359 0.825247 0.670492 3 6 0 1.454278 0.025314 -0.397524 4 6 0 0.706331 -1.275154 -0.673907 5 6 0 0.432327 -2.012737 0.620086 6 6 0 -0.159813 -1.279800 1.574046 7 1 0 -0.884196 0.723776 2.060903 8 1 0 0.678134 -3.056140 0.688566 9 1 0 -0.467244 -1.648962 2.540427 10 6 0 1.180058 2.057091 1.027699 11 1 0 0.667348 2.643296 1.775965 12 1 0 2.021927 2.574794 0.590383 13 6 0 2.494626 0.415293 -1.135798 14 1 0 3.003895 1.359711 -0.995761 15 1 0 2.914247 -0.176466 -1.936914 16 1 0 1.152600 -1.901397 -1.471824 17 8 0 -0.572914 -0.889690 -1.221126 18 16 0 -1.566023 0.096066 -0.258877 19 8 0 -1.741392 1.486335 -0.659425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509184 0.000000 3 C 2.490110 1.483795 0.000000 4 C 2.636965 2.495776 1.525460 0.000000 5 C 2.405048 2.862838 2.496710 1.514438 0.000000 6 C 1.491407 2.485797 2.862813 2.409049 1.340845 7 H 1.105653 2.190464 3.464127 3.742283 3.361203 8 H 3.432948 3.883514 3.358177 2.242552 1.074151 9 H 2.221345 3.352295 3.889344 3.442230 2.151574 10 C 2.497771 1.336202 2.496913 3.771436 4.157973 11 H 2.772439 2.132234 3.492441 4.621433 4.803117 12 H 3.501173 2.132457 2.792496 4.260437 4.855219 13 C 3.767763 2.506865 1.333963 2.503788 3.637517 14 H 4.262745 2.809913 2.130684 3.510684 4.538427 15 H 4.615087 3.499915 2.131185 2.770775 4.008749 16 H 3.744646 3.484922 2.226509 1.108155 2.215237 17 O 2.674425 2.901528 2.371721 1.443780 2.379455 18 S 1.886618 2.649318 3.024309 2.686277 3.035297 19 O 2.671147 2.948162 3.523561 3.690174 4.313434 6 7 8 9 10 6 C 0.000000 7 H 2.185423 0.000000 8 H 2.154440 4.314156 0.000000 9 H 1.079206 2.456354 2.592572 0.000000 10 C 3.637112 2.665780 5.148987 4.328599 0.000000 11 H 4.014430 2.484560 5.802252 4.505017 1.080005 12 H 4.537122 3.746232 5.789891 5.276245 1.080744 13 C 4.154833 4.661598 4.321897 5.152519 3.017335 14 H 4.855921 4.986468 5.267434 5.797028 2.811959 15 H 4.795209 5.587589 4.492869 5.800802 4.096965 16 H 3.374335 4.849766 2.495162 4.334256 4.681666 17 O 2.852337 3.670407 3.147309 3.838873 4.100444 18 S 2.688873 2.498057 3.983753 3.476858 3.611351 19 O 3.891181 2.952367 5.320270 4.657531 3.421553 11 12 13 14 15 11 H 0.000000 12 H 1.801439 0.000000 13 C 4.096500 2.804744 0.000000 14 H 3.845713 2.226329 1.082077 0.000000 15 H 5.175432 3.840951 1.080763 1.803786 0.000000 16 H 5.606946 5.004469 2.698332 3.780046 2.509003 17 O 4.796124 4.692272 3.334676 4.231331 3.630611 18 S 3.951824 4.442828 4.166505 4.798328 4.791963 19 O 3.615483 4.112096 4.395215 4.758877 5.106062 16 17 18 19 16 H 0.000000 17 O 2.015887 0.000000 18 S 3.584970 1.698206 0.000000 19 O 4.529008 2.706722 1.457409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3382796 1.1470750 0.9683854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9534385123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000352 0.000022 0.000344 Rot= 1.000000 -0.000145 0.000105 0.000120 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) = -0.306721294063E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706024 0.000337792 0.001277400 2 6 -0.000269898 0.001236043 -0.000899525 3 6 -0.000223363 0.000857567 -0.001286923 4 6 0.002190043 0.000128124 0.000782057 5 6 0.000452712 0.002580223 -0.003262446 6 6 -0.000382322 0.003201916 -0.000746196 7 1 -0.000026218 -0.000235653 -0.000656686 8 1 0.001386100 -0.002538968 0.000115317 9 1 -0.000107838 -0.000432726 0.002215629 10 6 0.000725094 -0.001142468 0.001806640 11 1 -0.000012797 0.000046033 0.000166092 12 1 0.000027836 -0.000143874 0.000102389 13 6 0.000975209 -0.001075318 0.001721752 14 1 0.000156183 -0.000151904 0.000228947 15 1 0.000011631 -0.000129297 -0.000046940 16 1 0.000126381 0.000034852 -0.000057845 17 8 -0.004738761 0.001714617 -0.002051030 18 16 -0.004039098 -0.000239918 0.003286486 19 8 0.003043081 -0.004047041 -0.002695121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738761 RMS 0.001649048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30354 NET REACTION COORDINATE UP TO THIS POINT = 4.56967 # 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 -0.415955 0.151853 1.242224 2 6 0 0.802847 0.829001 0.665723 3 6 0 1.450829 0.029053 -0.402396 4 6 0 0.710438 -1.273146 -0.675019 5 6 0 0.436704 -2.006091 0.613947 6 6 0 -0.155792 -1.272638 1.574748 7 1 0 -0.886863 0.729954 2.054835 8 1 0 0.716861 -3.052081 0.689979 9 1 0 -0.437174 -1.638738 2.560929 10 6 0 1.184022 2.054086 1.037264 11 1 0 0.676805 2.630733 1.797600 12 1 0 2.036251 2.570238 0.618233 13 6 0 2.502117 0.409600 -1.129513 14 1 0 3.029019 1.343778 -0.977481 15 1 0 2.930088 -0.191116 -1.920349 16 1 0 1.145244 -1.892131 -1.481578 17 8 0 -0.588582 -0.886107 -1.226853 18 16 0 -1.573293 0.093589 -0.255001 19 8 0 -1.734867 1.476458 -0.669947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508762 0.000000 3 C 2.490931 1.483467 0.000000 4 C 2.641062 2.495026 1.522572 0.000000 5 C 2.403847 2.859106 2.490625 1.507837 0.000000 6 C 1.485743 2.482378 2.860896 2.410769 1.346158 7 H 1.102856 2.189649 3.463243 3.743780 3.363618 8 H 3.442883 3.882111 3.350430 2.242292 1.085525 9 H 2.223882 3.349507 3.889393 3.452830 2.165490 10 C 2.494078 1.335729 2.498913 3.771826 4.150026 11 H 2.765395 2.131494 3.493971 4.621174 4.791536 12 H 3.500180 2.134349 2.800361 4.266366 4.847819 13 C 3.769179 2.507246 1.333687 2.499662 3.625071 14 H 4.267976 2.814419 2.133052 3.509358 4.524860 15 H 4.616871 3.500508 2.130930 2.765588 3.991710 16 H 3.746240 3.483203 2.224627 1.105774 2.215004 17 O 2.683934 2.908525 2.382529 1.463480 2.386236 18 S 1.893279 2.652283 3.028399 2.694403 3.033779 19 O 2.674043 2.939934 3.509305 3.679656 4.300262 6 7 8 9 10 6 C 0.000000 7 H 2.185251 0.000000 8 H 2.170428 4.328805 0.000000 9 H 1.088925 2.463545 2.613386 0.000000 10 C 3.626442 2.660327 5.139241 4.311239 0.000000 11 H 3.997397 2.474709 5.789888 4.477947 1.080694 12 H 4.526330 3.740997 5.775501 5.254272 1.080876 13 C 4.148183 4.661317 4.298944 5.143391 3.022686 14 H 4.847940 4.990576 5.239282 5.781889 2.822720 15 H 4.786235 5.587447 4.460640 5.789293 4.103310 16 H 3.378993 4.848815 2.498931 4.348577 4.681742 17 O 2.861063 3.670164 3.173306 3.864799 4.112553 18 S 2.687725 2.492286 4.004127 3.495880 3.621642 19 O 3.884542 2.949715 5.326166 4.671939 3.430472 11 12 13 14 15 11 H 0.000000 12 H 1.800738 0.000000 13 C 4.102826 2.817801 0.000000 14 H 3.858787 2.244125 1.083249 0.000000 15 H 5.182977 3.855959 1.081407 1.804075 0.000000 16 H 5.606134 5.011570 2.694999 3.778072 2.504324 17 O 4.807981 4.715974 3.352723 4.256949 3.653079 18 S 3.963989 4.463758 4.180143 4.823508 4.809873 19 O 3.638310 4.132444 4.393338 4.775646 5.109414 16 17 18 19 16 H 0.000000 17 O 2.020674 0.000000 18 S 3.583018 1.695275 0.000000 19 O 4.505683 2.684367 1.452796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3414742 1.1419442 0.9683525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8341098554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.001318 -0.000179 0.000947 Rot= 1.000000 -0.000091 0.000080 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) = -0.309774671816E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001926419 0.001574871 -0.002523717 2 6 0.000158258 0.000748181 -0.000014764 3 6 0.000053891 0.001299742 -0.000886629 4 6 -0.007686460 0.003344269 -0.004363347 5 6 0.000709423 -0.000048031 0.003713232 6 6 0.003623415 -0.003492976 0.000045569 7 1 -0.000054472 0.000091268 0.000813952 8 1 -0.001594590 0.002766866 0.000042906 9 1 0.000368435 0.000439037 -0.002969343 10 6 0.001857025 -0.000747687 0.002796668 11 1 -0.000178726 0.000128783 -0.000376249 12 1 -0.000583401 -0.000103184 -0.000609384 13 6 0.002759233 -0.001135537 0.002242794 14 1 -0.000872268 -0.000269787 -0.000263294 15 1 -0.000448947 0.000310307 -0.000289396 16 1 0.000557975 -0.000599615 -0.000278255 17 8 0.003425646 -0.000730107 0.002631870 18 16 -0.001899848 -0.003958084 0.003715618 19 8 0.001731828 0.000381685 -0.003428230 ------------------------------------------------------------------- Cartesian Forces: Max 0.007686460 RMS 0.002137612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29719 NET REACTION COORDINATE UP TO THIS POINT = 4.86686 # 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 -0.420277 0.154413 1.237148 2 6 0 0.802221 0.831547 0.665283 3 6 0 1.447257 0.033086 -0.406259 4 6 0 0.691902 -1.264099 -0.687914 5 6 0 0.441530 -2.000756 0.614025 6 6 0 -0.145961 -1.271815 1.574254 7 1 0 -0.886395 0.729139 2.057668 8 1 0 0.730636 -3.039405 0.692231 9 1 0 -0.418077 -1.635237 2.558041 10 6 0 1.189892 2.051368 1.046637 11 1 0 0.683749 2.626849 1.808162 12 1 0 2.038737 2.566007 0.624493 13 6 0 2.509782 0.404395 -1.122145 14 1 0 3.041328 1.333493 -0.963377 15 1 0 2.931299 -0.195270 -1.917398 16 1 0 1.144552 -1.889876 -1.486606 17 8 0 -0.585269 -0.888498 -1.224370 18 16 0 -1.579998 0.090762 -0.248181 19 8 0 -1.729132 1.472492 -0.683555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509981 0.000000 3 C 2.490621 1.483851 0.000000 4 C 2.637230 2.497007 1.527279 0.000000 5 C 2.403279 2.855638 2.487766 1.516705 0.000000 6 C 1.490978 2.479800 2.857191 2.412359 1.341096 7 H 1.104911 2.191038 3.464298 3.741957 3.361520 8 H 3.438315 3.871708 3.340722 2.249002 1.080967 9 H 2.224322 3.340162 3.879413 3.450510 2.156786 10 C 2.495472 1.335546 2.500122 3.774783 4.143297 11 H 2.767286 2.131506 3.494884 4.622763 4.785328 12 H 3.498269 2.130491 2.797855 4.266860 4.838028 13 C 3.770147 2.508610 1.333913 2.505418 3.616173 14 H 4.267933 2.813909 2.131314 3.513284 4.512689 15 H 4.615897 3.501081 2.130275 2.769283 3.983320 16 H 3.747885 3.486253 2.226334 1.111034 2.217923 17 O 2.678424 2.907657 2.376928 1.435280 2.381414 18 S 1.885525 2.656717 3.031928 2.681518 3.033879 19 O 2.671990 2.939034 3.498318 3.653814 4.296387 6 7 8 9 10 6 C 0.000000 7 H 2.187635 0.000000 8 H 2.161194 4.322167 0.000000 9 H 1.083494 2.461700 2.602398 0.000000 10 C 3.620280 2.661098 5.123718 4.296622 0.000000 11 H 3.992833 2.475663 5.775286 4.465614 1.080407 12 H 4.517061 3.739583 5.756419 5.236888 1.078702 13 C 4.139229 4.663764 4.279846 5.126034 3.026260 14 H 4.835908 4.991890 5.215608 5.760314 2.825477 15 H 4.777041 5.588423 4.443218 5.772468 4.106749 16 H 3.378799 4.852408 2.498013 4.343480 4.685380 17 O 2.858709 3.671402 3.167233 3.859042 4.117218 18 S 2.689674 2.491094 4.002667 3.493424 3.632192 19 O 3.890418 2.962614 5.319817 4.678118 3.442291 11 12 13 14 15 11 H 0.000000 12 H 1.800214 0.000000 13 C 4.106142 2.818722 0.000000 14 H 3.861655 2.246243 1.082114 0.000000 15 H 5.186100 3.857788 1.081527 1.805375 0.000000 16 H 5.609692 5.011108 2.694506 3.776458 2.499948 17 O 4.812933 4.715645 3.355796 4.261170 3.650632 18 S 3.973013 4.470307 4.193862 4.838650 4.818703 19 O 3.655570 4.135651 4.393357 4.780681 5.101316 16 17 18 19 16 H 0.000000 17 O 2.015889 0.000000 18 S 3.588843 1.703343 0.000000 19 O 4.495384 2.678652 1.456355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3442139 1.1398848 0.9688808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9493221145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000591 -0.000047 0.000331 Rot= 1.000000 -0.000058 0.000005 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) = -0.314497009111E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900177 0.000487890 -0.000263258 2 6 -0.000228150 0.000262626 -0.000342365 3 6 0.000131984 0.000839570 -0.000796780 4 6 0.005353119 -0.001254275 0.002141044 5 6 0.002172685 -0.000024551 -0.002201248 6 6 0.000622805 0.001713043 0.000830178 7 1 0.000126974 -0.000272777 -0.000053716 8 1 -0.000673968 0.000655511 -0.000417754 9 1 -0.000161347 -0.000019844 -0.000225867 10 6 0.000527409 -0.001035160 0.002166659 11 1 -0.000043229 0.000096881 -0.000123788 12 1 0.000582949 0.000515359 -0.000596507 13 6 0.000879263 -0.001406443 0.001877175 14 1 -0.000251917 -0.000052762 -0.000118880 15 1 -0.000146352 0.000324963 0.000009806 16 1 -0.000884033 0.000627453 0.000573616 17 8 -0.007414063 0.001676877 -0.002741420 18 16 -0.001172460 -0.000731942 0.002724905 19 8 0.001478509 -0.002402418 -0.002441799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007414063 RMS 0.001653829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28126 NET REACTION COORDINATE UP TO THIS POINT = 5.14812 # 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 -0.425386 0.157387 1.233979 2 6 0 0.799710 0.834731 0.663489 3 6 0 1.445358 0.036701 -0.408252 4 6 0 0.698880 -1.261844 -0.687936 5 6 0 0.449366 -1.994901 0.609839 6 6 0 -0.137462 -1.266274 1.573703 7 1 0 -0.888842 0.727471 2.059772 8 1 0 0.728508 -3.026972 0.683470 9 1 0 -0.396272 -1.635927 2.556253 10 6 0 1.195787 2.048861 1.055242 11 1 0 0.700581 2.620714 1.826534 12 1 0 2.045979 2.561881 0.630795 13 6 0 2.517390 0.399206 -1.113834 14 1 0 3.065221 1.317757 -0.937147 15 1 0 2.933337 -0.198511 -1.913473 16 1 0 1.127074 -1.877741 -1.498807 17 8 0 -0.605708 -0.887318 -1.229574 18 16 0 -1.583794 0.088029 -0.242381 19 8 0 -1.724721 1.465416 -0.695999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511659 0.000000 3 C 2.492222 1.484029 0.000000 4 C 2.640445 2.496426 1.523703 0.000000 5 C 2.405636 2.851743 2.481111 1.511240 0.000000 6 C 1.491685 2.474066 2.851527 2.411327 1.343242 7 H 1.105315 2.193700 3.466525 3.745415 3.362204 8 H 3.431424 3.862411 3.330438 2.235466 1.071687 9 H 2.228280 3.334229 3.870087 3.444424 2.152323 10 C 2.497564 1.335837 2.500578 3.774435 4.136126 11 H 2.772527 2.133597 3.496582 4.625670 4.779891 12 H 3.500438 2.130094 2.795872 4.263168 4.828444 13 C 3.772351 2.509778 1.333608 2.499491 3.602710 14 H 4.271368 2.815651 2.131852 3.509419 4.495505 15 H 4.616724 3.501527 2.129577 2.761417 3.970420 16 H 3.744329 3.484278 2.226140 1.104623 2.217972 17 O 2.681980 2.919647 2.394838 1.461366 2.392354 18 S 1.877860 2.656926 3.034124 2.689103 3.032922 19 O 2.669087 2.935766 3.489043 3.648541 4.290182 6 7 8 9 10 6 C 0.000000 7 H 2.185373 0.000000 8 H 2.154640 4.313452 0.000000 9 H 1.081217 2.464705 2.589874 0.000000 10 C 3.610606 2.664739 5.110836 4.285482 0.000000 11 H 3.984334 2.482949 5.762268 4.455847 1.080341 12 H 4.506801 3.744357 5.742280 5.224325 1.079894 13 C 4.128549 4.667114 4.262522 5.108887 3.028678 14 H 4.820660 4.996456 5.192620 5.736726 2.828235 15 H 4.767633 5.590454 4.427819 5.755946 4.108897 16 H 3.378352 4.849178 2.498384 4.338498 4.684666 17 O 2.867267 3.675255 3.165120 3.864810 4.133633 18 S 2.687783 2.488323 3.988379 3.494937 3.640709 19 O 3.890125 2.972798 5.301209 4.686176 3.454942 11 12 13 14 15 11 H 0.000000 12 H 1.800930 0.000000 13 C 4.108730 2.818355 0.000000 14 H 3.863568 2.246139 1.084008 0.000000 15 H 5.188534 3.857521 1.081527 1.808224 0.000000 16 H 5.610338 5.008975 2.695491 3.779297 2.500870 17 O 4.832440 4.731743 3.379687 4.292271 3.669743 18 S 3.989145 4.478575 4.204280 4.858834 4.824845 19 O 3.685102 4.144973 4.393961 4.798281 5.093958 16 17 18 19 16 H 0.000000 17 O 2.013940 0.000000 18 S 3.576543 1.697794 0.000000 19 O 4.466982 2.659370 1.456992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3478386 1.1358618 0.9682814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8772870046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000527 -0.000038 0.000361 Rot= 1.000000 -0.000187 0.000011 0.000124 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316494966058E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002340378 -0.000382627 0.001620841 2 6 -0.000424625 0.000740242 0.000521482 3 6 -0.000367621 0.000792540 -0.000706744 4 6 -0.007793543 0.003435680 -0.003569211 5 6 -0.000641083 0.004126943 -0.000979475 6 6 0.001324218 0.000866912 -0.001643397 7 1 0.000053340 0.000047795 -0.000460260 8 1 0.001047151 -0.004082245 0.000307515 9 1 -0.000914704 0.000185778 0.000901317 10 6 0.000912810 -0.001365387 0.001547986 11 1 -0.000311375 0.000007866 -0.000434768 12 1 0.000229262 0.000334207 -0.000263467 13 6 0.001794299 -0.000270376 0.001975624 14 1 -0.000984436 -0.000544197 -0.000784327 15 1 0.000123954 0.000353589 0.000130773 16 1 0.001189562 -0.000997124 -0.000511322 17 8 0.004665933 -0.001196776 0.003913236 18 16 -0.003362164 -0.000182215 0.000374249 19 8 0.001118645 -0.001870604 -0.001940051 ------------------------------------------------------------------- Cartesian Forces: Max 0.007793543 RMS 0.001942989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 5.43878 # 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 -0.417846 0.160070 1.239867 2 6 0 0.799725 0.838663 0.662996 3 6 0 1.441127 0.041661 -0.412522 4 6 0 0.684740 -1.252994 -0.698708 5 6 0 0.449702 -1.989155 0.603032 6 6 0 -0.133024 -1.262454 1.571028 7 1 0 -0.885496 0.729999 2.060816 8 1 0 0.748432 -3.027122 0.675512 9 1 0 -0.387506 -1.627364 2.557407 10 6 0 1.203363 2.047481 1.062025 11 1 0 0.715895 2.615546 1.840900 12 1 0 2.057378 2.559980 0.639269 13 6 0 2.525635 0.395412 -1.104104 14 1 0 3.079469 1.306313 -0.919909 15 1 0 2.947727 -0.201292 -1.899917 16 1 0 1.119907 -1.869227 -1.510213 17 8 0 -0.606461 -0.890893 -1.222342 18 16 0 -1.590997 0.084690 -0.240107 19 8 0 -1.721962 1.457163 -0.708113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508559 0.000000 3 C 2.490018 1.484367 0.000000 4 C 2.640174 2.498498 1.526484 0.000000 5 C 2.403616 2.850030 2.477597 1.513837 0.000000 6 C 1.488075 2.471688 2.848357 2.412578 1.343384 7 H 1.103391 2.192186 3.464734 3.743377 3.361798 8 H 3.440479 3.866146 3.328825 2.245010 1.082529 9 H 2.220756 3.328604 3.866526 3.448500 2.156709 10 C 2.494447 1.335436 2.500827 3.776545 4.131962 11 H 2.770555 2.133495 3.496964 4.627762 4.775610 12 H 3.499575 2.131944 2.797850 4.267680 4.824994 13 C 3.770102 2.509557 1.334011 2.504093 3.593044 14 H 4.267285 2.814519 2.130951 3.511938 4.482759 15 H 4.616916 3.501991 2.131013 2.769493 3.962491 16 H 3.747755 3.486835 2.227016 1.107995 2.220216 17 O 2.683761 2.919457 2.391251 1.439621 2.377741 18 S 1.890049 2.664511 3.037326 2.679308 3.029219 19 O 2.679140 2.936220 3.477952 3.624535 4.279291 6 7 8 9 10 6 C 0.000000 7 H 2.185401 0.000000 8 H 2.166325 4.324898 0.000000 9 H 1.082065 2.460032 2.605994 0.000000 10 C 3.605647 2.663959 5.109594 4.274520 0.000000 11 H 3.978993 2.483568 5.761848 4.442203 1.080263 12 H 4.503004 3.745683 5.738499 5.214458 1.081998 13 C 4.119869 4.665242 4.247261 5.097517 3.028177 14 H 4.808684 4.993777 5.172790 5.719975 2.827927 15 H 4.760730 5.590019 4.410788 5.746756 4.107662 16 H 3.381132 4.850759 2.501221 4.344689 4.686574 17 O 2.857467 3.672094 3.162446 3.857050 4.138580 18 S 2.687135 2.491666 3.999333 3.493652 3.654660 19 O 3.887869 2.982517 5.303402 4.686011 3.469783 11 12 13 14 15 11 H 0.000000 12 H 1.801827 0.000000 13 C 4.108188 2.818505 0.000000 14 H 3.862984 2.246640 1.081850 0.000000 15 H 5.187424 3.855491 1.080526 1.802954 0.000000 16 H 5.613054 5.011686 2.696217 3.777882 2.504956 17 O 4.840165 4.740271 3.388006 4.301774 3.683329 18 S 4.007190 4.495665 4.217783 4.875217 4.841154 19 O 3.712475 4.161137 4.396158 4.808467 5.096751 16 17 18 19 16 H 0.000000 17 O 2.005082 0.000000 18 S 3.574907 1.698782 0.000000 19 O 4.447972 2.649932 1.455975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3517140 1.1331382 0.9680418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9596576193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000856 0.000000 0.000377 Rot= 1.000000 -0.000121 0.000052 0.000065 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) = -0.319602418775E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002447913 0.000835303 -0.002282584 2 6 0.000690662 0.000471905 0.000076288 3 6 0.000553933 0.000797738 -0.000851474 4 6 0.001907827 0.000338238 0.000532817 5 6 0.001618378 -0.000710913 0.000341810 6 6 0.002349084 -0.001429236 -0.000627350 7 1 0.000078094 0.000251710 0.000348753 8 1 -0.001185025 0.001353964 0.000057670 9 1 -0.000554480 -0.000513992 0.000367460 10 6 0.002013869 -0.000273429 0.001371839 11 1 -0.000384432 0.000040506 -0.000528316 12 1 -0.000735293 -0.000156043 -0.000072341 13 6 0.000451031 -0.001009859 0.002156239 14 1 -0.000524222 0.000433324 -0.000402617 15 1 -0.000057712 -0.000124956 -0.000227226 16 1 0.000772866 -0.000470201 0.000162788 17 8 -0.004819031 0.001011792 -0.001798696 18 16 -0.000200293 0.000475660 0.003165422 19 8 0.000472657 -0.001321509 -0.001790484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819031 RMS 0.001263623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27430 NET REACTION COORDINATE UP TO THIS POINT = 5.71308 # 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 -0.425228 0.161972 1.229777 2 6 0 0.799295 0.841838 0.660612 3 6 0 1.439569 0.045293 -0.415826 4 6 0 0.685102 -1.249078 -0.703141 5 6 0 0.456420 -1.986320 0.600179 6 6 0 -0.125862 -1.261860 1.567145 7 1 0 -0.880868 0.731284 2.061457 8 1 0 0.755267 -3.022134 0.671242 9 1 0 -0.379903 -1.624774 2.555977 10 6 0 1.212406 2.044613 1.070746 11 1 0 0.723617 2.610775 1.850044 12 1 0 2.065675 2.557194 0.649898 13 6 0 2.534118 0.392686 -1.094623 14 1 0 3.074161 1.308537 -0.918173 15 1 0 2.975629 -0.210227 -1.874915 16 1 0 1.130864 -1.867569 -1.512321 17 8 0 -0.621048 -0.892110 -1.222364 18 16 0 -1.594750 0.084380 -0.230259 19 8 0 -1.721002 1.451388 -0.723693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511828 0.000000 3 C 2.489797 1.484302 0.000000 4 C 2.638194 2.498958 1.525505 0.000000 5 C 2.406005 2.849508 2.475136 1.514749 0.000000 6 C 1.493565 2.470479 2.844538 2.410814 1.341238 7 H 1.106081 2.190328 3.462938 3.743942 3.362893 8 H 3.441520 3.864237 3.325521 2.244454 1.080402 9 H 2.225606 3.326724 3.864093 3.449237 2.157614 10 C 2.500294 1.336240 2.501755 3.777979 4.128119 11 H 2.775106 2.132982 3.496920 4.628035 4.771461 12 H 3.503991 2.132201 2.799540 4.269005 4.820342 13 C 3.770118 2.508425 1.333974 2.503499 3.584529 14 H 4.263100 2.808093 2.126036 3.506456 4.473706 15 H 4.619900 3.503165 2.133943 2.774667 3.953101 16 H 3.749608 3.488905 2.226351 1.111758 2.220728 17 O 2.676272 2.927379 2.403200 1.450189 2.383254 18 S 1.872300 2.664365 3.040239 2.683180 3.030632 19 O 2.675382 2.939344 3.472908 3.616943 4.279210 6 7 8 9 10 6 C 0.000000 7 H 2.187922 0.000000 8 H 2.162775 4.324093 0.000000 9 H 1.083527 2.458968 2.606426 0.000000 10 C 3.601407 2.662355 5.102989 4.266820 0.000000 11 H 3.974789 2.480233 5.755018 4.433505 1.080166 12 H 4.497706 3.742802 5.731189 5.206039 1.080705 13 C 4.110721 4.662362 4.235986 5.088078 3.027310 14 H 4.798322 4.985346 5.163160 5.710043 2.822010 15 H 4.751101 5.590531 4.395422 5.735272 4.107332 16 H 3.380733 4.855203 2.498407 4.346541 4.688715 17 O 2.857147 3.672383 3.164962 3.856269 4.152619 18 S 2.683404 2.485976 3.998214 3.487144 3.662683 19 O 3.892830 2.996904 5.300014 4.692286 3.489528 11 12 13 14 15 11 H 0.000000 12 H 1.801206 0.000000 13 C 4.107176 2.819200 0.000000 14 H 3.857966 2.243888 1.077759 0.000000 15 H 5.186996 3.855038 1.080413 1.797696 0.000000 16 H 5.614883 5.012743 2.693018 3.770552 2.506275 17 O 4.849538 4.756212 3.409119 4.311606 3.718450 18 S 4.010631 4.504242 4.229625 4.875501 4.866215 19 O 3.734229 4.177138 4.400509 4.801230 5.113180 16 17 18 19 16 H 0.000000 17 O 2.026028 0.000000 18 S 3.589256 1.698795 0.000000 19 O 4.446408 2.636390 1.458810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3553758 1.1297424 0.9660524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8636739381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000737 -0.000035 0.000398 Rot= 1.000000 -0.000060 0.000112 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321328553259E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002552121 0.000418965 0.002427363 2 6 -0.000038208 0.001016723 -0.000059526 3 6 0.000237314 0.000243481 -0.000758666 4 6 -0.001676765 -0.000142173 -0.001473027 5 6 0.001598030 -0.000454051 -0.001848075 6 6 -0.000378072 0.001502623 0.000919374 7 1 -0.000167162 -0.000358135 -0.000559929 8 1 -0.000573911 0.000297854 0.000120412 9 1 -0.000137196 -0.000091611 -0.000332787 10 6 0.000041354 -0.001510923 0.000659919 11 1 -0.000172245 0.000028697 -0.000262615 12 1 -0.000049975 -0.000110384 -0.000064397 13 6 -0.000660410 -0.001817616 0.001328156 14 1 0.001078381 0.002029445 0.000339740 15 1 -0.000636760 -0.000263283 -0.000494856 16 1 -0.001614825 0.001185797 0.001039560 17 8 0.002946900 -0.001373721 0.000423922 18 16 -0.002911419 0.002128680 -0.000887271 19 8 0.000562848 -0.002730369 -0.000517297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946900 RMS 0.001198776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 5.99351 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418171 0.165858 1.235796 2 6 0 0.799590 0.845183 0.658714 3 6 0 1.436356 0.048523 -0.419788 4 6 0 0.675248 -1.243119 -0.709909 5 6 0 0.462209 -1.981452 0.595762 6 6 0 -0.115018 -1.255947 1.569484 7 1 0 -0.884383 0.734964 2.056262 8 1 0 0.746390 -3.013446 0.662342 9 1 0 -0.360084 -1.621448 2.559922 10 6 0 1.221215 2.040439 1.079045 11 1 0 0.732368 2.604766 1.859785 12 1 0 2.085187 2.547734 0.669084 13 6 0 2.541430 0.387675 -1.083921 14 1 0 3.086220 1.305559 -0.899882 15 1 0 2.996393 -0.224721 -1.850113 16 1 0 1.103517 -1.851213 -1.527365 17 8 0 -0.625630 -0.892769 -1.221632 18 16 0 -1.602499 0.082930 -0.231285 19 8 0 -1.723809 1.441485 -0.733064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509122 0.000000 3 C 2.488774 1.484353 0.000000 4 C 2.639422 2.499919 1.527022 0.000000 5 C 2.407416 2.847395 2.470042 1.515024 0.000000 6 C 1.491569 2.465919 2.840001 2.412534 1.344501 7 H 1.101998 2.191131 3.462348 3.741252 3.365306 8 H 3.434097 3.858997 3.320046 2.241024 1.072475 9 H 2.225117 3.323207 3.859361 3.450629 2.159558 10 C 2.495237 1.335321 2.502102 3.778914 4.121318 11 H 2.767919 2.131483 3.496631 4.627398 4.764886 12 H 3.501614 2.133435 2.802263 4.273186 4.811753 13 C 3.766899 2.506012 1.333148 2.506394 3.571731 14 H 4.259202 2.805324 2.129010 3.513494 4.463948 15 H 4.618943 3.502120 2.134059 2.779373 3.935798 16 H 3.744218 3.484518 2.224074 1.105182 2.221690 17 O 2.683782 2.930432 2.404324 1.441142 2.381501 18 S 1.887283 2.672669 3.044890 2.678735 3.034584 19 O 2.684832 2.942816 3.467727 3.600432 4.273283 6 7 8 9 10 6 C 0.000000 7 H 2.189201 0.000000 8 H 2.157252 4.318913 0.000000 9 H 1.083797 2.466017 2.600529 0.000000 10 C 3.590572 2.663224 5.093216 4.254753 0.000000 11 H 3.963261 2.479647 5.744420 4.420919 1.080273 12 H 4.485489 3.745497 5.720065 5.190058 1.082527 13 C 4.098630 4.660210 4.223650 5.072765 3.025396 14 H 4.786127 4.982977 5.154527 5.693385 2.816815 15 H 4.736872 5.589381 4.376292 5.715347 4.106357 16 H 3.380776 4.845868 2.504623 4.347509 4.685315 17 O 2.860586 3.668932 3.151042 3.860264 4.160248 18 S 2.692204 2.484695 3.987906 3.498476 3.677249 19 O 3.894364 2.997357 5.281614 4.699474 3.509365 11 12 13 14 15 11 H 0.000000 12 H 1.803092 0.000000 13 C 4.105313 2.819049 0.000000 14 H 3.852832 2.237570 1.083134 0.000000 15 H 5.186053 3.855276 1.081235 1.803542 0.000000 16 H 5.609481 5.013860 2.697565 3.780219 2.516470 17 O 4.855105 4.770786 3.418884 4.325969 3.736352 18 S 4.022913 4.526030 4.241698 4.891414 4.885187 19 O 3.756181 4.206929 4.407479 4.814840 5.128776 16 17 18 19 16 H 0.000000 17 O 2.000510 0.000000 18 S 3.569770 1.699132 0.000000 19 O 4.412091 2.625535 1.453330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3593230 1.1247626 0.9652033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8879951689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000441 0.000032 0.000477 Rot= 1.000000 -0.000149 0.000098 0.000160 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321686569898E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158048 -0.000533572 -0.002243025 2 6 0.000236217 0.000419535 -0.000042180 3 6 0.000001694 0.000108613 -0.000124094 4 6 0.001469189 0.000876383 0.001260734 5 6 -0.002446036 0.004108458 0.000437138 6 6 0.001027663 -0.000484935 -0.001277726 7 1 -0.000067150 0.000281936 0.001101189 8 1 0.001194211 -0.003251624 0.000329718 9 1 -0.000125982 -0.000036411 -0.000534787 10 6 0.001274196 0.000189922 0.000622950 11 1 0.000045594 0.000069195 -0.000212985 12 1 -0.001086549 -0.000335685 -0.000038144 13 6 0.001578931 -0.000389324 0.001255901 14 1 -0.000264023 -0.000270906 -0.000212308 15 1 -0.001118868 0.000465498 -0.000577695 16 1 0.001456862 -0.001450412 -0.000672600 17 8 -0.002484238 0.000430688 -0.000390126 18 16 0.000700206 -0.001775455 0.002993902 19 8 -0.000233869 0.001578097 -0.001675863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108458 RMS 0.001255676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27591 NET REACTION COORDINATE UP TO THIS POINT = 6.26942 # 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 -0.420638 0.167820 1.231336 2 6 0 0.801972 0.847633 0.660533 3 6 0 1.436762 0.052060 -0.420166 4 6 0 0.675295 -1.237991 -0.714735 5 6 0 0.462247 -1.976434 0.589831 6 6 0 -0.113626 -1.254570 1.562671 7 1 0 -0.876223 0.733418 2.065946 8 1 0 0.766011 -3.014142 0.658625 9 1 0 -0.358649 -1.620762 2.549393 10 6 0 1.227535 2.039976 1.084402 11 1 0 0.743630 2.604232 1.867600 12 1 0 2.085929 2.546219 0.668560 13 6 0 2.549386 0.384802 -1.075873 14 1 0 3.116715 1.289320 -0.871889 15 1 0 2.975985 -0.218583 -1.864951 16 1 0 1.107518 -1.849490 -1.532946 17 8 0 -0.634933 -0.894778 -1.220134 18 16 0 -1.604694 0.081228 -0.220829 19 8 0 -1.725662 1.435545 -0.750722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510873 0.000000 3 C 2.488131 1.484522 0.000000 4 C 2.639047 2.501447 1.526707 0.000000 5 C 2.406001 2.845306 2.466690 1.514128 0.000000 6 C 1.492392 2.464027 2.835952 2.410239 1.341318 7 H 1.106359 2.191932 3.463366 3.745110 3.363586 8 H 3.443983 3.861943 3.318929 2.247012 1.083440 9 H 2.222644 3.317801 3.852287 3.445300 2.154125 10 C 2.498606 1.335085 2.501862 3.779806 4.118473 11 H 2.774248 2.132147 3.496839 4.629881 4.763861 12 H 3.500911 2.129274 2.797780 4.268915 4.805927 13 C 3.767140 2.506547 1.333642 2.505214 3.564570 14 H 4.265464 2.810951 2.134739 3.517461 4.455107 15 H 4.612304 3.498745 2.128346 2.766832 3.928724 16 H 3.747807 3.489868 2.227683 1.109151 2.222312 17 O 2.680437 2.938979 2.414202 1.445656 2.376922 18 S 1.875705 2.675111 3.048121 2.680043 3.027109 19 O 2.690495 2.954017 3.467597 3.593561 4.269149 6 7 8 9 10 6 C 0.000000 7 H 2.187907 0.000000 8 H 2.164984 4.326857 0.000000 9 H 1.080627 2.458408 2.604107 0.000000 10 C 3.589079 2.663892 5.092976 4.250081 0.000000 11 H 3.964621 2.482582 5.747021 4.419326 1.079790 12 H 4.481459 3.743432 5.714884 5.184326 1.079837 13 C 4.091588 4.661262 4.212094 5.061770 3.025505 14 H 4.778448 4.988332 5.136932 5.679076 2.821270 15 H 4.729435 5.585495 4.366642 5.707216 4.105710 16 H 3.380527 4.853726 2.505199 4.343668 4.689655 17 O 2.853982 3.675263 3.159760 3.848729 4.170426 18 S 2.681140 2.487038 3.996874 3.481886 3.682641 19 O 3.897072 3.024590 5.290975 4.701117 3.529078 11 12 13 14 15 11 H 0.000000 12 H 1.800785 0.000000 13 C 4.104955 2.815948 0.000000 14 H 3.855557 2.239486 1.087025 0.000000 15 H 5.184942 3.854219 1.081066 1.811007 0.000000 16 H 5.615315 5.012601 2.698140 3.784970 2.502249 17 O 4.865964 4.776056 3.434826 4.355046 3.729847 18 S 4.030100 4.526355 4.252016 4.916815 4.876027 19 O 3.784024 4.216181 4.414275 4.846100 5.107164 16 17 18 19 16 H 0.000000 17 O 2.011334 0.000000 18 S 3.578466 1.700480 0.000000 19 O 4.407975 2.615424 1.459313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3628608 1.1218828 0.9637554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8062700925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000586 -0.000111 0.000116 Rot= 1.000000 -0.000127 -0.000027 0.000038 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) = -0.322803863554E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818555 0.001236549 0.001124080 2 6 -0.000460138 -0.000539275 -0.000176516 3 6 0.000435690 0.000482519 -0.000028442 4 6 -0.000947191 0.000339346 -0.000985292 5 6 0.002133865 -0.002647666 -0.001110725 6 6 -0.000387311 0.000567916 0.000179647 7 1 0.000067507 -0.000368916 -0.000756469 8 1 -0.000992142 0.001749753 0.000011845 9 1 -0.000409255 -0.000526243 0.001177487 10 6 0.000027183 -0.000288965 0.000537159 11 1 -0.000149234 0.000085436 -0.000047655 12 1 0.000319767 0.000349708 -0.000198060 13 6 0.000854279 0.000896530 0.000912678 14 1 -0.001664154 -0.001991077 -0.000879287 15 1 0.000292636 0.000447811 -0.000085908 16 1 0.000065058 0.000171674 0.000505355 17 8 0.001119981 -0.000138000 0.000185701 18 16 -0.001431136 0.002902462 -0.001195415 19 8 0.000306041 -0.002729563 0.000829816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902462 RMS 0.001016198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004491257 Current lowest Hessian eigenvalue = 0.0000263416 Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26393 NET REACTION COORDINATE UP TO THIS POINT = 6.53335 # 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 -0.422257 0.172452 1.230816 2 6 0 0.805766 0.847937 0.664250 3 6 0 1.436362 0.053285 -0.419452 4 6 0 0.675195 -1.236869 -0.713181 5 6 0 0.468313 -1.973517 0.593884 6 6 0 -0.113011 -1.248944 1.564550 7 1 0 -0.885160 0.739098 2.056569 8 1 0 0.766500 -3.004931 0.665722 9 1 0 -0.353865 -1.613706 2.555576 10 6 0 1.243743 2.034204 1.100172 11 1 0 0.763320 2.597480 1.886434 12 1 0 2.109389 2.538174 0.690943 13 6 0 2.543867 0.381726 -1.082279 14 1 0 3.116780 1.275946 -0.879540 15 1 0 2.949574 -0.211602 -1.891118 16 1 0 1.117601 -1.851757 -1.525871 17 8 0 -0.630982 -0.893356 -1.219963 18 16 0 -1.607724 0.081296 -0.228025 19 8 0 -1.739309 1.428847 -0.753243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511727 0.000000 3 C 2.488383 1.484430 0.000000 4 C 2.640021 2.502155 1.526482 0.000000 5 C 2.409146 2.842433 2.464121 1.514553 0.000000 6 C 1.492440 2.460000 2.834187 2.410285 1.343554 7 H 1.103283 2.193087 3.462727 3.743082 3.365949 8 H 3.439221 3.853068 3.313457 2.244048 1.076053 9 H 2.224866 3.313841 3.851566 3.447571 2.157238 10 C 2.501748 1.337565 2.504076 3.783043 4.113326 11 H 2.777803 2.134581 3.499003 4.633357 4.759384 12 H 3.506756 2.134725 2.803680 4.275445 4.801866 13 C 3.767241 2.507731 1.331835 2.499604 3.558739 14 H 4.265687 2.811986 2.128471 3.507599 4.443464 15 H 4.611206 3.499778 2.127388 2.758896 3.928898 16 H 3.750721 3.490303 2.225973 1.110980 2.220307 17 O 2.680640 2.940511 2.410572 1.442542 2.380176 18 S 1.881982 2.684926 3.050227 2.680421 3.034422 19 O 2.692516 2.970547 3.476848 3.596870 4.273690 6 7 8 9 10 6 C 0.000000 7 H 2.188745 0.000000 8 H 2.159843 4.322058 0.000000 9 H 1.083141 2.463122 2.600437 0.000000 10 C 3.582665 2.669124 5.080294 4.240024 0.000000 11 H 3.958098 2.489984 5.733861 4.407941 1.079951 12 H 4.477110 3.750858 5.703508 5.175190 1.082034 13 C 4.089474 4.662436 4.205233 5.060889 3.030528 14 H 4.772861 4.992441 5.122261 5.674107 2.828866 15 H 4.732563 5.585092 4.371033 5.714167 4.111122 16 H 3.380605 4.853602 2.501232 4.345123 4.691770 17 O 2.854514 3.669492 3.157136 3.853621 4.179501 18 S 2.686453 2.484787 3.995062 3.491938 3.702542 19 O 3.897124 3.016682 5.286863 4.703708 3.563734 11 12 13 14 15 11 H 0.000000 12 H 1.801282 0.000000 13 C 4.110130 2.825484 0.000000 14 H 3.864691 2.252659 1.081185 0.000000 15 H 5.190429 3.864483 1.082062 1.806668 0.000000 16 H 5.618278 5.016912 2.686905 3.767889 2.485888 17 O 4.876445 4.789217 3.424100 4.343671 3.706159 18 S 4.052650 4.549471 4.249202 4.916564 4.860107 19 O 3.820570 4.257788 4.421575 4.860137 5.096220 16 17 18 19 16 H 0.000000 17 O 2.017338 0.000000 18 S 3.584480 1.699386 0.000000 19 O 4.418286 2.615118 1.452261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634886 1.1163413 0.9631398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7212068158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000237 0.000008 0.000213 Rot= 1.000000 -0.000038 -0.000100 0.000108 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) = -0.322470266209E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012427 0.000422343 -0.001211661 2 6 0.000415154 0.002074220 0.001354496 3 6 -0.001376481 -0.000019061 0.001174018 4 6 0.000903126 -0.000374467 -0.000417066 5 6 -0.001614718 0.002036043 0.000321393 6 6 0.000548003 -0.000525601 -0.000136502 7 1 -0.000026316 0.000184879 0.000381374 8 1 0.000415859 -0.001561002 0.000147987 9 1 -0.000310787 -0.000109324 -0.000114922 10 6 -0.000566961 -0.002410774 -0.000992455 11 1 -0.000146918 -0.000193744 -0.000186547 12 1 -0.000653828 -0.000591828 0.000115077 13 6 0.001110709 0.000496404 -0.001632401 14 1 0.000053951 0.000465912 -0.000373110 15 1 0.000695198 0.000069645 0.000719635 16 1 -0.001049343 0.000711070 0.000627505 17 8 0.000060844 -0.000813850 -0.000934802 18 16 0.000516440 -0.002460031 0.002459981 19 8 0.000013641 0.002599166 -0.001302001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599166 RMS 0.001039936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 6.79801 # 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 -0.422321 0.174573 1.229150 2 6 0 0.807485 0.848315 0.665685 3 6 0 1.436267 0.056095 -0.420714 4 6 0 0.677370 -1.235700 -0.709007 5 6 0 0.460289 -1.970900 0.595413 6 6 0 -0.117734 -1.247572 1.565271 7 1 0 -0.886967 0.744561 2.053272 8 1 0 0.763801 -3.009667 0.670508 9 1 0 -0.370983 -1.610812 2.550343 10 6 0 1.251389 2.027937 1.110573 11 1 0 0.773125 2.586967 1.901255 12 1 0 2.129651 2.524275 0.716890 13 6 0 2.535998 0.391160 -1.092699 14 1 0 3.075170 1.309358 -0.925345 15 1 0 2.968813 -0.217517 -1.873879 16 1 0 1.105293 -1.848339 -1.523610 17 8 0 -0.629469 -0.895658 -1.222369 18 16 0 -1.606172 0.077340 -0.222598 19 8 0 -1.735343 1.428190 -0.766045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511239 0.000000 3 C 2.488059 1.484333 0.000000 4 C 2.637166 2.499966 1.525704 0.000000 5 C 2.404928 2.841383 2.468554 1.512995 0.000000 6 C 1.492732 2.461307 2.838768 2.409289 1.340873 7 H 1.104518 2.192563 3.462949 3.741493 3.363656 8 H 3.443595 3.858232 3.322931 2.248886 1.084801 9 H 2.221663 3.314820 3.856412 3.444287 2.154629 10 C 2.500064 1.336594 2.503434 3.780436 4.108762 11 H 2.774970 2.133243 3.498087 4.629841 4.751552 12 H 3.506575 2.135319 2.804789 4.275479 4.796679 13 C 3.766901 2.507721 1.331631 2.499679 3.568981 14 H 4.261693 2.808262 2.123988 3.503366 4.462108 15 H 4.613275 3.500960 2.129612 2.764839 3.932486 16 H 3.742121 3.486208 2.225487 1.105451 2.218403 17 O 2.682956 2.944661 2.411587 1.444645 2.376564 18 S 1.875775 2.684993 3.048957 2.678663 3.022366 19 O 2.697477 2.975244 3.472897 3.594545 4.269448 6 7 8 9 10 6 C 0.000000 7 H 2.190538 0.000000 8 H 2.163951 4.327967 0.000000 9 H 1.080021 2.461930 2.603519 0.000000 10 C 3.579135 2.666141 5.080241 4.236216 0.000000 11 H 3.950975 2.484649 5.730369 4.399051 1.080014 12 H 4.471837 3.748772 5.700194 5.168527 1.082904 13 C 4.097871 4.662480 4.220807 5.072494 3.030456 14 H 4.789123 4.988957 5.152005 5.699454 2.826215 15 H 4.734505 5.587052 4.374024 5.715702 4.110785 16 H 3.376078 4.846268 2.505883 4.339689 4.688900 17 O 2.855986 3.672390 3.161205 3.848587 4.186604 18 S 2.677185 2.478310 3.992997 3.473435 3.707807 19 O 3.900179 3.022522 5.291878 4.700578 3.577983 11 12 13 14 15 11 H 0.000000 12 H 1.801892 0.000000 13 C 4.110116 2.826643 0.000000 14 H 3.862818 2.250992 1.077869 0.000000 15 H 5.190165 3.864414 1.080767 1.800660 0.000000 16 H 5.613553 5.018855 2.692204 3.769535 2.500995 17 O 4.883951 4.803063 3.419489 4.321420 3.719136 18 S 4.058329 4.563607 4.244189 4.891492 4.872798 19 O 3.840530 4.282369 4.407550 4.814617 5.105363 16 17 18 19 16 H 0.000000 17 O 2.001937 0.000000 18 S 3.571123 1.703002 0.000000 19 O 4.402132 2.613705 1.461785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3619223 1.1155957 0.9653069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7162119106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000280 0.000118 0.000118 Rot= 1.000000 -0.000079 -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) = -0.322125032944E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580774 0.001400724 -0.000356607 2 6 0.000071862 0.001740103 0.000353371 3 6 -0.001841481 -0.000559608 0.001163574 4 6 -0.001522714 -0.000234248 -0.000439534 5 6 0.002488746 -0.003865937 -0.000296559 6 6 -0.001025441 0.001141105 0.000461618 7 1 0.000256094 -0.000070644 0.000338683 8 1 -0.001118764 0.002292922 -0.000312443 9 1 -0.000217392 -0.000697921 0.001483901 10 6 0.000751231 -0.001688814 0.000137591 11 1 -0.000217790 0.000028471 -0.000311511 12 1 -0.001374380 -0.000500694 -0.000228248 13 6 0.000481477 -0.000092346 -0.001522391 14 1 0.001706781 0.001577763 0.000687840 15 1 -0.000085133 -0.000057767 -0.000397578 16 1 0.001553178 -0.001056160 -0.000783184 17 8 -0.000133022 0.000664338 0.000813316 18 16 -0.001078957 0.004685894 -0.002793431 19 8 0.000724928 -0.004707180 0.002001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707180 RMS 0.001473642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26678 NET REACTION COORDINATE UP TO THIS POINT = 7.06479 # 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 -0.420805 0.179276 1.228760 2 6 0 0.806332 0.849402 0.660307 3 6 0 1.433916 0.055799 -0.426052 4 6 0 0.680833 -1.241055 -0.706936 5 6 0 0.456818 -1.973245 0.598158 6 6 0 -0.126577 -1.243467 1.564658 7 1 0 -0.878169 0.751557 2.056883 8 1 0 0.734516 -3.010496 0.670772 9 1 0 -0.391106 -1.609359 2.549981 10 6 0 1.256937 2.024869 1.111811 11 1 0 0.782860 2.579667 1.908366 12 1 0 2.126075 2.522623 0.712169 13 6 0 2.535405 0.400913 -1.096202 14 1 0 3.060611 1.338234 -0.937327 15 1 0 2.993426 -0.215276 -1.857598 16 1 0 1.130430 -1.862807 -1.512533 17 8 0 -0.627936 -0.900639 -1.216417 18 16 0 -1.604964 0.076821 -0.231534 19 8 0 -1.734923 1.426803 -0.748598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509328 0.000000 3 C 2.488703 1.484535 0.000000 4 C 2.641565 2.501022 1.525733 0.000000 5 C 2.408574 2.844882 2.474015 1.513127 0.000000 6 C 1.491173 2.463386 2.843617 2.410821 1.344265 7 H 1.105656 2.190329 3.463349 3.746957 3.366692 8 H 3.438134 3.860580 3.330818 2.243185 1.076234 9 H 2.223899 3.324189 3.867846 3.448508 2.158935 10 C 2.496940 1.337395 2.504712 3.782327 4.109616 11 H 2.769937 2.133547 3.499042 4.631213 4.748890 12 H 3.499248 2.131686 2.803543 4.274092 4.797109 13 C 3.767459 2.505226 1.334722 2.507394 3.581621 14 H 4.260912 2.805916 2.133583 3.516981 4.483675 15 H 4.619334 3.500966 2.134215 2.779268 3.944055 16 H 3.753814 3.490322 2.225667 1.112519 2.218325 17 O 2.681046 2.939703 2.406383 1.445106 2.370624 18 S 1.882867 2.684512 3.045171 2.680984 3.023592 19 O 2.682009 2.962496 3.467741 3.599317 4.263544 6 7 8 9 10 6 C 0.000000 7 H 2.187989 0.000000 8 H 2.159376 4.321470 0.000000 9 H 1.083842 2.460549 2.600315 0.000000 10 C 3.577876 2.659541 5.081568 4.241696 0.000000 11 H 3.944815 2.474482 5.725723 4.397477 1.080301 12 H 4.470415 3.737701 5.705573 5.175619 1.078366 13 C 4.107349 4.660191 4.243007 5.089235 3.024406 14 H 4.804506 4.982315 5.187306 5.723982 2.814902 15 H 4.743778 5.589917 4.394153 5.729335 4.105001 16 H 3.381236 4.859022 2.498151 4.345495 4.692249 17 O 2.846624 3.675167 3.141537 3.839808 4.187121 18 S 2.674901 2.494063 3.977292 3.471813 3.713481 19 O 3.881787 3.010100 5.272795 4.680251 3.573518 11 12 13 14 15 11 H 0.000000 12 H 1.799546 0.000000 13 C 4.104365 2.817696 0.000000 14 H 3.850620 2.235391 1.086118 0.000000 15 H 5.184669 3.853842 1.081294 1.806877 0.000000 16 H 5.617733 5.017231 2.696612 3.781947 2.510813 17 O 4.885401 4.798202 3.422750 4.323866 3.741002 18 S 4.067569 4.559953 4.242092 4.884352 4.886163 19 O 3.837680 4.271062 4.405563 4.800063 5.126752 16 17 18 19 16 H 0.000000 17 O 2.026154 0.000000 18 S 3.589637 1.697058 0.000000 19 O 4.428925 2.619401 1.451446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3627048 1.1168958 0.9648561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7573057924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000018 0.000163 0.000201 Rot= 1.000000 0.000031 0.000123 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321342564716E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580881 -0.000023342 0.000015503 2 6 0.000601732 0.002033318 0.000747163 3 6 0.001964037 0.001112801 -0.000213162 4 6 0.001446369 -0.000751322 -0.000680507 5 6 -0.001480716 0.001971408 0.001753118 6 6 0.000975112 -0.001541585 -0.000168850 7 1 -0.000129082 -0.000329060 -0.000770921 8 1 0.000715375 -0.001466372 0.000215632 9 1 0.000273369 -0.000032144 -0.000324873 10 6 -0.001491738 -0.002657464 -0.000201826 11 1 -0.000108195 -0.000070231 -0.000321114 12 1 0.000659106 0.000478652 -0.000627968 13 6 -0.000466798 0.000761641 0.000774809 14 1 -0.000548653 -0.002131777 0.000387909 15 1 -0.000994864 0.000586837 -0.000473314 16 1 -0.001852126 0.001486015 0.000891467 17 8 0.001130590 -0.001047255 -0.001900572 18 16 0.000386883 -0.001703521 0.003187608 19 8 -0.000499519 0.003323401 -0.002290102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323401 RMS 0.001259360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25409 NET REACTION COORDINATE UP TO THIS POINT = 7.31888 # 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 -0.422199 0.174365 1.231455 2 6 0 0.806785 0.846995 0.667831 3 6 0 1.433067 0.056088 -0.421064 4 6 0 0.676256 -1.237726 -0.708524 5 6 0 0.462570 -1.972815 0.598556 6 6 0 -0.118610 -1.247688 1.568485 7 1 0 -0.884539 0.743245 2.058157 8 1 0 0.758650 -3.006962 0.672127 9 1 0 -0.365899 -1.611843 2.559613 10 6 0 1.249302 2.026968 1.110833 11 1 0 0.769785 2.587265 1.899876 12 1 0 2.116282 2.527055 0.706139 13 6 0 2.530702 0.395278 -1.096947 14 1 0 3.086271 1.306365 -0.915509 15 1 0 2.952025 -0.205249 -1.890948 16 1 0 1.115811 -1.853938 -1.519321 17 8 0 -0.629930 -0.898942 -1.221179 18 16 0 -1.604792 0.078953 -0.228678 19 8 0 -1.728888 1.429637 -0.760343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.487332 1.484404 0.000000 4 C 2.638962 2.501490 1.526221 0.000000 5 C 2.407023 2.841586 2.469400 1.514752 0.000000 6 C 1.492646 2.460738 2.840042 2.411779 1.343258 7 H 1.104907 2.191883 3.462661 3.743641 3.364836 8 H 3.439200 3.854260 3.321473 2.245703 1.078210 9 H 2.226593 3.316612 3.860403 3.450619 2.159261 10 C 2.498119 1.335818 2.502968 3.781094 4.108484 11 H 2.773030 2.132567 3.497651 4.630664 4.752067 12 H 3.500713 2.130458 2.800545 4.271829 4.795328 13 C 3.766945 2.508063 1.332918 2.501309 3.572081 14 H 4.266173 2.813191 2.130904 3.510473 4.464216 15 H 4.612904 3.500946 2.129809 2.764645 3.939454 16 H 3.747833 3.489150 2.225987 1.109197 2.219517 17 O 2.685247 2.946320 2.410025 1.443506 2.378695 18 S 1.881387 2.685018 3.044031 2.677139 3.027879 19 O 2.692657 2.967961 3.464059 3.591967 4.269165 6 7 8 9 10 6 C 0.000000 7 H 2.188662 0.000000 8 H 2.160576 4.322639 0.000000 9 H 1.084479 2.463105 2.602608 0.000000 10 C 3.578268 2.664329 5.076777 4.236601 0.000000 11 H 3.950434 2.482388 5.727379 4.399720 1.080026 12 H 4.470690 3.743643 5.698217 5.169823 1.079592 13 C 4.101551 4.662578 4.224338 5.078313 3.029636 14 H 4.792148 4.992708 5.152010 5.701745 2.828390 15 H 4.741640 5.586975 4.385185 5.726659 4.110079 16 H 3.380219 4.852330 2.501894 4.346467 4.690092 17 O 2.857498 3.676363 3.155394 3.856466 4.186973 18 S 2.683004 2.487904 3.990010 3.488297 3.706063 19 O 3.896730 3.021258 5.284243 4.704301 3.567593 11 12 13 14 15 11 H 0.000000 12 H 1.800469 0.000000 13 C 4.109329 2.822647 0.000000 14 H 3.864350 2.249601 1.082431 0.000000 15 H 5.189474 3.861193 1.081010 1.804018 0.000000 16 H 5.615596 5.014650 2.690593 3.772906 2.495589 17 O 4.884037 4.795174 3.417606 4.332085 3.709474 18 S 4.057214 4.551206 4.237483 4.897382 4.858856 19 O 3.828868 4.259135 4.396283 4.819235 5.085475 16 17 18 19 16 H 0.000000 17 O 2.012093 0.000000 18 S 3.578198 1.700497 0.000000 19 O 4.410241 2.615790 1.456851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3595190 1.1172748 0.9667908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7354722990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000122 -0.000100 -0.000184 Rot= 1.000000 -0.000002 -0.000174 -0.000068 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) = -0.323389046293E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125488 0.000005800 -0.000126615 2 6 -0.000129590 0.000517307 -0.000048939 3 6 -0.000141955 0.000123240 0.000320680 4 6 0.000285833 -0.000747271 -0.000174979 5 6 -0.000631761 0.000918130 0.000479557 6 6 0.000416581 -0.000476771 0.000113021 7 1 -0.000015289 -0.000115041 -0.000305636 8 1 0.000091942 -0.000593736 -0.000025660 9 1 -0.000021085 0.000119403 -0.000810252 10 6 -0.000552217 -0.000891483 0.000053584 11 1 -0.000033747 -0.000056888 -0.000062138 12 1 0.000364367 0.000260558 -0.000266329 13 6 0.000572444 0.000511516 -0.000195004 14 1 -0.000215184 -0.000149207 0.000032030 15 1 0.000065486 0.000004039 -0.000083780 16 1 -0.000090779 0.000167458 0.000205173 17 8 0.000095595 -0.000076553 0.000079395 18 16 -0.000147816 0.001442424 0.000751353 19 8 0.000212665 -0.000962924 0.000064539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442424 RMS 0.000418578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23909 NET REACTION COORDINATE UP TO THIS POINT = 7.55798 # 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 -0.422280 0.171409 1.228966 2 6 0 0.803800 0.847199 0.661956 3 6 0 1.436602 0.053469 -0.420947 4 6 0 0.676930 -1.238332 -0.713350 5 6 0 0.467424 -1.974251 0.593360 6 6 0 -0.114498 -1.250291 1.563121 7 1 0 -0.886709 0.737570 2.054942 8 1 0 0.771449 -3.008630 0.666311 9 1 0 -0.363608 -1.617251 2.546923 10 6 0 1.237675 2.032223 1.098979 11 1 0 0.747320 2.595532 1.879411 12 1 0 2.106415 2.535657 0.696461 13 6 0 2.545158 0.385469 -1.084614 14 1 0 3.105731 1.290715 -0.894146 15 1 0 2.968976 -0.217912 -1.875694 16 1 0 1.111671 -1.850405 -1.528813 17 8 0 -0.632779 -0.895380 -1.215983 18 16 0 -1.606955 0.083001 -0.224465 19 8 0 -1.732230 1.430213 -0.755030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510452 0.000000 3 C 2.488286 1.484293 0.000000 4 C 2.639740 2.501400 1.526876 0.000000 5 C 2.408199 2.842258 2.465720 1.514253 0.000000 6 C 1.492521 2.460657 2.835882 2.410150 1.342828 7 H 1.103843 2.193228 3.463495 3.743341 3.365096 8 H 3.442995 3.855967 3.316777 2.246409 1.080598 9 H 2.222556 3.315035 3.852313 3.443208 2.152782 10 C 2.496994 1.335485 2.503041 3.780940 4.111055 11 H 2.769010 2.131209 3.496976 4.628809 4.755542 12 H 3.502504 2.132812 2.803303 4.274809 4.799603 13 C 3.768841 2.509189 1.334006 2.502966 3.563825 14 H 4.267003 2.813725 2.130888 3.511102 4.453464 15 H 4.614229 3.501730 2.130283 2.765099 3.929213 16 H 3.747810 3.488742 2.226586 1.108428 2.221263 17 O 2.675841 2.937175 2.411377 1.444159 2.376580 18 S 1.877161 2.679828 3.050036 2.683479 3.033838 19 O 2.690129 2.962972 3.471100 3.595403 4.271652 6 7 8 9 10 6 C 0.000000 7 H 2.188559 0.000000 8 H 2.163545 4.325713 0.000000 9 H 1.079158 2.461882 2.600190 0.000000 10 C 3.580321 2.665145 5.080824 4.240202 0.000000 11 H 3.953874 2.480501 5.734006 4.407639 1.080203 12 H 4.474031 3.746650 5.702821 5.174155 1.081747 13 C 4.093895 4.664600 4.210901 5.065557 3.031401 14 H 4.781709 4.994264 5.135004 5.686259 2.830550 15 H 4.732765 5.588305 4.367954 5.711725 4.112079 16 H 3.379894 4.851230 2.505155 4.340787 4.689986 17 O 2.849210 3.664691 3.159227 3.840965 4.174747 18 S 2.683386 2.478490 4.001058 3.481000 3.693628 19 O 3.895636 3.015063 5.290741 4.697133 3.552478 11 12 13 14 15 11 H 0.000000 12 H 1.802802 0.000000 13 C 4.111209 2.826311 0.000000 14 H 3.867462 2.253562 1.081661 0.000000 15 H 5.191534 3.865505 1.081433 1.805019 0.000000 16 H 5.613831 5.017858 2.692829 3.774350 2.496987 17 O 4.865450 4.788804 3.428865 4.342701 3.723819 18 S 4.035061 4.544529 4.251045 4.910850 4.874038 19 O 3.800843 4.250179 4.415446 4.841970 5.106226 16 17 18 19 16 H 0.000000 17 O 2.013217 0.000000 18 S 3.581942 1.699810 0.000000 19 O 4.410098 2.613360 1.453332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3638302 1.1184120 0.9639328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8092415984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000148 -0.000229 -0.000292 Rot= 1.000000 0.000036 0.000150 -0.000037 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) = -0.323097917926E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285671 0.000327033 -0.000142859 2 6 0.000217774 0.000270640 0.000153235 3 6 0.000949271 0.000175073 -0.000410432 4 6 -0.000325041 0.000611979 0.000290625 5 6 0.000417996 -0.000465426 -0.000178244 6 6 0.000253024 -0.000110991 -0.001385538 7 1 0.000265356 0.000180568 0.000549961 8 1 -0.000515779 0.000521312 0.000033883 9 1 -0.000485161 -0.000565388 0.001934039 10 6 0.000204178 0.000027729 -0.000203977 11 1 0.000251433 -0.000029267 0.000032305 12 1 -0.000618858 -0.000281253 0.000038833 13 6 -0.000867552 -0.000244536 0.000353248 14 1 -0.000074566 0.000107952 -0.000048804 15 1 0.000058465 0.000188347 0.000141450 16 1 -0.000157514 0.000028104 0.000112305 17 8 0.000329180 -0.000617342 -0.001029073 18 16 -0.000145275 -0.002089624 0.000723781 19 8 -0.000042601 0.001965089 -0.000964737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089624 RMS 0.000629646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25255 NET REACTION COORDINATE UP TO THIS POINT = 7.81053 # 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 -0.415443 0.168177 1.234394 2 6 0 0.804122 0.847659 0.660417 3 6 0 1.440357 0.051924 -0.419243 4 6 0 0.673333 -1.235768 -0.715881 5 6 0 0.458457 -1.978130 0.586308 6 6 0 -0.113336 -1.256230 1.562483 7 1 0 -0.866122 0.731623 2.072588 8 1 0 0.741281 -3.014459 0.646991 9 1 0 -0.352061 -1.624491 2.562106 10 6 0 1.228463 2.041170 1.083427 11 1 0 0.741061 2.608098 1.862247 12 1 0 2.076347 2.553970 0.657603 13 6 0 2.552402 0.386112 -1.073084 14 1 0 3.108010 1.292966 -0.873042 15 1 0 2.992891 -0.216126 -1.854909 16 1 0 1.105575 -1.846237 -1.534559 17 8 0 -0.634379 -0.894021 -1.219791 18 16 0 -1.607585 0.080421 -0.218090 19 8 0 -1.726631 1.434234 -0.757073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509465 0.000000 3 C 2.488377 1.484470 0.000000 4 C 2.638194 2.500394 1.527897 0.000000 5 C 2.406314 2.847816 2.469084 1.514255 0.000000 6 C 1.492597 2.466131 2.837687 2.410438 1.342015 7 H 1.105962 2.190299 3.462811 3.743810 3.362484 8 H 3.436892 3.862653 3.320884 2.241825 1.075942 9 H 2.231702 3.326365 3.861550 3.456550 2.164665 10 C 2.496662 1.335467 2.502002 3.779418 4.122476 11 H 2.772168 2.132491 3.496889 4.628892 4.768791 12 H 3.497672 2.128394 2.797197 4.268140 4.812751 13 C 3.765642 2.504902 1.332605 2.507786 3.567608 14 H 4.256895 2.803158 2.127719 3.513808 4.455323 15 H 4.616083 3.499887 2.131513 2.778021 3.935422 16 H 3.746793 3.487960 2.226887 1.108936 2.221313 17 O 2.683136 2.939033 2.416654 1.442508 2.373094 18 S 1.881120 2.678947 3.054705 2.680063 3.025428 19 O 2.699640 2.959402 3.471991 3.590325 4.268900 6 7 8 9 10 6 C 0.000000 7 H 2.185967 0.000000 8 H 2.158672 4.318472 0.000000 9 H 1.091719 2.460723 2.606736 0.000000 10 C 3.592042 2.660947 5.097765 4.256949 0.000000 11 H 3.968990 2.479605 5.752391 4.427135 1.079597 12 H 4.486774 3.739152 5.726248 5.194596 1.078516 13 C 4.092635 4.658427 4.219325 5.068830 3.023668 14 H 4.775694 4.978511 5.144494 5.681891 2.814299 15 H 4.733817 5.587078 4.377204 5.716835 4.103950 16 H 3.380166 4.852264 2.501322 4.353910 4.688378 17 O 2.853722 3.679155 3.142225 3.862128 4.170172 18 S 2.681391 2.494201 3.980430 3.494647 3.685329 19 O 3.901495 3.039922 5.277581 4.718283 3.533892 11 12 13 14 15 11 H 0.000000 12 H 1.799190 0.000000 13 C 4.102968 2.814518 0.000000 14 H 3.848873 2.235472 1.082174 0.000000 15 H 5.183071 3.850480 1.080727 1.804071 0.000000 16 H 5.613578 5.010967 2.699936 3.781791 2.514328 17 O 4.863705 4.770878 3.437418 4.348404 3.744329 18 S 4.029031 4.522901 4.257928 4.912846 4.891982 19 O 3.785275 4.209247 4.416848 4.838094 5.118868 16 17 18 19 16 H 0.000000 17 O 2.008292 0.000000 18 S 3.578594 1.702959 0.000000 19 O 4.403109 2.613023 1.462014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3623259 1.1202881 0.9626066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7266597730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000151 0.000198 -0.000067 Rot= 1.000000 0.000062 0.000008 -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) = -0.322196060196E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571370 0.000249462 0.000718928 2 6 0.000010140 -0.000131990 0.000117356 3 6 -0.001788645 -0.000464293 0.000109273 4 6 0.000802708 0.000078152 -0.000469851 5 6 -0.000244339 0.000658175 0.000040413 6 6 -0.000254908 -0.000615220 0.003991962 7 1 -0.000258633 -0.000180900 -0.000936526 8 1 0.000720753 -0.001730435 0.000362961 9 1 0.000434595 0.001185710 -0.004257130 10 6 -0.001355888 -0.000103335 -0.000526744 11 1 0.000046132 -0.000110545 0.000368230 12 1 0.001256614 0.000398020 -0.000029355 13 6 0.000954865 -0.000349792 0.000168122 14 1 0.000041341 0.000115054 -0.000257380 15 1 -0.000318445 0.000084227 -0.000333295 16 1 0.000272897 0.000013329 0.000279347 17 8 -0.000617480 0.000872069 -0.000132670 18 16 0.000421277 0.005034320 -0.001330673 19 8 0.000448385 -0.005002009 0.002117033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005034320 RMS 0.001390030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27333 NET REACTION COORDINATE UP TO THIS POINT = 8.08385 # 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 -0.414375 0.166331 1.238316 2 6 0 0.801423 0.847768 0.659025 3 6 0 1.435872 0.049514 -0.419941 4 6 0 0.671530 -1.237576 -0.716729 5 6 0 0.461037 -1.981319 0.587328 6 6 0 -0.113835 -1.258875 1.563388 7 1 0 -0.867624 0.729485 2.071506 8 1 0 0.749956 -3.022390 0.651753 9 1 0 -0.375659 -1.633348 2.536603 10 6 0 1.219682 2.048322 1.067899 11 1 0 0.741642 2.616703 1.851603 12 1 0 2.057588 2.567125 0.625349 13 6 0 2.557178 0.380359 -1.063798 14 1 0 3.113115 1.285916 -0.856636 15 1 0 3.004065 -0.219120 -1.843422 16 1 0 1.103084 -1.846831 -1.535808 17 8 0 -0.635475 -0.890820 -1.225812 18 16 0 -1.601633 0.083142 -0.220866 19 8 0 -1.728735 1.433880 -0.740605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509338 0.000000 3 C 2.487343 1.484554 0.000000 4 C 2.640520 2.501646 1.526074 0.000000 5 C 2.408845 2.850393 2.467625 1.515924 0.000000 6 C 1.492383 2.468505 2.836735 2.411677 1.343539 7 H 1.103078 2.189706 3.460601 3.743337 3.364012 8 H 3.444948 3.870507 3.324996 2.250434 1.082337 9 H 2.219435 3.326674 3.854195 3.440554 2.149608 10 C 2.498214 1.335457 2.501127 3.779218 4.128498 11 H 2.777916 2.134232 3.497474 4.632139 4.776916 12 H 3.500020 2.129617 2.795984 4.265921 4.820660 13 C 3.765058 2.503850 1.334668 2.508752 3.563362 14 H 4.252703 2.798771 2.128976 3.514103 4.448974 15 H 4.618595 3.500304 2.134876 2.783417 3.934576 16 H 3.748503 3.488432 2.225317 1.108297 2.222166 17 O 2.690424 2.939384 2.413324 1.444876 2.383066 18 S 1.883006 2.670869 3.044207 2.675340 3.028165 19 O 2.692647 2.950287 3.469010 3.591451 4.268734 6 7 8 9 10 6 C 0.000000 7 H 2.186310 0.000000 8 H 2.164994 4.325370 0.000000 9 H 1.075141 2.457910 2.597904 0.000000 10 C 3.600184 2.665222 5.109397 4.272809 0.000000 11 H 3.979322 2.489917 5.765334 4.447529 1.079709 12 H 4.498140 3.745017 5.740494 5.217044 1.080321 13 C 4.089438 4.656317 4.217566 5.061565 3.019126 14 H 4.769244 4.972918 5.140161 5.675184 2.805385 15 H 4.733788 5.587172 4.377811 5.710271 4.098915 16 H 3.381066 4.851166 2.508398 4.337832 4.686694 17 O 2.861330 3.681248 3.160420 3.843776 4.164285 18 S 2.682930 2.492287 3.991963 3.471741 3.671875 19 O 3.894511 3.024178 5.285916 4.688154 3.513032 11 12 13 14 15 11 H 0.000000 12 H 1.799408 0.000000 13 C 4.098410 2.807980 0.000000 14 H 3.837895 2.225290 1.082597 0.000000 15 H 5.178191 3.841069 1.080230 1.802990 0.000000 16 H 5.615009 5.006465 2.701399 3.783597 2.521468 17 O 4.865147 4.757812 3.440229 4.350448 3.752183 18 S 4.025543 4.502904 4.253772 4.907109 4.892495 19 O 3.771124 4.181665 4.425314 4.845500 5.133032 16 17 18 19 16 H 0.000000 17 O 2.008144 0.000000 18 S 3.573425 1.700583 0.000000 19 O 4.406202 2.614359 1.452851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3628583 1.1240669 0.9625794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8201569381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000211 -0.000093 -0.000428 Rot= 1.000000 0.000082 0.000115 -0.000022 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) = -0.322033121527E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823491 -0.000383345 -0.000987407 2 6 -0.000322945 0.000048350 -0.000084456 3 6 0.001870484 0.000514709 -0.000496040 4 6 0.000615011 -0.000535461 -0.000366509 5 6 -0.000419810 0.000091879 -0.000898387 6 6 0.000460689 0.000170127 -0.004337824 7 1 -0.000558940 0.000278239 0.000185824 8 1 -0.000387674 0.001607814 -0.000129448 9 1 -0.000439503 -0.001106595 0.004040810 10 6 -0.000564862 0.000267926 -0.000437444 11 1 -0.000213871 -0.000244849 0.000089799 12 1 0.000724372 -0.000137689 0.000385324 13 6 -0.001145714 -0.000494979 0.001106855 14 1 -0.000098741 -0.000055445 -0.000253703 15 1 -0.000495404 -0.000188034 -0.000275787 16 1 0.000451089 -0.000265203 0.000194928 17 8 0.001090759 0.000116135 0.001572492 18 16 -0.001370759 -0.001986596 0.001885311 19 8 -0.000017673 0.002303016 -0.001194338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337824 RMS 0.001127006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25246 NET REACTION COORDINATE UP TO THIS POINT = 8.33631 # 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 -0.413702 0.163093 1.235291 2 6 0 0.802219 0.846703 0.657677 3 6 0 1.444220 0.047729 -0.416195 4 6 0 0.680148 -1.238415 -0.718377 5 6 0 0.458880 -1.983187 0.579831 6 6 0 -0.118592 -1.263218 1.554407 7 1 0 -0.873435 0.725095 2.065722 8 1 0 0.741123 -3.021554 0.641673 9 1 0 -0.380366 -1.639190 2.537003 10 6 0 1.210737 2.053771 1.056590 11 1 0 0.722085 2.626506 1.830442 12 1 0 2.051900 2.572535 0.613817 13 6 0 2.562973 0.375867 -1.061946 14 1 0 3.127793 1.275749 -0.853357 15 1 0 3.000115 -0.226581 -1.845939 16 1 0 1.114880 -1.847891 -1.535724 17 8 0 -0.629259 -0.885261 -1.215203 18 16 0 -1.607711 0.083130 -0.213873 19 8 0 -1.727689 1.438294 -0.741048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509776 0.000000 3 C 2.488491 1.484495 0.000000 4 C 2.641506 2.501228 1.526200 0.000000 5 C 2.407809 2.851704 2.467302 1.512940 0.000000 6 C 1.491070 2.470584 2.836235 2.409179 1.342246 7 H 1.103094 2.192075 3.462695 3.744355 3.364183 8 H 3.439183 3.868772 3.321735 2.243443 1.077818 9 H 2.223464 3.333172 3.859558 3.447145 2.157126 10 C 2.499080 1.335302 2.499563 3.777634 4.133959 11 H 2.777161 2.132955 3.495561 4.629887 4.783573 12 H 3.502974 2.131225 2.793715 4.263775 4.826330 13 C 3.766054 2.505802 1.332771 2.503792 3.561990 14 H 4.259419 2.806351 2.129217 3.511439 4.449471 15 H 4.615189 3.500111 2.130780 2.770821 3.927836 16 H 3.749553 3.488496 2.226025 1.108382 2.219057 17 O 2.674029 2.925151 2.410021 1.444334 2.368889 18 S 1.879396 2.674024 3.058835 2.689852 3.028272 19 O 2.694182 2.950736 3.478535 3.600411 4.269934 6 7 8 9 10 6 C 0.000000 7 H 2.187378 0.000000 8 H 2.159615 4.321121 0.000000 9 H 1.084148 2.460704 2.600182 0.000000 10 C 3.607957 2.669738 5.113865 4.284996 0.000000 11 H 3.989096 2.493272 5.771838 4.462151 1.079654 12 H 4.506522 3.752152 5.745671 5.230027 1.082921 13 C 4.089338 4.659739 4.214726 5.067162 3.021936 14 H 4.773122 4.983380 5.137910 5.683186 2.815728 15 H 4.728985 5.586695 4.370713 5.712556 4.102018 16 H 3.378195 4.852223 2.501647 4.343550 4.685323 17 O 2.841543 3.662968 3.144786 3.835284 4.145424 18 S 2.675247 2.479483 3.985981 3.469882 3.666218 19 O 3.893132 3.019331 5.281779 4.693805 3.499238 11 12 13 14 15 11 H 0.000000 12 H 1.803190 0.000000 13 C 4.101238 2.809756 0.000000 14 H 3.848994 2.234234 1.082737 0.000000 15 H 5.181245 3.845070 1.081056 1.805136 0.000000 16 H 5.612984 5.003869 2.695652 3.778171 2.505791 17 O 4.840929 4.742392 3.435736 4.349292 3.742198 18 S 4.009481 4.502772 4.266091 4.925067 4.898124 19 O 3.745104 4.172224 4.431874 4.859500 5.132711 16 17 18 19 16 H 0.000000 17 O 2.017774 0.000000 18 S 3.590075 1.702296 0.000000 19 O 4.417094 2.613481 1.459033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3660098 1.1252868 0.9600079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8826659539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000232 -0.000145 -0.000512 Rot= 1.000000 0.000092 0.000057 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322281811850E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464951 0.000779560 -0.000408934 2 6 -0.000323802 -0.000147756 -0.000324414 3 6 -0.000306588 -0.000117043 0.000283387 4 6 -0.000877430 0.001300688 0.000396893 5 6 0.000298331 -0.000309016 0.000502977 6 6 -0.000086634 -0.000451986 0.001634797 7 1 0.000302557 0.000371088 0.000967376 8 1 0.000309877 -0.000879394 0.000182398 9 1 0.000319296 0.000069386 -0.000291974 10 6 0.000249672 0.000672883 -0.000563705 11 1 0.000035726 -0.000080021 0.000129051 12 1 -0.000414620 -0.000659888 0.000922382 13 6 0.001215332 -0.000024726 0.000193692 14 1 -0.000332369 -0.000065872 -0.000478332 15 1 -0.000124322 0.000155759 -0.000075837 16 1 -0.000573885 0.000298041 -0.000180692 17 8 -0.000712809 -0.000571326 -0.002082054 18 16 0.001537301 0.002350801 -0.001742992 19 8 -0.000050679 -0.002691177 0.000935980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691177 RMS 0.000821854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23927 NET REACTION COORDINATE UP TO THIS POINT = 8.57559 # 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 -0.414541 0.162575 1.237945 2 6 0 0.800193 0.848069 0.658049 3 6 0 1.445745 0.049325 -0.412544 4 6 0 0.671597 -1.231707 -0.719250 5 6 0 0.457904 -1.981690 0.578413 6 6 0 -0.112213 -1.263890 1.559676 7 1 0 -0.860031 0.721353 2.085237 8 1 0 0.747584 -3.019819 0.632174 9 1 0 -0.356013 -1.639920 2.548031 10 6 0 1.200162 2.059278 1.054938 11 1 0 0.674433 2.643529 1.798486 12 1 0 2.057496 2.571928 0.636375 13 6 0 2.569740 0.363082 -1.059852 14 1 0 3.154245 1.250773 -0.860786 15 1 0 2.987955 -0.250858 -1.847592 16 1 0 1.107366 -1.838429 -1.541053 17 8 0 -0.633569 -0.885085 -1.226548 18 16 0 -1.600969 0.085019 -0.215712 19 8 0 -1.731196 1.433964 -0.733425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510549 0.000000 3 C 2.489498 1.483542 0.000000 4 C 2.637106 2.497790 1.527879 0.000000 5 C 2.407075 2.851497 2.466343 1.513958 0.000000 6 C 1.493224 2.470989 2.835739 2.410166 1.342812 7 H 1.108422 2.193003 3.465130 3.745060 3.363615 8 H 3.441674 3.868332 3.316400 2.242647 1.079128 9 H 2.229067 3.331506 3.855501 3.449311 2.158393 10 C 2.497646 1.335860 2.500744 3.775937 4.136114 11 H 2.766804 2.130749 3.494777 4.621304 4.788331 12 H 3.503974 2.133770 2.799642 4.269200 4.826747 13 C 3.771737 2.513502 1.334472 2.502460 3.555519 14 H 4.280780 2.830299 2.136205 3.513727 4.448636 15 H 4.611772 3.503168 2.127884 2.756943 3.909276 16 H 3.747405 3.485351 2.225230 1.110570 2.221365 17 O 2.686873 2.934484 2.420593 1.442552 2.377338 18 S 1.877963 2.666698 3.053273 2.674298 3.023388 19 O 2.690039 2.947440 3.480394 3.588790 4.263774 6 7 8 9 10 6 C 0.000000 7 H 2.185552 0.000000 8 H 2.163976 4.323445 0.000000 9 H 1.085211 2.458419 2.606253 0.000000 10 C 3.608397 2.663823 5.116715 4.281947 0.000000 11 H 3.992965 2.476201 5.782659 4.468957 1.081945 12 H 4.502624 3.746437 5.743128 5.217195 1.083064 13 C 4.086787 4.667255 4.198478 5.058544 3.037294 14 H 4.780367 5.007369 5.124344 5.683137 2.853439 15 H 4.716646 5.587427 4.340005 5.695008 4.117962 16 H 3.381122 4.855215 2.499608 4.347585 4.684004 17 O 2.859781 3.687796 3.149527 3.859308 4.151748 18 S 2.681036 2.499655 3.984297 3.487636 3.654939 19 O 3.893307 3.035061 5.276873 4.701898 3.490289 11 12 13 14 15 11 H 0.000000 12 H 1.807897 0.000000 13 C 4.118582 2.831710 0.000000 14 H 3.893707 2.278113 1.081328 0.000000 15 H 5.198437 3.873496 1.082757 1.804533 0.000000 16 H 5.606059 5.009510 2.686399 3.767711 2.480114 17 O 4.828334 4.760593 3.441932 4.363852 3.728723 18 S 3.972458 4.505012 4.264352 4.938335 4.882015 19 O 3.696035 4.186347 4.444254 4.890533 5.133263 16 17 18 19 16 H 0.000000 17 O 2.009635 0.000000 18 S 3.576486 1.702572 0.000000 19 O 4.406615 2.612651 1.450737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3650802 1.1254647 0.9610941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8315892304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000092 -0.000282 -0.000018 Rot= 1.000000 0.000087 -0.000059 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321205793351E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914092 0.000566213 0.001670268 2 6 0.000811186 0.000726868 0.000230338 3 6 0.000507544 -0.000152907 -0.000650419 4 6 0.001453703 -0.001147550 -0.001841490 5 6 -0.000017320 0.000144277 0.000220373 6 6 0.000263392 -0.000302054 0.000165129 7 1 0.000015557 -0.000649665 -0.002210951 8 1 -0.000101723 -0.000130595 0.000474465 9 1 0.000022922 0.000533887 -0.001087006 10 6 -0.000782813 0.000780707 -0.000843431 11 1 0.001581877 -0.000660660 0.000296404 12 1 -0.001120258 -0.000632999 0.000627283 13 6 -0.001084788 -0.001269360 0.000514657 14 1 -0.000732679 0.000194752 0.000174534 15 1 0.000101125 0.000601798 0.000395064 16 1 -0.000211074 0.000169676 0.000725981 17 8 0.000676673 0.001100940 0.001048999 18 16 -0.002149008 -0.004123833 0.001914361 19 8 -0.000148409 0.004250505 -0.001824559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250505 RMS 0.001194080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0027359176 Current lowest Hessian eigenvalue = 0.0000754955 Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26968 NET REACTION COORDINATE UP TO THIS POINT = 8.84527 # 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 -0.414766 0.165097 1.234918 2 6 0 0.800378 0.848266 0.656011 3 6 0 1.441515 0.048391 -0.417434 4 6 0 0.674096 -1.236559 -0.719193 5 6 0 0.461875 -1.980915 0.582236 6 6 0 -0.110783 -1.260071 1.559427 7 1 0 -0.868629 0.726947 2.070754 8 1 0 0.752575 -3.018543 0.646126 9 1 0 -0.358112 -1.632645 2.546801 10 6 0 1.211181 2.051109 1.064402 11 1 0 0.719673 2.619589 1.839767 12 1 0 2.061138 2.565931 0.639153 13 6 0 2.564464 0.370337 -1.060908 14 1 0 3.128093 1.271085 -0.860435 15 1 0 3.000578 -0.236387 -1.842053 16 1 0 1.105909 -1.845326 -1.538947 17 8 0 -0.631887 -0.883688 -1.222400 18 16 0 -1.606703 0.083515 -0.215356 19 8 0 -1.730226 1.434350 -0.743018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509446 0.000000 3 C 2.487904 1.484298 0.000000 4 C 2.639851 2.500726 1.526790 0.000000 5 C 2.408290 2.850314 2.465181 1.514206 0.000000 6 C 1.492922 2.468088 2.833669 2.410124 1.342555 7 H 1.104667 2.191301 3.462410 3.744217 3.364289 8 H 3.441646 3.867117 3.318415 2.246268 1.079472 9 H 2.226236 3.327477 3.853730 3.448051 2.157125 10 C 2.495961 1.335056 2.501954 3.778682 4.129305 11 H 2.770798 2.131988 3.496722 4.628199 4.776240 12 H 3.499863 2.130768 2.799699 4.269417 4.820237 13 C 3.766797 2.507634 1.333688 2.504471 3.556570 14 H 4.262108 2.810097 2.129736 3.511457 4.445843 15 H 4.614490 3.501097 2.131036 2.770140 3.919894 16 H 3.748144 3.488069 2.226339 1.108628 2.220942 17 O 2.680579 2.929074 2.411584 1.443374 2.378431 18 S 1.879006 2.671734 3.055111 2.683001 3.029363 19 O 2.693264 2.950379 3.476612 3.593757 4.269150 6 7 8 9 10 6 C 0.000000 7 H 2.187241 0.000000 8 H 2.161419 4.322796 0.000000 9 H 1.083924 2.460675 2.601328 0.000000 10 C 3.599521 2.663036 5.107509 4.269687 0.000000 11 H 3.977437 2.481563 5.763192 4.443311 1.079786 12 H 4.494712 3.743646 5.735741 5.207680 1.080882 13 C 4.084279 4.660538 4.204927 5.056576 3.028749 14 H 4.769990 4.986156 5.129690 5.674023 2.826304 15 H 4.722136 5.586487 4.357171 5.700209 4.108779 16 H 3.379761 4.852353 2.505159 4.345334 4.687293 17 O 2.855131 3.673562 3.156854 3.852631 4.152035 18 S 2.681950 2.486978 3.991379 3.483346 3.667380 19 O 3.896634 3.026563 5.284154 4.702347 3.506998 11 12 13 14 15 11 H 0.000000 12 H 1.801078 0.000000 13 C 4.108078 2.822087 0.000000 14 H 3.861352 2.250285 1.081302 0.000000 15 H 5.187959 3.859004 1.080970 1.803415 0.000000 16 H 5.612517 5.011563 2.695379 3.776457 2.504062 17 O 4.845258 4.755799 3.437342 4.348737 3.741359 18 S 4.008394 4.510613 4.265660 4.923895 4.896480 19 O 3.752009 4.191099 4.435938 4.862480 5.136122 16 17 18 19 16 H 0.000000 17 O 2.011190 0.000000 18 S 3.581980 1.702905 0.000000 19 O 4.408338 2.609494 1.455486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3656505 1.1233010 0.9611418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8440956807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000299 0.000141 0.000533 Rot= 1.000000 -0.000130 0.000008 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) = -0.323133979483E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153790 -0.000161391 0.000317588 2 6 0.000062000 -0.000268136 -0.000180803 3 6 0.000686368 0.000118575 -0.000204568 4 6 0.000044565 0.000374690 -0.000140239 5 6 -0.000074035 -0.000124712 0.000024594 6 6 -0.000199885 0.000021423 0.000374824 7 1 -0.000006765 -0.000001187 -0.000089235 8 1 -0.000020049 0.000017950 0.000006332 9 1 0.000049921 0.000195301 -0.000363010 10 6 0.000435642 0.000337138 0.000141370 11 1 -0.000050800 0.000030607 0.000080794 12 1 -0.000000305 -0.000065947 0.000044964 13 6 -0.000611533 -0.000314796 0.000205438 14 1 0.000098731 0.000297887 0.000020690 15 1 -0.000080326 0.000031881 -0.000057257 16 1 -0.000026467 0.000005536 0.000123928 17 8 -0.000276859 -0.000348838 -0.000088945 18 16 0.000318650 -0.000471626 -0.000088862 19 8 -0.000195062 0.000325646 -0.000127602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686368 RMS 0.000229841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23555 NET REACTION COORDINATE UP TO THIS POINT = 9.08082 # 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 -0.416599 0.168940 1.233961 2 6 0 0.804728 0.847345 0.660169 3 6 0 1.442250 0.050468 -0.417708 4 6 0 0.675622 -1.236899 -0.714565 5 6 0 0.454769 -1.978308 0.586760 6 6 0 -0.119894 -1.255713 1.561410 7 1 0 -0.873584 0.735612 2.064178 8 1 0 0.739311 -3.016957 0.651065 9 1 0 -0.377059 -1.624354 2.545118 10 6 0 1.228408 2.043381 1.076507 11 1 0 0.745519 2.609115 1.860202 12 1 0 2.084219 2.552582 0.651810 13 6 0 2.553490 0.386190 -1.072652 14 1 0 3.106988 1.296099 -0.874138 15 1 0 2.988267 -0.210799 -1.861743 16 1 0 1.112221 -1.850310 -1.528534 17 8 0 -0.632175 -0.894456 -1.221557 18 16 0 -1.601960 0.081244 -0.220335 19 8 0 -1.734562 1.432302 -0.745159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510335 0.000000 3 C 2.489451 1.484340 0.000000 4 C 2.639334 2.500127 1.527468 0.000000 5 C 2.405997 2.848188 2.469819 1.513905 0.000000 6 C 1.491607 2.467796 2.839597 2.411070 1.342507 7 H 1.104180 2.190994 3.462985 3.743294 3.363428 8 H 3.438871 3.864866 3.323476 2.244461 1.078838 9 H 2.221845 3.325500 3.859178 3.447287 2.156939 10 C 2.498874 1.335419 2.500022 3.778062 4.124604 11 H 2.774374 2.132467 3.495852 4.628837 4.769763 12 H 3.503532 2.131900 2.795812 4.267469 4.815423 13 C 3.766841 2.504696 1.332860 2.507795 3.570592 14 H 4.257962 2.802834 2.128680 3.514696 4.459846 15 H 4.617434 3.499650 2.131588 2.777990 3.941810 16 H 3.747804 3.487451 2.226165 1.108800 2.218805 17 O 2.684558 2.939295 2.417084 1.443829 2.371959 18 S 1.878230 2.674761 3.050757 2.677526 3.020478 19 O 2.692587 2.960594 3.479773 3.596464 4.266080 6 7 8 9 10 6 C 0.000000 7 H 2.187738 0.000000 8 H 2.160773 4.322047 0.000000 9 H 1.081532 2.459121 2.602511 0.000000 10 C 3.596815 2.665357 5.101690 4.264578 0.000000 11 H 3.971789 2.484575 5.754540 4.433007 1.080469 12 H 4.493172 3.747634 5.729619 5.204738 1.082619 13 C 4.096476 4.659038 4.224199 5.071358 3.020102 14 H 4.780838 4.979237 5.151174 5.688492 2.809361 15 H 4.740305 5.587704 4.387087 5.722236 4.100213 16 H 3.379261 4.851597 2.500156 4.343230 4.686211 17 O 2.852690 3.675793 3.145265 3.845214 4.168184 18 S 2.675553 2.485504 3.979917 3.472344 3.680050 19 O 3.892664 3.019774 5.278768 4.691681 3.531441 11 12 13 14 15 11 H 0.000000 12 H 1.804307 0.000000 13 C 4.100218 2.808423 0.000000 14 H 3.844107 2.225606 1.083376 0.000000 15 H 5.180222 3.843374 1.080782 1.805603 0.000000 16 H 5.612884 5.008407 2.699448 3.782489 2.513677 17 O 4.865212 4.771831 3.436669 4.347479 3.739629 18 S 4.028576 4.522838 4.252905 4.906885 4.883615 19 O 3.784652 4.217776 4.425946 4.845182 5.123636 16 17 18 19 16 H 0.000000 17 O 2.012662 0.000000 18 S 3.578975 1.701446 0.000000 19 O 4.415131 2.618399 1.455466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639793 1.1217336 0.9623856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7967643798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000168 0.000445 0.000083 Rot= 1.000000 -0.000103 -0.000067 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323042353261E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796474 0.001013125 -0.000373880 2 6 -0.000035277 -0.000010624 0.000232819 3 6 -0.001639475 -0.000386897 -0.000131757 4 6 0.000777826 -0.000295891 -0.000489943 5 6 0.000507029 -0.000269235 0.000440986 6 6 0.000145203 0.000008049 -0.000222648 7 1 -0.000091354 0.000058870 0.000148304 8 1 0.000110027 -0.000363017 0.000124557 9 1 -0.000010449 -0.000503766 0.000723065 10 6 0.000439719 0.000236515 0.000350417 11 1 0.000089145 -0.000005169 -0.000392109 12 1 -0.000739762 -0.000402523 0.000508467 13 6 0.000449286 0.000393133 -0.000277062 14 1 -0.000100109 -0.000549111 -0.000210152 15 1 -0.000030126 -0.000079061 0.000048575 16 1 -0.000013341 0.000186325 0.000027911 17 8 0.000706114 0.000920120 -0.000078402 18 16 -0.001756344 -0.000044041 -0.000065775 19 8 0.000395413 0.000093197 -0.000363373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756344 RMS 0.000500587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29803 NET REACTION COORDINATE UP TO THIS POINT = 9.37884 # 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 -0.418414 0.170684 1.232393 2 6 0 0.804904 0.847119 0.662585 3 6 0 1.436265 0.051513 -0.419700 4 6 0 0.677678 -1.240012 -0.711600 5 6 0 0.464282 -1.977670 0.594122 6 6 0 -0.114118 -1.252028 1.565352 7 1 0 -0.877538 0.737271 2.061851 8 1 0 0.758844 -3.013039 0.666064 9 1 0 -0.361628 -1.617840 2.552732 10 6 0 1.234263 2.035860 1.094104 11 1 0 0.741564 2.602180 1.870623 12 1 0 2.102761 2.538343 0.692468 13 6 0 2.543324 0.385281 -1.084866 14 1 0 3.099939 1.294586 -0.900908 15 1 0 2.967754 -0.216592 -1.876703 16 1 0 1.113374 -1.852675 -1.525587 17 8 0 -0.627665 -0.887744 -1.221489 18 16 0 -1.610325 0.079838 -0.223464 19 8 0 -1.727618 1.433075 -0.754910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509554 0.000000 3 C 2.486654 1.484233 0.000000 4 C 2.640187 2.502137 1.526007 0.000000 5 C 2.408727 2.846076 2.467827 1.514790 0.000000 6 C 1.492503 2.462927 2.836078 2.410725 1.343276 7 H 1.104453 2.191033 3.461509 3.744380 3.365355 8 H 3.441330 3.860434 3.321033 2.246814 1.078856 9 H 2.223812 3.318054 3.854156 3.446561 2.155866 10 C 2.495866 1.335538 2.504005 3.781758 4.117193 11 H 2.768585 2.131573 3.497727 4.629730 4.762496 12 H 3.500521 2.132032 2.804542 4.275305 4.805066 13 C 3.766647 2.507784 1.333951 2.502307 3.567205 14 H 4.265317 2.812814 2.131807 3.511035 4.459760 15 H 4.613306 3.501055 2.130773 2.765737 3.933668 16 H 3.747907 3.488860 2.225574 1.108044 2.220386 17 O 2.680595 2.934576 2.405177 1.444991 2.382589 18 S 1.883726 2.684611 3.053036 2.686121 3.034104 19 O 2.693885 2.960794 3.468607 3.596209 4.272879 6 7 8 9 10 6 C 0.000000 7 H 2.187837 0.000000 8 H 2.161467 4.323285 0.000000 9 H 1.081665 2.460422 2.600299 0.000000 10 C 3.584747 2.661310 5.089265 4.245467 0.000000 11 H 3.959836 2.477084 5.742991 4.414847 1.080024 12 H 4.476984 3.741824 5.711799 5.177611 1.080782 13 C 4.094684 4.661333 4.218851 5.067875 3.030835 14 H 4.785169 4.990878 5.147014 5.691424 2.830249 15 H 4.734744 5.586442 4.377792 5.715608 4.111475 16 H 3.379559 4.851934 2.505089 4.343209 4.690214 17 O 2.857081 3.671979 3.162616 3.853383 4.168477 18 S 2.685585 2.488345 3.996262 3.485487 3.695090 19 O 3.898303 3.023395 5.288628 4.702606 3.543295 11 12 13 14 15 11 H 0.000000 12 H 1.801383 0.000000 13 C 4.110462 2.826426 0.000000 14 H 3.866926 2.253917 1.081894 0.000000 15 H 5.190746 3.865038 1.081387 1.803692 0.000000 16 H 5.614109 5.017937 2.692108 3.773846 2.497755 17 O 4.859579 4.780849 3.419712 4.331323 3.715749 18 S 4.034698 4.546447 4.253012 4.911327 4.876462 19 O 3.789075 4.241264 4.409953 4.831749 5.101601 16 17 18 19 16 H 0.000000 17 O 2.013649 0.000000 18 S 3.584504 1.702319 0.000000 19 O 4.411500 2.610324 1.458575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3612453 1.1185405 0.9639915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7333256846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000194 -0.000198 0.000368 Rot= 1.000000 -0.000023 -0.000114 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) = -0.322969758120E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353831 -0.000141497 -0.000592654 2 6 -0.000192049 0.000086831 -0.000226542 3 6 0.001954124 0.000572413 0.000064007 4 6 -0.001014885 0.000871487 0.000476613 5 6 -0.000701346 0.001028641 -0.000100226 6 6 0.000408435 -0.000257247 -0.000959647 7 1 -0.000041797 -0.000024508 -0.000042426 8 1 0.000001190 -0.000222941 -0.000053325 9 1 -0.000274746 -0.000294351 0.000654487 10 6 0.000225071 -0.000338903 0.000001429 11 1 0.000165679 -0.000063287 0.000133364 12 1 -0.000302239 0.000015078 -0.000283606 13 6 -0.000796539 0.000094562 -0.000218002 14 1 -0.000100454 -0.000073533 0.000219460 15 1 0.000049969 0.000020853 0.000218755 16 1 -0.000181675 -0.000080646 -0.000098095 17 8 -0.000332802 -0.001388425 -0.000062214 18 16 0.002766414 0.002445600 0.000115524 19 8 -0.000278517 -0.002250127 0.000753099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766414 RMS 0.000777612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28089 NET REACTION COORDINATE UP TO THIS POINT = 9.65974 # 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 -0.426263 0.173803 1.226757 2 6 0 0.803229 0.847417 0.663019 3 6 0 1.435752 0.054677 -0.420777 4 6 0 0.675353 -1.237834 -0.710406 5 6 0 0.461584 -1.972190 0.596657 6 6 0 -0.116673 -1.247636 1.566349 7 1 0 -0.889809 0.742293 2.052067 8 1 0 0.765030 -3.006316 0.672254 9 1 0 -0.353240 -1.607993 2.562939 10 6 0 1.242191 2.027279 1.109444 11 1 0 0.762351 2.583029 1.902042 12 1 0 2.112178 2.528595 0.714411 13 6 0 2.535881 0.389422 -1.094591 14 1 0 3.093065 1.299502 -0.916430 15 1 0 2.956941 -0.216604 -1.885201 16 1 0 1.112426 -1.853853 -1.521707 17 8 0 -0.628645 -0.898204 -1.221026 18 16 0 -1.600333 0.082580 -0.224839 19 8 0 -1.734634 1.427633 -0.758180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511029 0.000000 3 C 2.489108 1.484296 0.000000 4 C 2.637968 2.500184 1.527311 0.000000 5 C 2.406363 2.841005 2.468272 1.514395 0.000000 6 C 1.493873 2.459974 2.838083 2.410605 1.341515 7 H 1.104171 2.192461 3.463525 3.741910 3.363466 8 H 3.440902 3.853933 3.318775 2.246625 1.080375 9 H 2.228343 3.313028 3.855843 3.451059 2.159362 10 C 2.496573 1.335686 2.504037 3.780757 4.107073 11 H 2.770051 2.132885 3.498789 4.629411 4.748106 12 H 3.500176 2.131279 2.804724 4.275577 4.795351 13 C 3.769542 2.510186 1.332802 2.501425 3.569347 14 H 4.271547 2.818224 2.131184 3.510819 4.462969 15 H 4.613325 3.502005 2.128884 2.762010 3.933002 16 H 3.746065 3.487906 2.226898 1.108477 2.219248 17 O 2.679888 2.940592 2.410419 1.441004 2.376135 18 S 1.869195 2.674019 3.042529 2.675446 3.024638 19 O 2.687731 2.966009 3.471339 3.593749 4.268226 6 7 8 9 10 6 C 0.000000 7 H 2.189402 0.000000 8 H 2.160963 4.323708 0.000000 9 H 1.085823 2.464294 2.603944 0.000000 10 C 3.574961 2.661795 5.075027 4.227677 0.000000 11 H 3.944537 2.477993 5.723038 4.387026 1.080424 12 H 4.466934 3.740604 5.696651 5.158169 1.079002 13 C 4.098366 4.664903 4.217665 5.070918 3.035453 14 H 4.791088 4.998573 5.146235 5.695310 2.838936 15 H 4.735328 5.587401 4.373505 5.716573 4.116221 16 H 3.378502 4.849823 2.502463 4.346602 4.690733 17 O 2.855465 3.670501 3.157685 3.859798 4.182053 18 S 2.679380 2.474746 3.992617 3.490699 3.693522 19 O 3.895934 3.013455 5.287189 4.706709 3.564980 11 12 13 14 15 11 H 0.000000 12 H 1.798739 0.000000 13 C 4.115474 2.833386 0.000000 14 H 3.876010 2.265492 1.081868 0.000000 15 H 5.195901 3.873981 1.081492 1.804335 0.000000 16 H 5.615206 5.020516 2.690899 3.772656 2.492980 17 O 4.879284 4.795934 3.418800 4.332876 3.709735 18 S 4.044520 4.543998 4.237792 4.897670 4.859532 19 O 3.827095 4.263638 4.407761 4.831991 5.097506 16 17 18 19 16 H 0.000000 17 O 2.008732 0.000000 18 S 3.576408 1.702499 0.000000 19 O 4.410995 2.616669 1.453154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3617394 1.1187652 0.9671220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8429199104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000145 -0.000022 0.000436 Rot= 1.000000 -0.000089 -0.000065 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) = -0.322631415244E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002046040 0.000048306 0.001104246 2 6 0.000777372 0.000699127 0.000713598 3 6 -0.001006174 0.000077190 -0.000083075 4 6 0.000837157 -0.000811199 -0.000122965 5 6 0.001189911 -0.001234740 -0.000056903 6 6 -0.000450819 0.000516992 0.002173953 7 1 0.000076665 0.000123601 0.000502397 8 1 -0.000382475 0.000290106 -0.000136667 9 1 -0.000216078 0.000298903 -0.001521167 10 6 -0.000081854 -0.001055540 0.000759576 11 1 -0.000264472 -0.000015457 -0.000401380 12 1 0.000414769 0.000379513 -0.000746418 13 6 0.000449995 0.000311200 -0.000212812 14 1 -0.000108896 -0.000001370 0.000151491 15 1 0.000095595 0.000166861 0.000031074 16 1 0.000344708 -0.000076129 0.000028461 17 8 -0.000640986 0.000771343 -0.000310832 18 16 -0.003503486 -0.002666598 -0.000775726 19 8 0.000423028 0.002177892 -0.001096852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503486 RMS 0.000946668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26199 NET REACTION COORDINATE UP TO THIS POINT = 9.92173 # 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 -0.420225 0.176967 1.231359 2 6 0 0.808491 0.847716 0.667460 3 6 0 1.432948 0.057512 -0.423056 4 6 0 0.678144 -1.238901 -0.707083 5 6 0 0.463786 -1.971771 0.601548 6 6 0 -0.118797 -1.244291 1.569853 7 1 0 -0.887171 0.748192 2.054508 8 1 0 0.757134 -3.006867 0.677917 9 1 0 -0.373623 -1.606287 2.555152 10 6 0 1.257042 2.021576 1.119590 11 1 0 0.790939 2.569602 1.926341 12 1 0 2.126104 2.521776 0.716806 13 6 0 2.530316 0.400046 -1.100648 14 1 0 3.074892 1.318159 -0.927192 15 1 0 2.950408 -0.197843 -1.897627 16 1 0 1.119402 -1.857019 -1.515088 17 8 0 -0.631077 -0.899837 -1.220141 18 16 0 -1.609812 0.077214 -0.230248 19 8 0 -1.728694 1.428224 -0.765848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509182 0.000000 3 C 2.487088 1.484450 0.000000 4 C 2.639821 2.502065 1.526790 0.000000 5 C 2.407325 2.841245 2.471250 1.515111 0.000000 6 C 1.491782 2.459811 2.841530 2.412381 1.343966 7 H 1.105401 2.192961 3.463858 3.745015 3.366657 8 H 3.439371 3.854939 3.325550 2.247257 1.078568 9 H 2.221395 3.314047 3.860266 3.447225 2.156711 10 C 2.495657 1.335503 2.503646 3.781874 4.104199 11 H 2.770311 2.133068 3.498919 4.631667 4.741959 12 H 3.499527 2.130966 2.802204 4.273961 4.792552 13 C 3.767454 2.508245 1.334420 2.504313 3.576805 14 H 4.263509 2.810837 2.130579 3.511611 4.469739 15 H 4.614347 3.501524 2.131256 2.768462 3.946642 16 H 3.748403 3.489380 2.226270 1.108896 2.218817 17 O 2.685855 2.947768 2.410822 1.446463 2.380403 18 S 1.887157 2.692163 3.048926 2.682214 3.031506 19 O 2.695657 2.971308 3.462995 3.593032 4.270445 6 7 8 9 10 6 C 0.000000 7 H 2.189812 0.000000 8 H 2.160898 4.324258 0.000000 9 H 1.080181 2.461290 2.600817 0.000000 10 C 3.572333 2.663312 5.072497 4.228629 0.000000 11 H 3.937066 2.479922 5.714605 4.380600 1.080940 12 H 4.466602 3.743644 5.695743 5.164209 1.080603 13 C 4.105267 4.664272 4.232555 5.081644 3.029858 14 H 4.795940 4.991327 5.162773 5.707133 2.826427 15 H 4.747472 5.589397 4.397100 5.732376 4.110584 16 H 3.380153 4.853399 2.502530 4.342677 4.690839 17 O 2.857472 3.674903 3.157424 3.849441 4.192135 18 S 2.685119 2.488480 3.992336 3.481492 3.717722 19 O 3.897384 3.020763 5.285246 4.698246 3.580721 11 12 13 14 15 11 H 0.000000 12 H 1.802201 0.000000 13 C 4.110361 2.822812 0.000000 14 H 3.863315 2.247582 1.081472 0.000000 15 H 5.190837 3.861485 1.081260 1.804301 0.000000 16 H 5.616609 5.016837 2.693842 3.775093 2.500357 17 O 4.894843 4.802214 3.420290 4.328919 3.711983 18 S 4.077558 4.563975 4.242932 4.896134 4.863272 19 O 3.859945 4.272422 4.394133 4.807555 5.081241 16 17 18 19 16 H 0.000000 17 O 2.016772 0.000000 18 S 3.583389 1.700717 0.000000 19 O 4.412010 2.613621 1.458159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3590823 1.1135914 0.9660365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6167378820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000017 0.000241 0.000121 Rot= 1.000000 -0.000124 -0.000066 0.000046 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) = -0.322793109473E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002028749 0.000112897 -0.001032121 2 6 -0.000282474 0.000139473 -0.000117037 3 6 0.001022530 0.000330744 -0.000598253 4 6 -0.000588104 0.000171527 0.000346231 5 6 -0.001057978 0.001468300 0.000492625 6 6 0.000755178 -0.000474348 -0.002097033 7 1 0.000387220 -0.000300152 -0.000397506 8 1 0.000110445 -0.000347215 -0.000136261 9 1 -0.000204038 -0.000717577 0.001283168 10 6 0.000609727 -0.000570090 0.000928651 11 1 -0.000243537 0.000077895 -0.000955649 12 1 -0.000187646 0.000151387 -0.000188592 13 6 -0.002058706 0.000043184 -0.000295425 14 1 0.000359505 -0.000067712 0.000403402 15 1 0.000172175 -0.000076946 0.000328494 16 1 -0.000462842 0.000349991 0.000026133 17 8 0.001188396 -0.000845671 0.000424878 18 16 0.002559811 0.002634131 0.001019310 19 8 -0.000050913 -0.002079818 0.000564985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634131 RMS 0.000917663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26264 NET REACTION COORDINATE UP TO THIS POINT = 10.18437 # 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 -0.426561 0.176900 1.228020 2 6 0 0.806166 0.845262 0.667769 3 6 0 1.430319 0.055815 -0.423809 4 6 0 0.681040 -1.243391 -0.702387 5 6 0 0.456431 -1.974140 0.605822 6 6 0 -0.129343 -1.246243 1.569006 7 1 0 -0.884736 0.750597 2.054937 8 1 0 0.743790 -3.012040 0.681406 9 1 0 -0.394101 -1.609723 2.555459 10 6 0 1.265154 2.016582 1.117993 11 1 0 0.804377 2.572919 1.919069 12 1 0 2.137647 2.509855 0.708402 13 6 0 2.517258 0.414042 -1.107763 14 1 0 3.051577 1.340200 -0.928017 15 1 0 2.948698 -0.173033 -1.905243 16 1 0 1.122612 -1.861197 -1.507887 17 8 0 -0.622190 -0.902417 -1.218809 18 16 0 -1.599566 0.079777 -0.229139 19 8 0 -1.732844 1.426949 -0.765314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510034 0.000000 3 C 2.488213 1.484700 0.000000 4 C 2.640167 2.501091 1.525438 0.000000 5 C 2.407027 2.841686 2.475746 1.515208 0.000000 6 C 1.493301 2.462072 2.845912 2.411630 1.341898 7 H 1.105823 2.189143 3.462136 3.745729 3.364946 8 H 3.440617 3.857830 3.332350 2.246540 1.079594 9 H 2.226022 3.321290 3.870215 3.450173 2.158075 10 C 2.501686 1.336175 2.499808 3.779206 4.103927 11 H 2.780946 2.133203 3.495238 4.631573 4.745675 12 H 3.505402 2.131986 2.793659 4.266015 4.789909 13 C 3.765394 2.503258 1.333250 2.506613 3.589818 14 H 4.254315 2.798815 2.128931 3.513587 4.480211 15 H 4.618676 3.499680 2.133657 2.781151 3.969991 16 H 3.746860 3.486908 2.223700 1.107022 2.219081 17 O 2.681449 2.941727 2.400631 1.442693 2.375141 18 S 1.873149 2.679170 3.036226 2.678787 3.023716 19 O 2.691166 2.972988 3.464424 3.600210 4.270872 6 7 8 9 10 6 C 0.000000 7 H 2.189547 0.000000 8 H 2.160610 4.323901 0.000000 9 H 1.084115 2.462185 2.602569 0.000000 10 C 3.576878 2.665072 5.074393 4.239048 0.000000 11 H 3.947198 2.488457 5.720773 4.397253 1.078679 12 H 4.470812 3.747392 5.695164 5.176128 1.082741 13 C 4.114139 4.657200 4.252570 5.098121 3.014945 14 H 4.800319 4.973953 5.182482 5.719209 2.799099 15 H 4.764087 5.588501 4.428582 5.756410 4.094959 16 H 3.378288 4.852281 2.502189 4.344472 4.685374 17 O 2.851846 3.676793 3.150750 3.846740 4.188468 18 S 2.674548 2.485556 3.984939 3.472973 3.711145 19 O 3.894383 3.021681 5.285010 4.694799 3.589220 11 12 13 14 15 11 H 0.000000 12 H 1.802027 0.000000 13 C 4.093461 2.799106 0.000000 14 H 3.830848 2.209350 1.084239 0.000000 15 H 5.173367 3.832340 1.080172 1.804281 0.000000 16 H 5.613081 5.004830 2.698490 3.782340 2.518408 17 O 4.894827 4.793167 3.406102 4.313984 3.708698 18 S 4.075475 4.555329 4.222790 4.869314 4.853859 19 O 3.867383 4.280797 4.382536 4.787972 5.077029 16 17 18 19 16 H 0.000000 17 O 2.011755 0.000000 18 S 3.579500 1.702767 0.000000 19 O 4.417798 2.620144 1.456063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3585659 1.1175498 0.9690762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7925351973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000300 0.000297 -0.000128 Rot= 1.000000 -0.000010 -0.000036 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322848469000E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489796 0.000784022 0.001553643 2 6 0.000919409 0.000707391 0.000409469 3 6 0.000591982 0.000388964 0.000389151 4 6 0.000222529 0.000164780 0.000471430 5 6 0.000427634 -0.000335181 -0.000744785 6 6 -0.000500478 0.000250056 0.001061310 7 1 -0.000198047 -0.000375797 -0.000459565 8 1 0.000120619 0.000064910 -0.000000882 9 1 0.000302306 0.000131573 -0.000443530 10 6 0.000373634 -0.001084925 -0.000353793 11 1 -0.000561495 0.000377867 -0.000003659 12 1 -0.000834356 -0.000354790 0.000360163 13 6 0.000354677 0.001045963 -0.000073641 14 1 -0.000200636 -0.000830206 -0.000174459 15 1 -0.000150970 -0.000426987 -0.000038877 16 1 0.000339926 -0.000467021 -0.000424396 17 8 -0.001113710 0.000161738 -0.000488637 18 16 -0.002232814 0.000235103 -0.000874876 19 8 0.000649996 -0.000437458 -0.000164068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232814 RMS 0.000651961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25567 NET REACTION COORDINATE UP TO THIS POINT = 10.44004 # 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 -0.424592 0.175527 1.232379 2 6 0 0.810437 0.842273 0.675010 3 6 0 1.432863 0.056827 -0.420075 4 6 0 0.681422 -1.242827 -0.700229 5 6 0 0.457917 -1.973586 0.608346 6 6 0 -0.128696 -1.246668 1.573582 7 1 0 -0.895649 0.748841 2.047935 8 1 0 0.747897 -3.010086 0.685434 9 1 0 -0.393034 -1.610796 2.557130 10 6 0 1.262107 2.014352 1.124924 11 1 0 0.781798 2.577635 1.909599 12 1 0 2.138716 2.505220 0.725877 13 6 0 2.506904 0.421613 -1.120483 14 1 0 3.039237 1.348206 -0.951079 15 1 0 2.924635 -0.166161 -1.926070 16 1 0 1.126003 -1.863327 -1.504404 17 8 0 -0.627883 -0.909870 -1.217152 18 16 0 -1.601273 0.080174 -0.234481 19 8 0 -1.718365 1.430839 -0.768278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510135 0.000000 3 C 2.488943 1.484436 0.000000 4 C 2.640070 2.501113 1.527171 0.000000 5 C 2.405603 2.838622 2.476035 1.515365 0.000000 6 C 1.492184 2.460300 2.848199 2.413819 1.343207 7 H 1.102594 2.191890 3.462936 3.742499 3.363951 8 H 3.438315 3.852880 3.331259 2.246705 1.079056 9 H 2.224165 3.317871 3.870222 3.449673 2.157196 10 C 2.497555 1.334241 2.499617 3.778570 4.100881 11 H 2.772026 2.129910 3.493672 4.627873 4.744657 12 H 3.500652 2.128922 2.793934 4.266772 4.785248 13 C 3.766987 2.505743 1.333118 2.505865 3.595021 14 H 4.259199 2.804939 2.128394 3.512217 4.486571 15 H 4.616262 3.500341 2.131461 2.773788 3.971743 16 H 3.748501 3.488509 2.226415 1.108770 2.218605 17 O 2.686935 2.952802 2.411744 1.446496 2.375479 18 S 1.882910 2.687808 3.039897 2.679170 3.027962 19 O 2.693007 2.970577 3.455343 3.593341 4.268654 6 7 8 9 10 6 C 0.000000 7 H 2.189814 0.000000 8 H 2.160292 4.322867 0.000000 9 H 1.081587 2.465723 2.600573 0.000000 10 C 3.573497 2.666342 5.069767 4.234667 0.000000 11 H 3.945530 2.485448 5.720346 4.398009 1.078749 12 H 4.465023 3.747008 5.688112 5.167672 1.081033 13 C 4.121594 4.660828 4.258169 5.105406 3.021290 14 H 4.810726 4.983638 5.188750 5.730943 2.812780 15 H 4.768426 5.587890 4.432387 5.761335 4.102097 16 H 3.380612 4.850733 2.500682 4.343651 4.687034 17 O 2.854964 3.672031 3.150161 3.845992 4.196243 18 S 2.682925 2.480815 3.989304 3.480275 3.713216 19 O 3.896204 3.012148 5.283705 4.697487 3.578815 11 12 13 14 15 11 H 0.000000 12 H 1.802129 0.000000 13 C 4.099491 2.808207 0.000000 14 H 3.845908 2.227511 1.081966 0.000000 15 H 5.180012 3.845357 1.081179 1.804729 0.000000 16 H 5.612134 5.008388 2.697264 3.778965 2.508635 17 O 4.891469 4.805442 3.407211 4.314796 3.698114 18 S 4.063671 4.559677 4.216480 4.863718 4.837974 19 O 3.838878 4.273625 4.358381 4.761829 5.044634 16 17 18 19 16 H 0.000000 17 O 2.016857 0.000000 18 S 3.581611 1.700975 0.000000 19 O 4.414051 2.620984 1.457033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3538708 1.1177966 0.9709408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7377215483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000647 0.000102 -0.000344 Rot= 1.000000 0.000019 -0.000083 -0.000118 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) = -0.323034284694E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261348 -0.000090059 -0.001580346 2 6 -0.000826864 -0.001238374 -0.000527203 3 6 -0.001521240 -0.000480194 -0.000439269 4 6 -0.000200145 -0.000408693 0.000594310 5 6 -0.000056107 0.000615405 0.000022429 6 6 0.000266797 -0.000018384 -0.001275234 7 1 0.000020196 0.000315196 0.000925137 8 1 0.000084030 -0.000207515 -0.000117940 9 1 0.000030844 -0.000279748 0.000662033 10 6 0.000512236 0.000991286 0.000088824 11 1 0.000002917 0.000313599 0.000617111 12 1 -0.000155760 0.000226595 0.000113169 13 6 -0.000034647 -0.000088557 -0.000360714 14 1 0.000389796 -0.000076824 0.000138647 15 1 0.000006818 -0.000066749 0.000182984 16 1 -0.000295939 0.000334370 0.000052672 17 8 0.001379755 0.000340580 0.000484516 18 16 0.000260547 0.001075308 0.000377534 19 8 0.000398116 -0.001257241 0.000041340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580346 RMS 0.000588238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23768 NET REACTION COORDINATE UP TO THIS POINT = 10.67772 # 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 -0.429544 0.174938 1.227944 2 6 0 0.804822 0.844419 0.672107 3 6 0 1.423946 0.059229 -0.424471 4 6 0 0.680139 -1.244277 -0.698917 5 6 0 0.464585 -1.973077 0.611002 6 6 0 -0.123266 -1.245090 1.573474 7 1 0 -0.894276 0.745415 2.054468 8 1 0 0.768018 -3.005793 0.690248 9 1 0 -0.371503 -1.604666 2.564734 10 6 0 1.253718 2.013094 1.141480 11 1 0 0.763151 2.560634 1.934664 12 1 0 2.132348 2.516930 0.764662 13 6 0 2.498225 0.412085 -1.131569 14 1 0 3.051743 1.328002 -0.969029 15 1 0 2.898185 -0.185400 -1.940352 16 1 0 1.121434 -1.860855 -1.505461 17 8 0 -0.623809 -0.907973 -1.214528 18 16 0 -1.598526 0.082774 -0.232768 19 8 0 -1.708589 1.430612 -0.775641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.485818 1.484022 0.000000 4 C 2.637871 2.501580 1.525680 0.000000 5 C 2.407084 2.838623 2.474439 1.514431 0.000000 6 C 1.493210 2.457612 2.843747 2.410233 1.342344 7 H 1.106599 2.192637 3.462679 3.744168 3.364565 8 H 3.440977 3.850431 3.326741 2.245093 1.079284 9 H 2.226515 3.311162 3.863617 3.447790 2.156812 10 C 2.493925 1.337019 2.509735 3.785039 4.098012 11 H 2.759261 2.131005 3.501314 4.628174 4.732416 12 H 3.501835 2.137332 2.820668 4.289249 4.792203 13 C 3.767674 2.511528 1.333630 2.497230 3.586257 14 H 4.274998 2.824152 2.134491 3.509143 4.481853 15 H 4.608874 3.502519 2.128642 2.753563 3.953177 16 H 3.744528 3.487198 2.224135 1.106987 2.218887 17 O 2.678825 2.944699 2.398536 1.441956 2.377311 18 S 1.873151 2.678616 3.028638 2.677812 3.032309 19 O 2.688313 2.959194 3.437555 3.587052 4.269726 6 7 8 9 10 6 C 0.000000 7 H 2.188132 0.000000 8 H 2.162071 4.323874 0.000000 9 H 1.083288 2.461005 2.602953 0.000000 10 C 3.563491 2.656019 5.062485 4.213690 0.000000 11 H 3.924248 2.460983 5.703833 4.362815 1.081479 12 H 4.460355 3.736619 5.689237 5.147532 1.080663 13 C 4.115300 4.665941 4.241995 5.095614 3.046109 14 H 4.813087 5.005198 5.172077 5.727708 2.855958 15 H 4.753849 5.586391 4.405938 5.744648 4.127389 16 H 3.377615 4.850652 2.501385 4.342923 4.693749 17 O 2.852568 3.673306 3.156930 3.851215 4.196250 18 S 2.683678 2.483246 3.998967 3.489850 3.708098 19 O 3.897559 3.023593 5.288110 4.707315 3.576296 11 12 13 14 15 11 H 0.000000 12 H 1.801531 0.000000 13 C 4.126564 2.856560 0.000000 14 H 3.897239 2.294455 1.082454 0.000000 15 H 5.207190 3.899513 1.082167 1.804836 0.000000 16 H 5.613590 5.033926 2.683580 3.765988 2.480549 17 O 4.885929 4.821158 3.390654 4.309239 3.667885 18 S 4.051552 4.565020 4.207096 4.870080 4.817486 19 O 3.838255 4.278483 4.342967 4.765363 5.019005 16 17 18 19 16 H 0.000000 17 O 2.009602 0.000000 18 S 3.577097 1.701618 0.000000 19 O 4.401752 2.615024 1.457221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3510225 1.1210507 0.9754176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8999577564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000010 -0.000373 0.000543 Rot= 1.000000 -0.000094 -0.000082 -0.000028 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) = -0.322522697727E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207134 0.000222122 0.001782686 2 6 0.001687433 0.002123028 0.000982218 3 6 0.001816110 0.001149556 0.000313451 4 6 -0.000259496 0.000092618 0.000315989 5 6 0.000385248 0.000129242 -0.000342458 6 6 0.000101810 -0.000187474 0.000426356 7 1 0.000152223 -0.000362889 -0.000725723 8 1 -0.000225386 -0.000126019 0.000086543 9 1 -0.000281836 0.000033495 -0.000197648 10 6 -0.000590841 -0.001718910 -0.000537742 11 1 0.000512125 -0.000208960 -0.000402388 12 1 -0.000504513 -0.000506585 -0.000545125 13 6 0.000160295 0.000457076 0.000129102 14 1 -0.000678038 -0.000204139 0.000135687 15 1 0.000277381 0.000214514 0.000417561 16 1 0.000477725 -0.000640555 -0.000386817 17 8 -0.001846231 -0.000336317 -0.000721839 18 16 -0.001600219 0.000885656 -0.000904826 19 8 0.000209075 -0.001015459 0.000174974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123028 RMS 0.000771261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0005516738 Current lowest Hessian eigenvalue = 0.0000453589 Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27151 NET REACTION COORDINATE UP TO THIS POINT = 10.94923 # 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 -0.426194 0.176370 1.230391 2 6 0 0.807400 0.845306 0.672374 3 6 0 1.427909 0.059520 -0.423606 4 6 0 0.678947 -1.240822 -0.702841 5 6 0 0.462414 -1.971495 0.606388 6 6 0 -0.123740 -1.245018 1.571479 7 1 0 -0.892489 0.747334 2.052711 8 1 0 0.758989 -3.006701 0.683493 9 1 0 -0.378312 -1.608140 2.559464 10 6 0 1.261714 2.014503 1.130672 11 1 0 0.788029 2.568748 1.927118 12 1 0 2.134145 2.511561 0.732380 13 6 0 2.509658 0.414401 -1.116734 14 1 0 3.053269 1.334015 -0.942799 15 1 0 2.927470 -0.179313 -1.917634 16 1 0 1.121488 -1.858841 -1.509610 17 8 0 -0.630086 -0.909608 -1.215938 18 16 0 -1.602853 0.080250 -0.232077 19 8 0 -1.715521 1.427798 -0.772860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510170 0.000000 3 C 2.487380 1.484474 0.000000 4 C 2.639537 2.501929 1.526371 0.000000 5 C 2.406726 2.838616 2.473478 1.514877 0.000000 6 C 1.492703 2.458631 2.844258 2.411816 1.342664 7 H 1.104373 2.191929 3.462583 3.743694 3.364468 8 H 3.440305 3.852327 3.327888 2.246477 1.079608 9 H 2.225579 3.314577 3.865518 3.448964 2.157163 10 C 2.497541 1.335462 2.503070 3.781340 4.099017 11 H 2.771866 2.131903 3.497367 4.630488 4.739638 12 H 3.500923 2.130788 2.801352 4.272919 4.786267 13 C 3.766282 2.506844 1.332872 2.502514 3.585088 14 H 4.262577 2.809190 2.129717 3.510666 4.476484 15 H 4.613419 3.500383 2.130222 2.767378 3.957159 16 H 3.747667 3.488856 2.225626 1.108452 2.219126 17 O 2.684296 2.951578 2.408805 1.444485 2.375296 18 S 1.879516 2.685641 3.036879 2.678332 3.029523 19 O 2.690994 2.965321 3.446058 3.586072 4.266254 6 7 8 9 10 6 C 0.000000 7 H 2.189070 0.000000 8 H 2.161309 4.323762 0.000000 9 H 1.082949 2.463622 2.601671 0.000000 10 C 3.569071 2.663918 5.066082 4.225479 0.000000 11 H 3.937336 2.481424 5.712537 4.382535 1.079765 12 H 4.462512 3.743832 5.687236 5.159710 1.080203 13 C 4.112778 4.661634 4.243772 5.093670 3.027957 14 H 4.802749 4.988615 5.172075 5.718205 2.823476 15 H 4.755999 5.586985 4.411610 5.745794 4.108496 16 H 3.379421 4.851637 2.501737 4.343917 4.689728 17 O 2.852820 3.674014 3.152010 3.847726 4.199513 18 S 2.682709 2.483924 3.993224 3.484661 3.715396 19 O 3.895336 3.020640 5.282892 4.702067 3.582120 11 12 13 14 15 11 H 0.000000 12 H 1.800749 0.000000 13 C 4.107342 2.821048 0.000000 14 H 3.859055 2.244466 1.082339 0.000000 15 H 5.187598 3.859111 1.080974 1.804519 0.000000 16 H 5.614788 5.015217 2.692396 3.774571 2.499774 17 O 4.897838 4.810541 3.408934 4.321522 3.698907 18 S 4.070758 4.561426 4.219837 4.874067 4.840693 19 O 3.854791 4.273197 4.358596 4.772738 5.044867 16 17 18 19 16 H 0.000000 17 O 2.013777 0.000000 18 S 3.579693 1.701199 0.000000 19 O 4.403796 2.614948 1.456375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3554097 1.1178295 0.9714307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8014804236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000468 0.000163 -0.000113 Rot= 1.000000 0.000025 0.000096 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) = -0.323477901579E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051284 -0.000043810 -0.000107071 2 6 -0.000034604 0.000131605 0.000062558 3 6 -0.000513648 0.000024528 0.000258981 4 6 -0.000226407 -0.000387427 0.000205067 5 6 0.000169360 0.000016931 -0.000142465 6 6 0.000086855 -0.000141682 0.000023697 7 1 0.000006912 0.000000059 0.000067913 8 1 -0.000090546 0.000057040 -0.000043698 9 1 -0.000072342 -0.000048014 0.000012311 10 6 -0.000219075 -0.000384582 -0.000074716 11 1 -0.000081802 0.000063613 -0.000003166 12 1 0.000139416 0.000106069 -0.000136452 13 6 0.000583284 0.000354318 -0.000174464 14 1 -0.000044773 -0.000094674 -0.000030801 15 1 0.000059723 -0.000019705 -0.000056156 16 1 -0.000042038 0.000056628 -0.000003231 17 8 0.000233021 0.000097898 -0.000002988 18 16 -0.000089841 0.000671059 0.000242687 19 8 0.000085220 -0.000459855 -0.000098004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671059 RMS 0.000201215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22753 NET REACTION COORDINATE UP TO THIS POINT = 11.17676 # 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 -0.423276 0.171418 1.232763 2 6 0 0.804032 0.843970 0.667910 3 6 0 1.430639 0.055062 -0.422146 4 6 0 0.679190 -1.242693 -0.704917 5 6 0 0.460010 -1.977127 0.601938 6 6 0 -0.123061 -1.251532 1.570221 7 1 0 -0.885873 0.741025 2.058757 8 1 0 0.748611 -3.013956 0.673813 9 1 0 -0.380993 -1.617667 2.555692 10 6 0 1.248466 2.023353 1.109541 11 1 0 0.769829 2.586612 1.896662 12 1 0 2.117646 2.521995 0.701678 13 6 0 2.521289 0.408496 -1.104279 14 1 0 3.063406 1.327856 -0.924325 15 1 0 2.948076 -0.184793 -1.900938 16 1 0 1.119072 -1.857991 -1.514253 17 8 0 -0.627112 -0.901718 -1.216901 18 16 0 -1.600676 0.082682 -0.227897 19 8 0 -1.721426 1.431767 -0.765033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509195 0.000000 3 C 2.487823 1.484330 0.000000 4 C 2.640027 2.500880 1.526041 0.000000 5 C 2.407152 2.842762 2.473997 1.515026 0.000000 6 C 1.492914 2.462681 2.844415 2.412454 1.343143 7 H 1.104859 2.191080 3.462896 3.744656 3.364829 8 H 3.439819 3.858329 3.329439 2.245682 1.078643 9 H 2.225479 3.320793 3.866207 3.449082 2.157233 10 C 2.497913 1.335478 2.500684 3.779336 4.108913 11 H 2.774423 2.132557 3.496038 4.630335 4.753947 12 H 3.501935 2.131312 2.796555 4.268553 4.795812 13 C 3.766754 2.505846 1.334068 2.505842 3.584863 14 H 4.259968 2.806088 2.130286 3.512883 4.475496 15 H 4.616598 3.500608 2.132363 2.774430 3.958197 16 H 3.747457 3.487360 2.224757 1.107752 2.219645 17 O 2.682167 2.940767 2.404454 1.443889 2.376240 18 S 1.878209 2.676686 3.037658 2.679916 3.029499 19 O 2.695340 2.962561 3.456646 3.594343 4.271748 6 7 8 9 10 6 C 0.000000 7 H 2.188797 0.000000 8 H 2.160903 4.323134 0.000000 9 H 1.082468 2.462778 2.601365 0.000000 10 C 3.580249 2.664729 5.080767 4.243055 0.000000 11 H 3.954132 2.484716 5.732554 4.408477 1.079775 12 H 4.473773 3.746284 5.702788 5.178549 1.081882 13 C 4.111111 4.660915 4.244664 5.091559 3.021397 14 H 4.798914 4.983970 5.173360 5.714063 2.813242 15 H 4.755918 5.588872 4.412613 5.744335 4.102141 16 H 3.380040 4.851916 2.502225 4.344239 4.686776 17 O 2.853854 3.673621 3.151026 3.847807 4.181646 18 S 2.682667 2.484581 3.990163 3.482410 3.697641 19 O 3.899778 3.024742 5.285434 4.703512 3.561497 11 12 13 14 15 11 H 0.000000 12 H 1.802435 0.000000 13 C 4.100909 2.809144 0.000000 14 H 3.847458 2.228075 1.082358 0.000000 15 H 5.181429 3.845767 1.081112 1.804212 0.000000 16 H 5.613449 5.009170 2.696526 3.778634 2.508859 17 O 4.879975 4.789201 3.412004 4.321634 3.709967 18 S 4.050025 4.543157 4.226676 4.877410 4.854045 19 O 3.824217 4.251860 4.377534 4.788610 5.070285 16 17 18 19 16 H 0.000000 17 O 2.012967 0.000000 18 S 3.580217 1.701470 0.000000 19 O 4.410472 2.616650 1.457094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3564135 1.1205686 0.9692210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8128895093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000128 -0.000074 -0.000421 Rot= 1.000000 0.000119 0.000095 -0.000033 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) = -0.323414933753E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038986 0.000313342 0.000311875 2 6 0.000683919 0.000362669 0.000162805 3 6 0.001244735 0.000310820 -0.000188403 4 6 0.000004665 0.000208051 0.000434336 5 6 -0.000343430 0.000789081 0.000003649 6 6 0.000199664 -0.000070102 -0.000959419 7 1 0.000041836 -0.000113975 -0.000045055 8 1 0.000219649 -0.000344323 0.000064420 9 1 0.000005750 -0.000060052 0.000243746 10 6 0.000180974 0.000150171 -0.000183141 11 1 0.000055457 -0.000064334 0.000073395 12 1 -0.000515511 -0.000173382 0.000212251 13 6 -0.000667536 -0.000294338 0.000281848 14 1 -0.000041554 -0.000150378 0.000001665 15 1 -0.000156370 -0.000034960 0.000113123 16 1 0.000089017 -0.000219821 -0.000169601 17 8 -0.000412670 -0.000149785 -0.000335121 18 16 -0.001054777 0.000747643 -0.000420836 19 8 0.000505170 -0.001206328 0.000398462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244735 RMS 0.000417122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28874 NET REACTION COORDINATE UP TO THIS POINT = 11.46549 # 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 -0.421635 0.172295 1.231484 2 6 0 0.807009 0.847766 0.666933 3 6 0 1.436139 0.055825 -0.419502 4 6 0 0.675490 -1.236871 -0.710490 5 6 0 0.462801 -1.974048 0.595644 6 6 0 -0.117761 -1.250451 1.564804 7 1 0 -0.882802 0.738482 2.059713 8 1 0 0.762124 -3.009882 0.667568 9 1 0 -0.365343 -1.615747 2.554092 10 6 0 1.238879 2.032756 1.103913 11 1 0 0.753937 2.589959 1.891571 12 1 0 2.096826 2.542644 0.693256 13 6 0 2.534881 0.392450 -1.093573 14 1 0 3.093960 1.300181 -0.908282 15 1 0 2.957316 -0.210719 -1.885454 16 1 0 1.112640 -1.851123 -1.523416 17 8 0 -0.633875 -0.901042 -1.219895 18 16 0 -1.606356 0.080302 -0.226156 19 8 0 -1.719018 1.430480 -0.756778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511471 0.000000 3 C 2.488101 1.484357 0.000000 4 C 2.638312 2.502059 1.527849 0.000000 5 C 2.406929 2.843624 2.469473 1.514811 0.000000 6 C 1.492531 2.462496 2.838738 2.409646 1.341609 7 H 1.104177 2.192542 3.462661 3.742234 3.363326 8 H 3.441735 3.857910 3.321834 2.247247 1.080611 9 H 2.224760 3.317330 3.857688 3.447372 2.156321 10 C 2.496977 1.334790 2.503590 3.781524 4.112799 11 H 2.768173 2.130209 3.496898 4.628336 4.753351 12 H 3.500126 2.130007 2.803391 4.274977 4.804172 13 C 3.767671 2.508433 1.332262 2.501754 3.570334 14 H 4.267333 2.813561 2.129717 3.510662 4.461543 15 H 4.612950 3.501270 2.129328 2.764101 3.935452 16 H 3.746691 3.489276 2.227045 1.108718 2.219869 17 O 2.684465 2.948659 2.416854 1.444545 2.377019 18 S 1.880622 2.685319 3.048731 2.678871 3.029376 19 O 2.686897 2.957587 3.458099 3.584769 4.263823 6 7 8 9 10 6 C 0.000000 7 H 2.187710 0.000000 8 H 2.162135 4.323665 0.000000 9 H 1.083249 2.460603 2.602646 0.000000 10 C 3.582226 2.662749 5.083886 4.241241 0.000000 11 H 3.951630 2.476924 5.732057 4.402236 1.079838 12 H 4.477896 3.741709 5.710747 5.178533 1.079211 13 C 4.099098 4.662994 4.221393 5.074408 3.033013 14 H 4.789262 4.993910 5.147564 5.697144 2.833182 15 H 4.737238 5.586755 4.378596 5.720467 4.113700 16 H 3.378136 4.850429 2.503198 4.343491 4.690769 17 O 2.853595 3.675028 3.155715 3.850440 4.185028 18 S 2.682230 2.486348 3.994706 3.485179 3.698179 19 O 3.891164 3.018400 5.282201 4.698275 3.545993 11 12 13 14 15 11 H 0.000000 12 H 1.800430 0.000000 13 C 4.112407 2.829838 0.000000 14 H 3.870195 2.258963 1.082071 0.000000 15 H 5.192745 3.869263 1.081360 1.804538 0.000000 16 H 5.613735 5.018710 2.690940 3.772895 2.494960 17 O 4.877943 4.793312 3.424922 4.340419 3.717010 18 S 4.044024 4.541146 4.242605 4.903710 4.864676 19 O 3.804425 4.230860 4.391651 4.817125 5.082868 16 17 18 19 16 H 0.000000 17 O 2.011242 0.000000 18 S 3.578579 1.701844 0.000000 19 O 4.401698 2.613046 1.455071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3598444 1.1198533 0.9663542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7974154286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000312 -0.000213 0.000006 Rot= 1.000000 0.000078 0.000085 -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) = -0.323255111194E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522055 -0.000193681 -0.000309982 2 6 -0.001267917 -0.000938517 -0.000471205 3 6 -0.002030677 -0.000583131 0.000079844 4 6 -0.000028962 -0.000377039 -0.000123812 5 6 0.000806733 -0.000926355 -0.000999513 6 6 -0.000226727 0.000347477 0.001360648 7 1 -0.000081282 0.000104569 -0.000025609 8 1 -0.000363907 0.000518467 -0.000063206 9 1 -0.000176593 -0.000100531 -0.000072744 10 6 -0.000346063 0.000113576 0.000231387 11 1 0.000009877 0.000202596 0.000099077 12 1 0.000697684 0.000197928 -0.000143374 13 6 0.001395730 0.000229936 -0.000192341 14 1 -0.000140835 0.000072946 -0.000097492 15 1 -0.000037413 0.000212845 -0.000095184 16 1 0.000088805 0.000112885 0.000121926 17 8 0.000745078 0.000398272 0.000573664 18 16 0.000844962 -0.000127410 0.000888543 19 8 -0.000410548 0.000735167 -0.000760630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030677 RMS 0.000585559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27158 NET REACTION COORDINATE UP TO THIS POINT = 11.73708 # 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 -0.418158 0.167868 1.235384 2 6 0 0.800424 0.847491 0.661048 3 6 0 1.432602 0.054562 -0.422883 4 6 0 0.673913 -1.236960 -0.716077 5 6 0 0.465536 -1.976371 0.588832 6 6 0 -0.110147 -1.254584 1.566144 7 1 0 -0.878463 0.732821 2.064469 8 1 0 0.758172 -3.011613 0.656269 9 1 0 -0.354046 -1.623673 2.553249 10 6 0 1.230100 2.035910 1.095053 11 1 0 0.745123 2.595222 1.881464 12 1 0 2.089412 2.547712 0.682617 13 6 0 2.547077 0.383900 -1.079488 14 1 0 3.110680 1.287317 -0.885506 15 1 0 2.976584 -0.221270 -1.865677 16 1 0 1.110984 -1.848184 -1.531793 17 8 0 -0.635713 -0.895578 -1.216880 18 16 0 -1.603931 0.084639 -0.220124 19 8 0 -1.728064 1.431386 -0.763828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508871 0.000000 3 C 2.487569 1.484349 0.000000 4 C 2.640902 2.501482 1.526302 0.000000 5 C 2.407635 2.844567 2.466469 1.514245 0.000000 6 C 1.492529 2.463139 2.837281 2.413213 1.344443 7 H 1.103827 2.191210 3.462366 3.744509 3.365050 8 H 3.439218 3.859338 3.319767 2.244956 1.077919 9 H 2.224971 3.319619 3.855637 3.448875 2.157555 10 C 2.495201 1.336159 2.504172 3.781694 4.115728 11 H 2.768157 2.132379 3.498228 4.630109 4.759047 12 H 3.501017 2.133707 2.805232 4.275947 4.807608 13 C 3.768013 2.509020 1.334785 2.503597 3.561880 14 H 4.266619 2.814704 2.132992 3.512622 4.452204 15 H 4.614356 3.501751 2.131107 2.766857 3.925602 16 H 3.749668 3.488791 2.225660 1.109062 2.220380 17 O 2.681762 2.937242 2.410627 1.443076 2.375176 18 S 1.879225 2.671953 3.043443 2.679770 3.030654 19 O 2.703550 2.960483 3.464347 3.590522 4.272515 6 7 8 9 10 6 C 0.000000 7 H 2.188245 0.000000 8 H 2.160787 4.322312 0.000000 9 H 1.081706 2.463124 2.600372 0.000000 10 C 3.584067 2.661550 5.088490 4.245986 0.000000 11 H 3.956251 2.477511 5.739152 4.411183 1.080035 12 H 4.480640 3.743211 5.716554 5.183647 1.081879 13 C 4.092046 4.662675 4.212190 5.063955 3.031863 14 H 4.779704 4.992302 5.137330 5.683592 2.831888 15 H 4.730014 5.587282 4.366644 5.708478 4.112297 16 H 3.382416 4.853101 2.503130 4.345605 4.690490 17 O 2.854878 3.671221 3.151065 3.850108 4.173717 18 S 2.686198 2.483105 3.991787 3.488859 3.683596 19 O 3.906516 3.034647 5.285668 4.714267 3.545648 11 12 13 14 15 11 H 0.000000 12 H 1.801834 0.000000 13 C 4.111475 2.827818 0.000000 14 H 3.868153 2.256234 1.082330 0.000000 15 H 5.191639 3.866282 1.081110 1.804037 0.000000 16 H 5.614984 5.018449 2.692423 3.774631 2.497757 17 O 4.867456 4.784417 3.433089 4.348598 3.731530 18 S 4.029610 4.530172 4.249580 4.910878 4.876734 19 O 3.803780 4.232199 4.412902 4.842418 5.106765 16 17 18 19 16 H 0.000000 17 O 2.014344 0.000000 18 S 3.581486 1.700527 0.000000 19 O 4.405173 2.610220 1.457653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3611201 1.1200535 0.9648824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7693778358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000326 -0.000264 0.000043 Rot= 1.000000 -0.000020 0.000112 0.000021 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) = -0.323034500423E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395572 0.000426172 -0.000609787 2 6 0.001448825 0.001223753 0.000467828 3 6 0.002347371 0.000710540 -0.000374237 4 6 0.000126356 0.000041083 0.000205279 5 6 -0.001009548 0.001295746 0.001670060 6 6 0.000755086 -0.000715457 -0.002455576 7 1 -0.000020737 0.000079375 0.000421342 8 1 0.000249647 -0.000709635 0.000056542 9 1 -0.000219034 -0.000208616 0.000476926 10 6 0.000188691 -0.000451911 -0.000724838 11 1 0.000075683 -0.000054795 -0.000019878 12 1 -0.000545369 -0.000476766 0.000113907 13 6 -0.001390299 -0.000309775 0.000946566 14 1 -0.000477324 -0.000110907 -0.000040228 15 1 -0.000090579 0.000121102 -0.000065875 16 1 -0.000359515 0.000170585 0.000174887 17 8 0.000020520 -0.000312072 -0.000763921 18 16 -0.001407913 0.000877475 -0.000654416 19 8 0.000703710 -0.001595899 0.001175419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455576 RMS 0.000809940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25615 NET REACTION COORDINATE UP TO THIS POINT = 11.99322 # 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 -0.417934 0.169628 1.231666 2 6 0 0.804032 0.849103 0.660126 3 6 0 1.439464 0.051344 -0.418644 4 6 0 0.673695 -1.235542 -0.716797 5 6 0 0.461520 -1.977876 0.586548 6 6 0 -0.112933 -1.255754 1.558392 7 1 0 -0.869827 0.730350 2.071449 8 1 0 0.754047 -3.016923 0.648310 9 1 0 -0.358147 -1.627686 2.547844 10 6 0 1.228877 2.044428 1.077306 11 1 0 0.741522 2.616382 1.852872 12 1 0 2.081941 2.552159 0.650079 13 6 0 2.554817 0.381970 -1.067405 14 1 0 3.114449 1.284759 -0.858600 15 1 0 2.997886 -0.218876 -1.848893 16 1 0 1.102994 -1.843449 -1.536778 17 8 0 -0.634631 -0.892086 -1.220943 18 16 0 -1.610163 0.080830 -0.218808 19 8 0 -1.724739 1.430235 -0.747960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510479 0.000000 3 C 2.487457 1.484567 0.000000 4 C 2.638687 2.501729 1.526883 0.000000 5 C 2.408608 2.848602 2.466681 1.514854 0.000000 6 C 1.493817 2.465386 2.833216 2.407421 1.340126 7 H 1.106278 2.192656 3.463299 3.744531 3.363318 8 H 3.444990 3.866367 3.320007 2.245727 1.081206 9 H 2.228505 3.323946 3.853647 3.446208 2.154337 10 C 2.500138 1.335415 2.500919 3.779581 4.124149 11 H 2.777920 2.133032 3.496617 4.630887 4.773801 12 H 3.502010 2.129214 2.794463 4.265933 4.811549 13 C 3.764050 2.503562 1.331997 2.505572 3.561786 14 H 4.253289 2.798991 2.126135 3.511311 4.446489 15 H 4.616125 3.499822 2.132443 2.777969 3.931743 16 H 3.745663 3.487922 2.225686 1.107347 2.222177 17 O 2.681322 2.939373 2.415701 1.443552 2.376448 18 S 1.879673 2.681624 3.056310 2.682693 3.029644 19 O 2.686222 2.952136 3.467271 3.586060 4.263315 6 7 8 9 10 6 C 0.000000 7 H 2.186488 0.000000 8 H 2.163705 4.324852 0.000000 9 H 1.085116 2.459492 2.602918 0.000000 10 C 3.594872 2.668273 5.101644 4.262106 0.000000 11 H 3.976211 2.490248 5.760664 4.438960 1.079884 12 H 4.488062 3.748628 5.725205 5.198715 1.080754 13 C 4.085809 4.658536 4.211760 5.059061 3.020210 14 H 4.765716 4.976647 5.132908 5.669666 2.807171 15 H 4.728837 5.588320 4.370343 5.707801 4.100558 16 H 3.376972 4.851368 2.504678 4.343457 4.686669 17 O 2.851162 3.677970 3.152374 3.849844 4.168660 18 S 2.680783 2.493041 3.992175 3.484385 3.687245 19 O 3.889950 3.028165 5.279315 4.699018 3.526000 11 12 13 14 15 11 H 0.000000 12 H 1.802098 0.000000 13 C 4.099835 2.807683 0.000000 14 H 3.841364 2.224520 1.082504 0.000000 15 H 5.180051 3.842194 1.080764 1.804214 0.000000 16 H 5.613420 5.006201 2.698257 3.780419 2.515407 17 O 4.863279 4.768994 3.437931 4.350350 3.747361 18 S 4.031291 4.527037 4.261204 4.917391 4.897052 19 O 3.775409 4.207617 4.417636 4.842638 5.121993 16 17 18 19 16 H 0.000000 17 O 2.006036 0.000000 18 S 3.577865 1.703674 0.000000 19 O 4.397194 2.608683 1.453967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3657357 1.1213854 0.9618108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8406431175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000072 0.000184 -0.000319 Rot= 1.000000 0.000111 0.000069 -0.000013 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) = -0.322701041442E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479875 -0.000489737 0.001429493 2 6 -0.001034883 -0.000251481 -0.000176043 3 6 -0.001590751 -0.000544547 0.000533043 4 6 -0.000326037 0.000391733 -0.000310659 5 6 0.001488779 -0.002006085 -0.002673098 6 6 -0.001209464 0.000891653 0.003260162 7 1 0.000014239 -0.000173081 -0.001139093 8 1 -0.000305577 0.000855958 0.000319619 9 1 -0.000097238 0.000559698 -0.000732701 10 6 -0.000712577 0.000065833 -0.000411994 11 1 0.000168284 -0.000218406 0.000164285 12 1 0.000258327 0.000024839 0.000388883 13 6 0.002085474 0.000027738 0.000010766 14 1 -0.000005950 0.000171432 -0.000562579 15 1 -0.000467498 0.000097820 -0.000295876 16 1 0.000698780 -0.000497498 -0.000108766 17 8 -0.000430210 0.000440945 0.000361307 18 16 0.001771156 -0.001099651 0.000980519 19 8 -0.000784729 0.001752838 -0.001037270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260162 RMS 0.000972238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27019 NET REACTION COORDINATE UP TO THIS POINT = 12.26341 # 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 -0.413492 0.164537 1.238339 2 6 0 0.801005 0.846791 0.659041 3 6 0 1.440216 0.048970 -0.417227 4 6 0 0.674333 -1.236732 -0.718386 5 6 0 0.458416 -1.982542 0.581786 6 6 0 -0.116563 -1.261433 1.560053 7 1 0 -0.869388 0.728021 2.069982 8 1 0 0.741508 -3.021488 0.644671 9 1 0 -0.374209 -1.635001 2.542280 10 6 0 1.215470 2.050675 1.063039 11 1 0 0.727830 2.627874 1.834505 12 1 0 2.063058 2.561735 0.628665 13 6 0 2.560426 0.378729 -1.062927 14 1 0 3.120084 1.281069 -0.858073 15 1 0 2.997326 -0.221027 -1.848838 16 1 0 1.109538 -1.846088 -1.536566 17 8 0 -0.632646 -0.887406 -1.221920 18 16 0 -1.602688 0.083464 -0.214875 19 8 0 -1.729773 1.434127 -0.746107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508662 0.000000 3 C 2.488069 1.484406 0.000000 4 C 2.641153 2.500884 1.526533 0.000000 5 C 2.408575 2.851046 2.467589 1.514364 0.000000 6 C 1.491663 2.469487 2.837314 2.411930 1.344471 7 H 1.103171 2.189766 3.461443 3.744105 3.365255 8 H 3.440526 3.868763 3.323180 2.246728 1.078658 9 H 2.222644 3.329717 3.858313 3.448188 2.158144 10 C 2.498353 1.335789 2.499705 3.778009 4.131776 11 H 2.779579 2.135258 3.496933 4.631986 4.785167 12 H 3.500223 2.129491 2.792098 4.262799 4.819494 13 C 3.766416 2.505956 1.334369 2.507144 3.563584 14 H 4.257669 2.805059 2.129407 3.512910 4.450711 15 H 4.616600 3.500502 2.132370 2.775946 3.931531 16 H 3.749978 3.488192 2.225649 1.109116 2.220360 17 O 2.684676 2.932714 2.412693 1.443527 2.375520 18 S 1.879518 2.669108 3.049819 2.679788 3.025094 19 O 2.698606 2.953683 3.475003 3.593603 4.269086 6 7 8 9 10 6 C 0.000000 7 H 2.187396 0.000000 8 H 2.161481 4.322651 0.000000 9 H 1.081992 2.460110 2.601556 0.000000 10 C 3.604358 2.666455 5.111410 4.277785 0.000000 11 H 3.989365 2.493190 5.773316 4.459545 1.079866 12 H 4.498316 3.746885 5.737519 5.216780 1.080865 13 C 4.091018 4.658406 4.217325 5.066036 3.020603 14 H 4.773629 4.979483 5.140803 5.681193 2.812564 15 H 4.732788 5.586530 4.375944 5.713886 4.100569 16 H 3.381449 4.852770 2.504956 4.345464 4.685503 17 O 2.854052 3.674544 3.150677 3.846413 4.155586 18 S 2.677253 2.484704 3.984318 3.473354 3.666743 19 O 3.897033 3.028069 5.281476 4.697935 3.511068 11 12 13 14 15 11 H 0.000000 12 H 1.800350 0.000000 13 C 4.100265 2.806131 0.000000 14 H 3.845352 2.228855 1.081388 0.000000 15 H 5.180141 3.841177 1.080854 1.803601 0.000000 16 H 5.614816 5.002632 2.698004 3.779122 2.510394 17 O 4.852817 4.752690 3.438618 4.349443 3.743499 18 S 4.013141 4.504562 4.258860 4.914523 4.891081 19 O 3.758245 4.188921 4.429452 4.853563 5.128451 16 17 18 19 16 H 0.000000 17 O 2.013276 0.000000 18 S 3.581370 1.702266 0.000000 19 O 4.409799 2.611437 1.456931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639811 1.1243082 0.9618734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8303454991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000517 -0.000030 -0.000536 Rot= 1.000000 0.000113 0.000047 -0.000028 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) = -0.322912598241E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132322 0.000431517 -0.000878145 2 6 0.000644709 0.000648092 0.000122801 3 6 0.001212549 0.000192287 -0.000402232 4 6 0.000603993 -0.000131544 -0.000143640 5 6 -0.001195245 0.001379240 0.001657177 6 6 0.001070324 -0.001117433 -0.001794261 7 1 -0.000164282 0.000245148 0.000652805 8 1 0.000223839 -0.000264830 -0.000022973 9 1 0.000150892 -0.000314147 0.000499136 10 6 -0.000368274 -0.000034126 -0.000369516 11 1 -0.000008606 -0.000458951 0.000176810 12 1 0.000238725 0.000002453 0.000249906 13 6 -0.001333542 -0.000807361 0.000477011 14 1 0.000138899 0.000296072 -0.000073720 15 1 -0.000132748 -0.000057740 0.000016992 16 1 -0.000226779 0.000177815 0.000194169 17 8 0.000175596 0.000056722 -0.000027551 18 16 -0.001230478 0.000724142 -0.000882099 19 8 0.000332750 -0.000967355 0.000547330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794261 RMS 0.000653426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22611 NET REACTION COORDINATE UP TO THIS POINT = 12.48952 # 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 -0.417196 0.167833 1.234053 2 6 0 0.802506 0.847422 0.660144 3 6 0 1.438778 0.051070 -0.418808 4 6 0 0.674706 -1.237401 -0.715390 5 6 0 0.461230 -1.978946 0.587663 6 6 0 -0.114726 -1.256409 1.562326 7 1 0 -0.874553 0.732371 2.065581 8 1 0 0.752093 -3.016078 0.654443 9 1 0 -0.364537 -1.625659 2.549240 10 6 0 1.224324 2.042630 1.079973 11 1 0 0.737895 2.608975 1.860405 12 1 0 2.080375 2.552254 0.660870 13 6 0 2.552508 0.381746 -1.073738 14 1 0 3.110451 1.287085 -0.878654 15 1 0 2.984312 -0.220517 -1.860716 16 1 0 1.109330 -1.848331 -1.531948 17 8 0 -0.631887 -0.890320 -1.221374 18 16 0 -1.605230 0.082618 -0.218950 19 8 0 -1.728425 1.432330 -0.750576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509598 0.000000 3 C 2.488016 1.484303 0.000000 4 C 2.639556 2.500982 1.527064 0.000000 5 C 2.407926 2.847820 2.467701 1.514401 0.000000 6 C 1.492553 2.466040 2.836859 2.410717 1.343039 7 H 1.104228 2.191122 3.462349 3.743528 3.364491 8 H 3.440999 3.863833 3.321265 2.246358 1.079215 9 H 2.224658 3.323673 3.856511 3.447982 2.157426 10 C 2.496637 1.335182 2.501729 3.779419 4.122833 11 H 2.772315 2.132574 3.496988 4.629613 4.769217 12 H 3.500267 2.130588 2.798799 4.269834 4.812356 13 C 3.767068 2.507131 1.333669 2.505233 3.564626 14 H 4.261520 2.808526 2.129245 3.511772 4.453697 15 H 4.615048 3.500787 2.131088 2.771301 3.930977 16 H 3.747793 3.488050 2.226059 1.108558 2.220325 17 O 2.682331 2.935531 2.412049 1.443492 2.377526 18 S 1.878803 2.674869 3.050725 2.680860 3.028354 19 O 2.693887 2.955987 3.471185 3.592177 4.268756 6 7 8 9 10 6 C 0.000000 7 H 2.187658 0.000000 8 H 2.161496 4.322981 0.000000 9 H 1.082936 2.460558 2.601997 0.000000 10 C 3.592962 2.663360 5.098491 4.259058 0.000000 11 H 3.969509 2.482685 5.752892 4.429670 1.080016 12 H 4.487428 3.743900 5.724570 5.196008 1.080827 13 C 4.092252 4.660795 4.215840 5.066043 3.026727 14 H 4.778025 4.985628 5.140958 5.684196 2.822153 15 H 4.732265 5.587007 4.373098 5.712874 4.106951 16 H 3.379825 4.851601 2.504307 4.344878 4.687743 17 O 2.854902 3.673702 3.154828 3.850939 4.164603 18 S 2.680959 2.484985 3.990201 3.481437 3.679025 19 O 3.896519 3.024861 5.283501 4.701093 3.527337 11 12 13 14 15 11 H 0.000000 12 H 1.801209 0.000000 13 C 4.106405 2.818312 0.000000 14 H 3.857313 2.243178 1.081202 0.000000 15 H 5.186440 3.855355 1.080977 1.803669 0.000000 16 H 5.613697 5.011640 2.695545 3.776522 2.504681 17 O 4.859910 4.769752 3.432247 4.343230 3.732867 18 S 4.024479 4.522928 4.255223 4.911578 4.883768 19 O 3.779477 4.213475 4.419790 4.842750 5.116073 16 17 18 19 16 H 0.000000 17 O 2.011486 0.000000 18 S 3.580693 1.702604 0.000000 19 O 4.407508 2.611273 1.455859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3631602 1.1217363 0.9632867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8162794724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000202 -0.000042 0.000469 Rot= 1.000000 -0.000097 -0.000086 0.000023 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) = -0.323387022703E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023435 0.000094475 -0.000086730 2 6 0.000060655 -0.000099874 -0.000071215 3 6 0.000312312 -0.000043515 -0.000204342 4 6 0.000297738 0.000178782 -0.000118282 5 6 -0.000324597 0.000354938 0.000374893 6 6 0.000249359 -0.000260093 -0.000296351 7 1 -0.000037333 0.000069372 0.000158153 8 1 0.000022033 -0.000079529 0.000000065 9 1 -0.000019984 -0.000095800 0.000037343 10 6 0.000269474 0.000209441 0.000215923 11 1 -0.000027993 -0.000066727 -0.000044447 12 1 -0.000016968 -0.000003094 0.000017603 13 6 -0.000711147 -0.000404682 0.000102029 14 1 0.000212154 0.000326606 0.000030123 15 1 -0.000033496 -0.000004976 -0.000006322 16 1 0.000006056 -0.000006989 0.000070061 17 8 -0.000045003 -0.000051222 0.000074522 18 16 -0.000198570 -0.000093291 -0.000238110 19 8 0.000008746 -0.000023821 -0.000014916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711147 RMS 0.000190822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22830 NET REACTION COORDINATE UP TO THIS POINT = 12.71782 # 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 -0.420374 0.171750 1.232970 2 6 0 0.803504 0.847412 0.663655 3 6 0 1.434025 0.054360 -0.421208 4 6 0 0.675772 -1.237815 -0.712088 5 6 0 0.461432 -1.975476 0.592891 6 6 0 -0.118065 -1.251381 1.564777 7 1 0 -0.880411 0.738627 2.061418 8 1 0 0.754678 -3.011891 0.663648 9 1 0 -0.369244 -1.618784 2.551624 10 6 0 1.241489 2.032699 1.098378 11 1 0 0.761582 2.597393 1.883701 12 1 0 2.104984 2.535122 0.685487 13 6 0 2.539275 0.393384 -1.086034 14 1 0 3.093139 1.303784 -0.894149 15 1 0 2.968795 -0.204069 -1.877959 16 1 0 1.113508 -1.851505 -1.525076 17 8 0 -0.632177 -0.897567 -1.219582 18 16 0 -1.604989 0.080757 -0.222672 19 8 0 -1.725547 1.429382 -0.759627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509476 0.000000 3 C 2.487747 1.484391 0.000000 4 C 2.640390 2.501431 1.526197 0.000000 5 C 2.407875 2.844419 2.468719 1.514284 0.000000 6 C 1.492243 2.462975 2.838676 2.411322 1.343388 7 H 1.104223 2.191151 3.462407 3.744377 3.365036 8 H 3.440995 3.859612 3.322698 2.246380 1.079424 9 H 2.224292 3.319923 3.858617 3.448045 2.157287 10 C 2.498607 1.336308 2.502006 3.780752 4.114545 11 H 2.775647 2.133706 3.497399 4.631879 4.761031 12 H 3.501815 2.131360 2.798060 4.269769 4.801598 13 C 3.766487 2.506084 1.333607 2.504654 3.570395 14 H 4.260389 2.806681 2.130115 3.512340 4.459901 15 H 4.615798 3.500557 2.131766 2.772335 3.940794 16 H 3.748756 3.488667 2.225663 1.108683 2.219539 17 O 2.683899 2.941550 2.410967 1.443624 2.375485 18 S 1.878959 2.678465 3.045607 2.679558 3.027100 19 O 2.693614 2.959817 3.462385 3.589224 4.266760 6 7 8 9 10 6 C 0.000000 7 H 2.188140 0.000000 8 H 2.161737 4.323616 0.000000 9 H 1.082564 2.461499 2.601616 0.000000 10 C 3.584843 2.665432 5.086636 4.247319 0.000000 11 H 3.960878 2.486511 5.740439 4.415998 1.079779 12 H 4.478025 3.746087 5.709042 5.182588 1.080987 13 C 4.097988 4.660461 4.223988 5.073545 3.023782 14 H 4.784037 4.984363 5.149775 5.692350 2.816041 15 H 4.741096 5.587821 4.387020 5.724084 4.104302 16 H 3.379957 4.852569 2.503151 4.344214 4.688915 17 O 2.853445 3.674739 3.152823 3.848543 4.179716 18 S 2.679647 2.484929 3.989745 3.480262 3.695631 19 O 3.895297 3.024845 5.282247 4.700559 3.552390 11 12 13 14 15 11 H 0.000000 12 H 1.801200 0.000000 13 C 4.103312 2.813173 0.000000 14 H 3.850458 2.233360 1.082780 0.000000 15 H 5.183634 3.849753 1.081010 1.804706 0.000000 16 H 5.615719 5.011199 2.695384 3.777943 2.506124 17 O 4.877261 4.785885 3.426733 4.339335 3.725775 18 S 4.046100 4.540106 4.244768 4.900926 4.872433 19 O 3.812774 4.240753 4.400971 4.822199 5.094671 16 17 18 19 16 H 0.000000 17 O 2.012646 0.000000 18 S 3.580520 1.702149 0.000000 19 O 4.405719 2.611839 1.456586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3614189 1.1196886 0.9655876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7977022978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000117 0.000213 0.000330 Rot= 1.000000 -0.000120 -0.000091 0.000038 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) = -0.323476707239E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089676 0.000274366 -0.000318571 2 6 0.000763642 0.001055266 0.000571954 3 6 0.000556941 0.000315314 -0.000093151 4 6 0.000080309 -0.000227680 -0.000159435 5 6 -0.000295848 0.000381115 0.000840487 6 6 0.000570399 -0.000686446 -0.000550547 7 1 -0.000043212 0.000059301 0.000140096 8 1 -0.000064416 0.000000964 -0.000022657 9 1 -0.000078829 -0.000169616 0.000202554 10 6 -0.000431896 -0.000951954 -0.000501608 11 1 -0.000053755 -0.000149090 0.000018627 12 1 -0.000122725 -0.000065063 0.000056250 13 6 -0.000146812 0.000163937 0.000102287 14 1 -0.000189656 -0.000272849 -0.000141747 15 1 -0.000091872 -0.000013783 0.000062798 16 1 -0.000053925 0.000085448 0.000041597 17 8 -0.000033295 0.000071254 -0.000057464 18 16 -0.000347222 0.000728136 -0.000368133 19 8 0.000071847 -0.000598621 0.000176663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055266 RMS 0.000366393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001249768 Current lowest Hessian eigenvalue = 0.0000081663 Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29391 NET REACTION COORDINATE UP TO THIS POINT = 13.01173 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.209479 0.097202 1.488578 2 6 0 0.824384 0.802049 0.699022 3 6 0 1.468741 -0.003441 -0.372127 4 6 0 0.975661 -1.399137 -0.506282 5 6 0 0.446241 -2.054384 0.590653 6 6 0 -0.170268 -1.276671 1.604923 7 1 0 -0.767413 0.702537 2.203879 8 1 0 0.363904 -3.136056 0.613526 9 1 0 -0.710915 -1.784468 2.404405 10 6 0 1.163661 2.070642 0.973598 11 1 0 0.695154 2.654900 1.751914 12 1 0 1.924546 2.616594 0.436095 13 6 0 2.452446 0.449589 -1.161980 14 1 0 2.867087 1.445400 -1.086689 15 1 0 2.911071 -0.142252 -1.941161 16 1 0 1.260160 -1.942959 -1.408528 17 8 0 -0.765969 -0.806055 -1.205509 18 16 0 -1.575708 0.126119 -0.427601 19 8 0 -1.837886 1.513817 -0.615197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479554 0.000000 3 C 2.507743 1.487068 0.000000 4 C 2.760988 2.514132 1.486302 0.000000 5 C 2.421892 2.883391 2.485724 1.383077 0.000000 6 C 1.379348 2.476099 2.866391 2.405273 1.419036 7 H 1.090585 2.192787 3.483475 3.847117 3.417026 8 H 3.398299 3.965856 3.464889 2.155250 1.085042 9 H 2.151943 3.457679 3.953744 3.386018 2.168308 10 C 2.458696 1.341577 2.491158 3.776870 4.204423 11 H 2.725716 2.135027 3.489522 4.649016 4.856732 12 H 3.465418 2.138238 2.779490 4.232558 4.901766 13 C 3.772994 2.497627 1.340440 2.455325 3.656018 14 H 4.232599 2.788423 2.136611 3.464932 4.574107 15 H 4.643090 3.495216 2.135755 2.717434 4.017676 16 H 3.836055 3.488084 2.208928 1.091206 2.161389 17 O 2.895455 2.956765 2.516475 1.968233 2.500795 18 S 2.353542 2.736165 3.047710 2.973564 3.143201 19 O 3.014030 3.053107 3.646222 4.051322 4.404925 6 7 8 9 10 6 C 0.000000 7 H 2.152346 0.000000 8 H 2.173826 4.306262 0.000000 9 H 1.090563 2.495716 2.487825 0.000000 10 C 3.658202 2.667274 5.280053 4.519194 0.000000 11 H 4.028376 2.480947 5.911076 4.702208 1.080108 12 H 4.572955 3.746374 5.963226 5.494474 1.079777 13 C 4.185016 4.664813 4.513455 5.264691 2.974806 14 H 4.886713 4.958757 5.490572 5.951628 2.745427 15 H 4.832832 5.605913 4.688000 5.890637 4.055386 16 H 3.401610 4.915199 2.513057 4.295196 4.668278 17 O 2.911162 3.728240 3.164554 3.740562 4.092354 18 S 2.841520 2.812522 3.935457 3.523985 3.639872 19 O 3.936585 3.122703 5.289514 4.611588 3.441454 11 12 13 14 15 11 H 0.000000 12 H 1.801181 0.000000 13 C 4.054905 2.743799 0.000000 14 H 3.773308 2.139848 1.081311 0.000000 15 H 5.135480 3.773037 1.080618 1.803523 0.000000 16 H 5.607846 4.963221 2.684514 3.763877 2.500350 17 O 4.781155 4.652770 3.454958 4.275777 3.808207 18 S 4.037553 4.381805 4.107307 4.681167 4.742792 19 O 3.649873 4.059215 4.454043 4.729033 5.201282 16 17 18 19 16 H 0.000000 17 O 2.332159 0.000000 18 S 3.644921 1.459372 0.000000 19 O 4.709200 2.622838 1.424653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931458 1.0958677 0.9333574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2223420917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.010717 -0.000730 -0.006128 Rot= 1.000000 0.000172 -0.000255 0.000288 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) = 0.917686465266E-02 A.U. after 19 cycles NFock= 18 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002211309 0.000033744 0.002515349 2 6 0.000185336 -0.000198685 0.000163884 3 6 0.000425562 -0.000422513 0.000264935 4 6 0.004093320 -0.001286979 0.001778667 5 6 0.000353089 -0.000391595 0.000038743 6 6 -0.000120815 -0.000060852 0.000395172 7 1 0.000140905 0.000001724 0.000143431 8 1 -0.000175024 0.000068963 -0.000054072 9 1 -0.000106643 -0.000004145 -0.000158804 10 6 -0.000130925 -0.000054653 -0.000196074 11 1 0.000015001 -0.000008608 0.000004676 12 1 -0.000054963 0.000014650 -0.000063356 13 6 -0.000225354 0.000201969 -0.000058033 14 1 -0.000114937 0.000046421 -0.000090253 15 1 0.000031507 0.000006506 0.000037958 16 1 0.000370188 -0.000110921 0.000153480 17 8 -0.004020679 0.000939835 -0.002284484 18 16 -0.002271138 0.001004519 -0.002716972 19 8 -0.000605740 0.000220621 0.000125752 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093320 RMS 0.001112146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 48 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30519 NET REACTION COORDINATE UP TO THIS POINT = 0.30519 # 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 -0.196349 0.094866 1.503703 2 6 0 0.825562 0.800856 0.699747 3 6 0 1.470644 -0.005604 -0.370423 4 6 0 0.999368 -1.408447 -0.493620 5 6 0 0.449572 -2.055737 0.588085 6 6 0 -0.171355 -1.274004 1.607520 7 1 0 -0.759253 0.703079 2.212807 8 1 0 0.350034 -3.136532 0.609832 9 1 0 -0.721980 -1.787492 2.396538 10 6 0 1.163000 2.070549 0.972405 11 1 0 0.696030 2.654548 1.751940 12 1 0 1.920976 2.617706 0.431688 13 6 0 2.451411 0.450932 -1.162563 14 1 0 2.859696 1.449536 -1.092620 15 1 0 2.913207 -0.141731 -1.939246 16 1 0 1.280676 -1.948427 -1.398658 17 8 0 -0.784738 -0.800325 -1.214216 18 16 0 -1.580042 0.127491 -0.434132 19 8 0 -1.840547 1.514866 -0.614720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479550 0.000000 3 C 2.510240 1.487203 0.000000 4 C 2.771098 2.517012 1.485007 0.000000 5 C 2.425008 2.883393 2.482815 1.375262 0.000000 6 C 1.373029 2.474457 2.866576 2.409037 1.426851 7 H 1.090694 2.193297 3.485362 3.856947 3.422286 8 H 3.396980 3.967018 3.466897 2.150703 1.085587 9 H 2.148654 3.460279 3.954592 3.385222 2.171403 10 C 2.456304 1.341763 2.491635 3.778811 4.205106 11 H 2.722119 2.135430 3.490109 4.652148 4.858197 12 H 3.463669 2.138395 2.779917 4.232666 4.902098 13 C 3.774439 2.496804 1.340826 2.452183 3.654520 14 H 4.232662 2.787663 2.137397 3.462323 4.573882 15 H 4.645343 3.494426 2.135585 2.712413 4.015012 16 H 3.844522 3.488407 2.206335 1.090783 2.156246 17 O 2.921412 2.969865 2.535807 2.017946 2.519498 18 S 2.381360 2.743361 3.054253 3.002666 3.151308 19 O 3.034387 3.057084 3.651780 4.077443 4.409148 6 7 8 9 10 6 C 0.000000 7 H 2.149617 0.000000 8 H 2.176290 4.306119 0.000000 9 H 1.090599 2.497616 2.482225 0.000000 10 C 3.656489 2.665263 5.282619 4.523912 0.000000 11 H 4.025759 2.477595 5.912760 4.707226 1.080180 12 H 4.572291 3.744571 5.967483 5.500147 1.079946 13 C 4.186606 4.665304 4.519631 5.267651 2.973424 14 H 4.888322 4.957805 5.498069 5.956590 2.743859 15 H 4.834886 5.607157 4.694304 5.892549 4.054025 16 H 3.405929 4.922852 2.512315 4.294188 4.667757 17 O 2.926227 3.742374 3.173756 3.743792 4.100843 18 S 2.849023 2.830421 3.933053 3.523651 3.643913 19 O 3.937302 3.134183 5.285232 4.606998 3.442243 11 12 13 14 15 11 H 0.000000 12 H 1.801364 0.000000 13 C 4.053592 2.741880 0.000000 14 H 3.771607 2.137600 1.081110 0.000000 15 H 5.134189 3.770987 1.080621 1.803266 0.000000 16 H 5.608516 4.960818 2.680164 3.759403 2.494302 17 O 4.788204 4.659702 3.470010 4.284689 3.825469 18 S 4.042948 4.382687 4.109482 4.678962 4.746276 19 O 3.651598 4.057127 4.455669 4.724927 5.205464 16 17 18 19 16 H 0.000000 17 O 2.370252 0.000000 18 S 3.663803 1.449787 0.000000 19 O 4.727684 2.614238 1.423125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2902826 1.0896062 0.9298562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8441292488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000045 -0.000031 -0.000020 Rot= 1.000000 0.000004 0.000032 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828642771364E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003596248 0.000111066 0.003926772 2 6 0.000476282 -0.000404116 0.000445760 3 6 0.000939993 -0.000732118 0.000581200 4 6 0.006381817 -0.001847607 0.002796811 5 6 0.000361357 -0.000629542 0.000411602 6 6 -0.000122344 -0.000411522 0.000503385 7 1 0.000277483 -0.000000801 0.000274756 8 1 -0.000226620 0.000126982 -0.000077498 9 1 -0.000136725 0.000009673 -0.000229511 10 6 -0.000209257 -0.000058306 -0.000400472 11 1 0.000026574 -0.000013403 0.000000603 12 1 -0.000110849 0.000030189 -0.000116939 13 6 -0.000395882 0.000409064 -0.000137030 14 1 -0.000212864 0.000075968 -0.000162147 15 1 0.000056460 0.000020937 0.000061039 16 1 0.000673372 -0.000218592 0.000255121 17 8 -0.006303774 0.001165959 -0.004001774 18 16 -0.003993667 0.001830043 -0.004382766 19 8 -0.001077604 0.000536127 0.000251087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381817 RMS 0.001789174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 49 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30485 NET REACTION COORDINATE UP TO THIS POINT = 0.61003 # 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 -0.182916 0.092940 1.518472 2 6 0 0.827646 0.799297 0.701244 3 6 0 1.473682 -0.008053 -0.367950 4 6 0 1.022468 -1.416838 -0.481382 5 6 0 0.452176 -2.057375 0.586793 6 6 0 -0.172381 -1.272633 1.609953 7 1 0 -0.747409 0.703081 2.224657 8 1 0 0.337485 -3.137022 0.606337 9 1 0 -0.732418 -1.790145 2.389435 10 6 0 1.162303 2.070579 0.970807 11 1 0 0.697071 2.654280 1.751684 12 1 0 1.916083 2.619464 0.425708 13 6 0 2.450206 0.452677 -1.163402 14 1 0 2.850249 1.454914 -1.100192 15 1 0 2.915859 -0.140732 -1.937210 16 1 0 1.307116 -1.955696 -1.385711 17 8 0 -0.802808 -0.796088 -1.224409 18 16 0 -1.585119 0.129380 -0.440579 19 8 0 -1.843631 1.516629 -0.614062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479201 0.000000 3 C 2.512589 1.487398 0.000000 4 C 2.780611 2.519487 1.483623 0.000000 5 C 2.428008 2.883514 2.480873 1.369861 0.000000 6 C 1.368675 2.473600 2.867191 2.412911 1.432741 7 H 1.090698 2.193363 3.487201 3.866415 3.426620 8 H 3.396390 3.967855 3.468520 2.147409 1.085897 9 H 2.146286 3.462513 3.955491 3.385347 2.173521 10 C 2.453692 1.341945 2.491975 3.780275 4.206157 11 H 2.718313 2.135751 3.490557 4.654725 4.859695 12 H 3.461683 2.138603 2.780190 4.232386 4.903243 13 C 3.775604 2.495947 1.341124 2.449219 3.654541 14 H 4.232311 2.786742 2.138080 3.459866 4.575243 15 H 4.647445 3.493670 2.135428 2.707916 4.014206 16 H 3.853749 3.489306 2.203836 1.090506 2.152216 17 O 2.949242 2.985259 2.556742 2.066168 2.538952 18 S 2.409436 2.752087 3.062749 3.031826 3.160374 19 O 3.054924 3.062730 3.659206 4.103335 4.414327 6 7 8 9 10 6 C 0.000000 7 H 2.147549 0.000000 8 H 2.177879 4.306083 0.000000 9 H 1.090437 2.498711 2.477541 0.000000 10 C 3.656085 2.662553 5.285099 4.528539 0.000000 11 H 4.024510 2.473338 5.914415 4.712014 1.080239 12 H 4.573022 3.742049 5.971744 5.505945 1.080088 13 C 4.188812 4.665446 4.525649 5.270863 2.971724 14 H 4.890878 4.956109 5.505643 5.961830 2.741758 15 H 4.837436 5.608270 4.700574 5.894943 4.052335 16 H 3.410203 4.932030 2.510771 4.294047 4.667444 17 O 2.942471 3.761201 3.183060 3.748730 4.110767 18 S 2.857648 2.852082 3.932153 3.524296 3.648094 19 O 3.939454 3.149902 5.282339 4.603319 3.443008 11 12 13 14 15 11 H 0.000000 12 H 1.801503 0.000000 13 C 4.051945 2.739621 0.000000 14 H 3.769330 2.134763 1.080976 0.000000 15 H 5.132548 3.768503 1.080623 1.803051 0.000000 16 H 5.609570 4.958242 2.675133 3.754337 2.487227 17 O 4.797062 4.667038 3.485001 4.292699 3.842663 18 S 4.048398 4.382851 4.112279 4.675962 4.750965 19 O 3.653240 4.053741 4.457667 4.719389 5.210596 16 17 18 19 16 H 0.000000 17 O 2.412983 0.000000 18 S 3.688610 1.443223 0.000000 19 O 4.751809 2.608543 1.421754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868691 1.0828849 0.9259123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4180455697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000048 -0.000031 0.000020 Rot= 1.000000 0.000018 0.000022 -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) = 0.708969914137E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004310409 -0.000378241 0.004552781 2 6 0.000829971 -0.000568260 0.000704183 3 6 0.001344174 -0.000857630 0.000908662 4 6 0.007155279 -0.002294310 0.003724230 5 6 0.000479240 -0.000542336 0.000253628 6 6 -0.000176627 -0.000203521 0.000509361 7 1 0.000340610 0.000000063 0.000346873 8 1 -0.000193913 0.000092018 -0.000070519 9 1 -0.000144693 0.000001854 -0.000181227 10 6 -0.000236743 0.000000812 -0.000599598 11 1 0.000028961 -0.000007281 -0.000012807 12 1 -0.000148449 0.000037707 -0.000146583 13 6 -0.000475077 0.000632266 -0.000261498 14 1 -0.000268750 0.000077058 -0.000194487 15 1 0.000065203 0.000041490 0.000058417 16 1 0.000770818 -0.000256737 0.000304415 17 8 -0.007528271 0.001382962 -0.004723329 18 16 -0.004753214 0.001978973 -0.005516654 19 8 -0.001398930 0.000863113 0.000344154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528271 RMS 0.002130041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 50 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30486 NET REACTION COORDINATE UP TO THIS POINT = 0.91489 # 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 -0.169322 0.090800 1.532886 2 6 0 0.830527 0.797413 0.703423 3 6 0 1.477608 -0.010704 -0.364806 4 6 0 1.044727 -1.424728 -0.469051 5 6 0 0.454573 -2.059021 0.586121 6 6 0 -0.173244 -1.271790 1.612302 7 1 0 -0.734421 0.702649 2.237192 8 1 0 0.328088 -3.137572 0.603881 9 1 0 -0.740769 -1.792327 2.384037 10 6 0 1.161582 2.070703 0.968905 11 1 0 0.697842 2.654288 1.750837 12 1 0 1.910865 2.621397 0.419261 13 6 0 2.448901 0.454699 -1.164415 14 1 0 2.840603 1.460426 -1.107775 15 1 0 2.918143 -0.139115 -1.935744 16 1 0 1.334194 -1.963298 -1.371970 17 8 0 -0.820823 -0.792388 -1.235168 18 16 0 -1.590567 0.131456 -0.447342 19 8 0 -1.847024 1.518806 -0.613229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478854 0.000000 3 C 2.514740 1.487576 0.000000 4 C 2.788995 2.521605 1.482470 0.000000 5 C 2.430502 2.883455 2.479206 1.365282 0.000000 6 C 1.364908 2.472897 2.867858 2.416376 1.437684 7 H 1.090753 2.193283 3.488888 3.874901 3.430242 8 H 3.396006 3.968181 3.469446 2.144432 1.086088 9 H 2.144102 3.464128 3.956199 3.385740 2.175425 10 C 2.451408 1.342143 2.492171 3.781457 4.207256 11 H 2.714950 2.136040 3.490869 4.656888 4.861175 12 H 3.459951 2.138878 2.780366 4.232071 4.904584 13 C 3.776632 2.495076 1.341411 2.446933 3.655202 14 H 4.231857 2.785755 2.138687 3.457926 4.576999 15 H 4.649376 3.492911 2.135293 2.704381 4.014351 16 H 3.862392 3.490339 2.201720 1.090464 2.148724 17 O 2.977683 3.002092 2.579019 2.113543 2.558922 18 S 2.437805 2.762146 3.072575 3.060548 3.169989 19 O 3.075662 3.069733 3.668010 4.128851 4.420027 6 7 8 9 10 6 C 0.000000 7 H 2.145651 0.000000 8 H 2.179309 4.306266 0.000000 9 H 1.090238 2.499301 2.474085 0.000000 10 C 3.656225 2.659879 5.287163 4.532609 0.000000 11 H 4.023938 2.469173 5.915900 4.716241 1.080298 12 H 4.574250 3.739520 5.975366 5.511122 1.080183 13 C 4.191249 4.665399 4.530908 5.273957 2.969800 14 H 4.893577 4.954173 5.512176 5.966521 2.739370 15 H 4.840275 5.609206 4.706254 5.897564 4.050406 16 H 3.414152 4.940900 2.509015 4.294449 4.667190 17 O 2.959268 3.781519 3.194054 3.755653 4.121306 18 S 2.867061 2.875060 3.933555 3.527011 3.652501 19 O 3.942329 3.166844 5.281509 4.601197 3.443756 11 12 13 14 15 11 H 0.000000 12 H 1.801555 0.000000 13 C 4.050073 2.737169 0.000000 14 H 3.766748 2.131691 1.080798 0.000000 15 H 5.130664 3.765779 1.080626 1.802797 0.000000 16 H 5.610613 4.955855 2.670648 3.749794 2.480802 17 O 4.806469 4.674739 3.500189 4.300864 3.859720 18 S 4.053824 4.383016 4.115334 4.673071 4.755734 19 O 3.654377 4.050121 4.459944 4.714004 5.215800 16 17 18 19 16 H 0.000000 17 O 2.456388 0.000000 18 S 3.714453 1.437590 0.000000 19 O 4.777122 2.604135 1.420574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2833019 1.0758955 0.9217171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9745963005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000110 -0.000025 0.000049 Rot= 1.000000 0.000029 0.000010 -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) = 0.575265766207E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004554753 -0.000429015 0.004645392 2 6 0.001163705 -0.000681849 0.000961058 3 6 0.001713767 -0.000932063 0.001173734 4 6 0.007240091 -0.002225816 0.003829984 5 6 0.000478903 -0.000555123 0.000507403 6 6 -0.000069326 -0.000376434 0.000524576 7 1 0.000436643 -0.000015616 0.000420141 8 1 -0.000217156 0.000016200 -0.000060256 9 1 -0.000190153 -0.000035782 -0.000152039 10 6 -0.000253186 0.000018411 -0.000729442 11 1 0.000022711 -0.000000509 -0.000032626 12 1 -0.000182520 0.000045599 -0.000188289 13 6 -0.000536771 0.000727679 -0.000322215 14 1 -0.000321484 0.000111582 -0.000228661 15 1 0.000064109 0.000060930 0.000045552 16 1 0.000898465 -0.000274937 0.000423455 17 8 -0.007820320 0.001132174 -0.005271590 18 16 -0.005359798 0.002324905 -0.005992144 19 8 -0.001622432 0.001089665 0.000445966 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820320 RMS 0.002260607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 51 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.21993 # 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 -0.155725 0.088717 1.546681 2 6 0 0.834310 0.795218 0.706336 3 6 0 1.482497 -0.013492 -0.360967 4 6 0 1.065828 -1.431773 -0.457057 5 6 0 0.456462 -2.060794 0.586351 6 6 0 -0.173989 -1.271836 1.614464 7 1 0 -0.717854 0.701593 2.252469 8 1 0 0.318463 -3.138365 0.601342 9 1 0 -0.749661 -1.794612 2.378607 10 6 0 1.160830 2.070949 0.966619 11 1 0 0.698553 2.654585 1.749417 12 1 0 1.904327 2.623841 0.411130 13 6 0 2.447412 0.457035 -1.165688 14 1 0 2.828780 1.467141 -1.116940 15 1 0 2.920616 -0.136864 -1.934509 16 1 0 1.366483 -1.972370 -1.355117 17 8 0 -0.838099 -0.789751 -1.246611 18 16 0 -1.596396 0.133860 -0.454123 19 8 0 -1.850767 1.521472 -0.612189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478341 0.000000 3 C 2.516613 1.487714 0.000000 4 C 2.796256 2.523206 1.481340 0.000000 5 C 2.432572 2.883396 2.478227 1.362239 0.000000 6 C 1.362363 2.472666 2.868746 2.419488 1.441159 7 H 1.090753 2.192831 3.490407 3.882564 3.433039 8 H 3.395965 3.968651 3.470713 2.142713 1.086474 9 H 2.142846 3.465930 3.957295 3.386538 2.176641 10 C 2.449293 1.342331 2.492157 3.782187 4.208568 11 H 2.711931 2.136281 3.490977 4.658513 4.862729 12 H 3.458344 2.139146 2.780215 4.231411 4.906407 13 C 3.777423 2.494181 1.341653 2.445103 3.656909 14 H 4.231100 2.784552 2.139216 3.456465 4.579894 15 H 4.651177 3.492207 2.135285 2.701831 4.016005 16 H 3.871127 3.491752 2.199772 1.090481 2.145986 17 O 3.006629 3.020444 2.602329 2.158825 2.578990 18 S 2.465925 2.773516 3.083825 3.088470 3.180145 19 O 3.096235 3.078245 3.678298 4.153582 4.426335 6 7 8 9 10 6 C 0.000000 7 H 2.144123 0.000000 8 H 2.180104 4.306443 0.000000 9 H 1.090233 2.499592 2.470877 0.000000 10 C 3.657275 2.656690 5.289609 4.537207 0.000000 11 H 4.024466 2.464436 5.917839 4.721076 1.080326 12 H 4.576430 3.736495 5.979478 5.517005 1.080298 13 C 4.194041 4.665031 4.536708 5.277615 2.967616 14 H 4.896855 4.951525 5.519499 5.971861 2.736395 15 H 4.843547 5.610014 4.712828 5.901019 4.048188 16 H 3.417925 4.950678 2.507114 4.295388 4.667030 17 O 2.976440 3.805539 3.204458 3.762947 4.132519 18 S 2.877199 2.901689 3.935498 3.529918 3.656927 19 O 3.946155 3.187782 5.281316 4.599315 3.444456 11 12 13 14 15 11 H 0.000000 12 H 1.801624 0.000000 13 C 4.047910 2.734291 0.000000 14 H 3.763495 2.127808 1.080802 0.000000 15 H 5.128456 3.762494 1.080612 1.802688 0.000000 16 H 5.611860 4.953187 2.665764 3.745033 2.473885 17 O 4.816735 4.682053 3.515054 4.307712 3.876520 18 S 4.059117 4.382206 4.118634 4.668956 4.761116 19 O 3.655155 4.045137 4.462480 4.707004 5.221561 16 17 18 19 16 H 0.000000 17 O 2.504105 0.000000 18 S 3.745216 1.433914 0.000000 19 O 4.807242 2.601873 1.419562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794697 1.0687476 0.9172711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5075133747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000159 -0.000026 0.000068 Rot= 1.000000 0.000040 0.000003 -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) = 0.437619855484E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004606607 -0.000906266 0.004583148 2 6 0.001438529 -0.000735408 0.001134593 3 6 0.001925307 -0.000916790 0.001355799 4 6 0.006935313 -0.002388811 0.004222372 5 6 0.000555269 -0.000496908 0.000169471 6 6 -0.000213345 -0.000085737 0.000559076 7 1 0.000412492 -0.000026551 0.000395362 8 1 -0.000112149 0.000053626 -0.000047022 9 1 -0.000116558 0.000005732 -0.000116930 10 6 -0.000261296 0.000078928 -0.000869374 11 1 0.000014132 0.000013856 -0.000047348 12 1 -0.000193287 0.000034183 -0.000179779 13 6 -0.000580221 0.000883480 -0.000420694 14 1 -0.000328936 0.000054411 -0.000214082 15 1 0.000049852 0.000076626 0.000026408 16 1 0.000784633 -0.000220832 0.000446009 17 8 -0.007886390 0.001209588 -0.005129010 18 16 -0.005298944 0.002142302 -0.006376216 19 8 -0.001731008 0.001224572 0.000508217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886390 RMS 0.002284795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 52 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52498 # 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 -0.142015 0.086113 1.560313 2 6 0 0.838710 0.792818 0.709764 3 6 0 1.487945 -0.016400 -0.356643 4 6 0 1.086415 -1.438784 -0.444602 5 6 0 0.458693 -2.062508 0.586589 6 6 0 -0.174543 -1.271746 1.616783 7 1 0 -0.703476 0.700368 2.265577 8 1 0 0.313400 -3.139115 0.600322 9 1 0 -0.755295 -1.796198 2.375485 10 6 0 1.160046 2.071264 0.964175 11 1 0 0.698517 2.655314 1.747187 12 1 0 1.898717 2.625866 0.403965 13 6 0 2.445876 0.459455 -1.167030 14 1 0 2.818993 1.472573 -1.124270 15 1 0 2.921705 -0.134089 -1.934489 16 1 0 1.393400 -1.979902 -1.340150 17 8 0 -0.855916 -0.786856 -1.257975 18 16 0 -1.602343 0.136228 -0.461503 19 8 0 -1.854723 1.524214 -0.610996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478068 0.000000 3 C 2.518333 1.487806 0.000000 4 C 2.802505 2.524672 1.480587 0.000000 5 C 2.434247 2.883135 2.477015 1.358831 0.000000 6 C 1.359422 2.472203 2.869525 2.422235 1.444850 7 H 1.090846 2.192587 3.491722 3.889055 3.435567 8 H 3.395744 3.968378 3.470833 2.140220 1.086454 9 H 2.140961 3.466768 3.957819 3.387112 2.178265 10 C 2.447767 1.342537 2.492072 3.782923 4.209814 11 H 2.709651 2.136537 3.491039 4.660047 4.864395 12 H 3.457176 2.139437 2.780077 4.230990 4.907939 13 C 3.778222 2.493286 1.341937 2.444043 3.658466 14 H 4.230463 2.783392 2.139621 3.455398 4.582014 15 H 4.652796 3.491433 2.135209 2.700053 4.017594 16 H 3.877964 3.492536 2.198082 1.090438 2.143088 17 O 3.035535 3.039593 2.626726 2.204367 2.599596 18 S 2.494556 2.785986 3.095831 3.116146 3.190737 19 O 3.117063 3.087706 3.689393 4.178198 4.432909 6 7 8 9 10 6 C 0.000000 7 H 2.142414 0.000000 8 H 2.181364 4.306825 0.000000 9 H 1.089932 2.499521 2.469158 0.000000 10 C 3.658242 2.654376 5.291242 4.540659 0.000000 11 H 4.025052 2.460920 5.919376 4.724858 1.080384 12 H 4.578287 3.734240 5.982205 5.521351 1.080302 13 C 4.196816 4.664681 4.541001 5.280613 2.965354 14 H 4.899583 4.949257 5.524480 5.975674 2.733521 15 H 4.846911 5.610599 4.717913 5.904135 4.045897 16 H 3.421021 4.958025 2.505116 4.296113 4.666510 17 O 2.993930 3.827596 3.217714 3.772390 4.143779 18 S 2.887953 2.926292 3.940230 3.535571 3.661654 19 O 3.950113 3.206051 5.283435 4.599233 3.445179 11 12 13 14 15 11 H 0.000000 12 H 1.801552 0.000000 13 C 4.045704 2.731437 0.000000 14 H 3.760393 2.124263 1.080488 0.000000 15 H 5.126214 3.759285 1.080602 1.802323 0.000000 16 H 5.612463 4.950796 2.662356 3.741458 2.469004 17 O 4.826572 4.690066 3.530353 4.316000 3.892840 18 S 4.064242 4.382322 4.121931 4.666186 4.765477 19 O 3.655058 4.041298 4.465203 4.702099 5.226459 16 17 18 19 16 H 0.000000 17 O 2.547456 0.000000 18 S 3.771538 1.429547 0.000000 19 O 4.833301 2.599470 1.418644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2757748 1.0614248 0.9127035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0457945763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000170 -0.000013 0.000076 Rot= 1.000000 0.000044 -0.000008 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302477068300E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004319759 -0.000362577 0.004104601 2 6 0.001658840 -0.000765478 0.001353187 3 6 0.002218808 -0.000932168 0.001493185 4 6 0.006356800 -0.001685028 0.003439114 5 6 0.000362206 -0.000553945 0.001020921 6 6 0.000157561 -0.000780946 0.000454397 7 1 0.000549436 -0.000046844 0.000487285 8 1 -0.000218658 -0.000081408 -0.000037760 9 1 -0.000223938 -0.000077856 -0.000101764 10 6 -0.000268714 0.000016165 -0.000863200 11 1 -0.000000433 0.000015562 -0.000071754 12 1 -0.000214062 0.000053341 -0.000241639 13 6 -0.000639211 0.000734946 -0.000362592 14 1 -0.000364426 0.000172179 -0.000253334 15 1 0.000040960 0.000083802 0.000002936 16 1 0.001005360 -0.000290463 0.000533308 17 8 -0.007221044 0.000489222 -0.005506480 18 16 -0.005704207 0.002724352 -0.006049800 19 8 -0.001815036 0.001287143 0.000599390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007221044 RMS 0.002196852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 53 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.83007 # 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 -0.128923 0.084134 1.572415 2 6 0 0.844149 0.790140 0.714028 3 6 0 1.494531 -0.019308 -0.351591 4 6 0 1.104736 -1.444057 -0.433513 5 6 0 0.459487 -2.064460 0.588394 6 6 0 -0.175147 -1.273435 1.618356 7 1 0 -0.679438 0.697946 2.286629 8 1 0 0.302728 -3.140323 0.597296 9 1 0 -0.765770 -1.798678 2.369476 10 6 0 1.159200 2.071701 0.961210 11 1 0 0.698929 2.656309 1.744469 12 1 0 1.889310 2.629243 0.392234 13 6 0 2.443931 0.462218 -1.168804 14 1 0 2.802323 1.481718 -1.136837 15 1 0 2.924326 -0.130622 -1.933904 16 1 0 1.436492 -1.992000 -1.316830 17 8 0 -0.871274 -0.786175 -1.270172 18 16 0 -1.608574 0.139202 -0.468084 19 8 0 -1.858994 1.527629 -0.609572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477207 0.000000 3 C 2.519544 1.487866 0.000000 4 C 2.807317 2.525152 1.479379 0.000000 5 C 2.435360 2.883138 2.477405 1.358506 0.000000 6 C 1.359133 2.472876 2.870776 2.424331 1.445442 7 H 1.090841 2.191550 3.492964 3.894949 3.436865 8 H 3.396219 3.969294 3.472969 2.140818 1.087260 9 H 2.141463 3.469052 3.959713 3.388407 2.178107 10 C 2.446069 1.342667 2.491628 3.782694 4.211462 11 H 2.707586 2.136700 3.490756 4.660610 4.866159 12 H 3.455961 2.139676 2.779199 4.229561 4.910572 13 C 3.778466 2.492367 1.342037 2.442945 3.661947 14 H 4.229124 2.781803 2.140096 3.454942 4.587012 15 H 4.654323 3.490915 2.135514 2.699480 4.022082 16 H 3.886977 3.495076 2.196946 1.091124 2.142350 17 O 3.064118 3.060145 2.651209 2.244420 2.619007 18 S 2.521119 2.799457 3.109334 3.141648 3.201429 19 O 3.136541 3.098836 3.702121 4.200667 4.439997 6 7 8 9 10 6 C 0.000000 7 H 2.141785 0.000000 8 H 2.180871 4.307065 0.000000 9 H 1.090366 2.499490 2.466237 0.000000 10 C 3.660909 2.650383 5.294447 4.546268 0.000000 11 H 4.027754 2.455406 5.922324 4.731055 1.080329 12 H 4.582167 3.730564 5.987252 5.528600 1.080577 13 C 4.200038 4.663799 4.547764 5.285193 2.962757 14 H 4.903803 4.945410 5.533394 5.982184 2.729421 15 H 4.850908 5.611287 4.726314 5.909171 4.043215 16 H 3.424768 4.969697 2.503586 4.298394 4.666907 17 O 3.010915 3.858788 3.226101 3.779329 4.155640 18 S 2.898878 2.960394 3.942511 3.538000 3.665789 19 O 3.955372 3.235383 5.283876 4.597193 3.445703 11 12 13 14 15 11 H 0.000000 12 H 1.801743 0.000000 13 C 4.043047 2.727718 0.000000 14 H 3.755777 2.118600 1.081133 0.000000 15 H 5.123457 3.754868 1.080563 1.802732 0.000000 16 H 5.614475 4.947912 2.657072 3.736925 2.461535 17 O 4.837798 4.695689 3.543916 4.319309 3.908563 18 S 4.068881 4.379000 4.125306 4.658926 4.771647 19 O 3.654914 4.033231 4.467998 4.691267 5.232953 16 17 18 19 16 H 0.000000 17 O 2.604222 0.000000 18 S 3.812456 1.429433 0.000000 19 O 4.873215 2.601090 1.417906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716539 1.0543220 0.9079908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5530962340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000241 -0.000030 0.000095 Rot= 1.000000 0.000062 -0.000012 -0.000076 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) = 0.175597571882E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004405293 -0.002033739 0.004355263 2 6 0.001736575 -0.000719832 0.001244580 3 6 0.001965745 -0.000800417 0.001486083 4 6 0.006157329 -0.002989680 0.004910576 5 6 0.000931985 -0.000361096 -0.001089343 6 6 -0.000681123 0.000989683 0.000745884 7 1 0.000230381 -0.000071950 0.000172581 8 1 0.000138518 0.000185983 -0.000020774 9 1 0.000088603 0.000125194 -0.000066084 10 6 -0.000270896 0.000231194 -0.001081124 11 1 -0.000006299 0.000042737 -0.000059620 12 1 -0.000181698 -0.000030244 -0.000078904 13 6 -0.000611658 0.001193626 -0.000624125 14 1 -0.000284091 -0.000204786 -0.000119387 15 1 0.000001352 0.000091620 -0.000006079 16 1 0.000221202 0.000079404 0.000547365 17 8 -0.007715467 0.001790019 -0.004023469 18 16 -0.004389319 0.001228300 -0.006844947 19 8 -0.001736432 0.001253986 0.000551524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715467 RMS 0.002236452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 54 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30464 NET REACTION COORDINATE UP TO THIS POINT = 2.13472 # 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 -0.115270 0.080489 1.585912 2 6 0 0.849094 0.787607 0.717914 3 6 0 1.500241 -0.022291 -0.346892 4 6 0 1.124781 -1.451489 -0.420131 5 6 0 0.462658 -2.066026 0.587886 6 6 0 -0.175579 -1.272433 1.621051 7 1 0 -0.670761 0.696568 2.294352 8 1 0 0.304623 -3.140909 0.598558 9 1 0 -0.766405 -1.799184 2.369654 10 6 0 1.158299 2.072096 0.958677 11 1 0 0.697443 2.657796 1.740940 12 1 0 1.885835 2.630153 0.387473 13 6 0 2.442246 0.464561 -1.170237 14 1 0 2.796849 1.484111 -1.140388 15 1 0 2.922578 -0.127281 -1.936098 16 1 0 1.451087 -1.995719 -1.306155 17 8 0 -0.890031 -0.781987 -1.280395 18 16 0 -1.614264 0.141227 -0.476485 19 8 0 -1.863032 1.530087 -0.608194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477645 0.000000 3 C 2.521145 1.487864 0.000000 4 C 2.812275 2.526796 1.479507 0.000000 5 C 2.436716 2.882613 2.475326 1.353573 0.000000 6 C 1.354722 2.471715 2.871242 2.426813 1.450712 7 H 1.090876 2.191667 3.493734 3.899556 3.439272 8 H 3.395377 3.967862 3.471189 2.136475 1.086491 9 H 2.138083 3.468367 3.959123 3.388271 2.180940 10 C 2.445792 1.342940 2.491564 3.783898 4.212536 11 H 2.706852 2.137098 3.490901 4.662517 4.868177 12 H 3.455642 2.139860 2.779106 4.229802 4.911180 13 C 3.779518 2.491506 1.342496 2.443280 3.662463 14 H 4.228865 2.780675 2.140111 3.454320 4.586812 15 H 4.655775 3.490005 2.135332 2.698844 4.022491 16 H 3.889495 3.493731 2.194771 1.089817 2.137598 17 O 3.091897 3.079191 2.676184 2.290797 2.639885 18 S 2.550324 2.812921 3.121485 3.168957 3.212235 19 O 3.157548 3.108934 3.713457 4.225185 4.446512 6 7 8 9 10 6 C 0.000000 7 H 2.139043 0.000000 8 H 2.183411 4.307356 0.000000 9 H 1.089471 2.498718 2.466598 0.000000 10 C 3.661126 2.649824 5.294702 4.547763 0.000000 11 H 4.027809 2.454519 5.923201 4.733159 1.080447 12 H 4.582720 3.729762 5.987482 5.530140 1.080283 13 C 4.202552 4.663476 4.549448 5.286852 2.960568 14 H 4.905039 4.943883 5.534070 5.983076 2.727022 15 H 4.854200 5.611374 4.728649 5.911291 4.040998 16 H 3.426035 4.971348 2.500754 4.297379 4.665009 17 O 3.028096 3.874664 3.243790 3.791151 4.165920 18 S 2.909967 2.979286 3.950982 3.547473 3.670838 19 O 3.958681 3.246698 5.288968 4.599371 3.446346 11 12 13 14 15 11 H 0.000000 12 H 1.801364 0.000000 13 C 4.040985 2.725039 0.000000 14 H 3.753277 2.116061 1.079868 0.000000 15 H 5.121375 3.751967 1.080527 1.801539 0.000000 16 H 5.613196 4.945308 2.655908 3.734672 2.460321 17 O 4.845683 4.704244 3.559506 4.329883 3.923592 18 S 4.073583 4.380852 4.128087 4.658543 4.773416 19 O 3.653244 4.031811 4.470644 4.690398 5.235672 16 17 18 19 16 H 0.000000 17 O 2.637166 0.000000 18 S 3.827697 1.422360 0.000000 19 O 4.888952 2.596974 1.417098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2685395 1.0470282 0.9034693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1356824516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000128 0.000010 0.000063 Rot= 1.000000 0.000044 -0.000022 -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) = 0.567821406435E-03 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003682919 0.000928437 0.003018595 2 6 0.001904142 -0.000726079 0.001687323 3 6 0.002675255 -0.000892564 0.001601539 4 6 0.005265930 -0.000089328 0.001903522 5 6 -0.000341489 -0.000657255 0.002890051 6 6 0.000828032 -0.002413400 -0.000002100 7 1 0.000652288 -0.000019238 0.000613708 8 1 -0.000346082 -0.000265107 -0.000016754 9 1 -0.000344452 -0.000190010 -0.000067463 10 6 -0.000331594 -0.000158385 -0.000826806 11 1 -0.000024091 0.000003966 -0.000093229 12 1 -0.000201116 0.000085184 -0.000307666 13 6 -0.000855216 0.000330917 -0.000214873 14 1 -0.000345611 0.000404372 -0.000272701 15 1 0.000022007 0.000060286 -0.000035565 16 1 0.001326935 -0.000516279 0.000336203 17 8 -0.005424758 -0.001143706 -0.006168526 18 16 -0.006299778 0.003997650 -0.004779010 19 8 -0.001843321 0.001260538 0.000733750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299778 RMS 0.002078126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 55 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43940 # 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 -0.104388 0.079519 1.594706 2 6 0 0.855476 0.784625 0.723176 3 6 0 1.507890 -0.025085 -0.341136 4 6 0 1.138637 -1.453946 -0.411805 5 6 0 0.461296 -2.068194 0.591895 6 6 0 -0.176251 -1.276756 1.621121 7 1 0 -0.635226 0.692215 2.325307 8 1 0 0.294050 -3.142982 0.595895 9 1 0 -0.778902 -1.802268 2.362753 10 6 0 1.157229 2.072395 0.955245 11 1 0 0.695969 2.660295 1.735123 12 1 0 1.872178 2.634255 0.370452 13 6 0 2.439640 0.467260 -1.172325 14 1 0 2.773140 1.496551 -1.157124 15 1 0 2.923533 -0.121224 -1.938166 16 1 0 1.513498 -2.013826 -1.272679 17 8 0 -0.900836 -0.784316 -1.293226 18 16 0 -1.620320 0.145130 -0.481221 19 8 0 -1.867254 1.534300 -0.606760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475832 0.000000 3 C 2.521482 1.487964 0.000000 4 C 2.814732 2.525780 1.477493 0.000000 5 C 2.436863 2.882914 2.477943 1.357757 0.000000 6 C 1.358434 2.473876 2.872885 2.427574 1.446426 7 H 1.091313 2.190332 3.495338 3.904406 3.439032 8 H 3.397189 3.969572 3.474581 2.140474 1.087730 9 H 2.141491 3.471515 3.962172 3.390642 2.178243 10 C 2.443797 1.342856 2.490580 3.782096 4.214359 11 H 2.705678 2.137198 3.490177 4.661784 4.870385 12 H 3.454315 2.139913 2.776897 4.226511 4.914535 13 C 3.778741 2.490627 1.342176 2.441727 3.668085 14 H 4.226194 2.778453 2.140577 3.454350 4.594681 15 H 4.657231 3.490010 2.136304 2.700330 4.031689 16 H 3.901480 3.499680 2.196108 1.093201 2.141663 17 O 3.117802 3.100336 2.699049 2.320508 2.656582 18 S 2.571347 2.826498 3.135967 3.189625 3.222345 19 O 3.173411 3.121538 3.727444 4.242995 4.453862 6 7 8 9 10 6 C 0.000000 7 H 2.140884 0.000000 8 H 2.180613 4.308499 0.000000 9 H 1.090581 2.498898 2.463844 0.000000 10 C 3.665839 2.644780 5.298525 4.554414 0.000000 11 H 4.034122 2.448211 5.927681 4.741690 1.080091 12 H 4.588708 3.725594 5.993145 5.538973 1.081121 13 C 4.205689 4.662493 4.556754 5.292121 2.957632 14 H 4.910070 4.938749 5.544748 5.990721 2.721188 15 H 4.859264 5.612812 4.739902 5.918770 4.037775 16 H 3.431123 4.988504 2.500723 4.303047 4.667737 17 O 3.043179 3.917202 3.249590 3.797008 4.177565 18 S 2.920092 3.024287 3.954324 3.548031 3.673222 19 O 3.965474 3.289988 5.290992 4.597304 3.446288 11 12 13 14 15 11 H 0.000000 12 H 1.801796 0.000000 13 C 4.037703 2.719934 0.000000 14 H 3.746202 2.107034 1.082078 0.000000 15 H 5.117807 3.745362 1.080268 1.802731 0.000000 16 H 5.618063 4.942994 2.650207 3.731326 2.452145 17 O 4.856545 4.705747 3.569291 4.326543 3.934646 18 S 4.074731 4.372485 4.130940 4.646038 4.779146 19 O 3.649986 4.018481 4.473006 4.673070 5.240711 16 17 18 19 16 H 0.000000 17 O 2.709451 0.000000 18 S 3.886940 1.428593 0.000000 19 O 4.945921 2.604070 1.416521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642221 1.0408144 0.8990015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6367688136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000390 -0.000055 0.000146 Rot= 1.000000 0.000100 -0.000036 -0.000127 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) = -0.366013430266E-03 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004204437 -0.004153328 0.004630117 2 6 0.001754766 -0.000672145 0.001047209 3 6 0.001491301 -0.000685331 0.001429859 4 6 0.005734986 -0.004806234 0.006329568 5 6 0.002343776 0.000060632 -0.003781547 6 6 -0.001471508 0.003566937 0.001307707 7 1 -0.000136006 -0.000206004 -0.000444823 8 1 0.000271878 0.000259509 -0.000044938 9 1 0.000281142 0.000270145 -0.000047268 10 6 -0.000370339 0.000636285 -0.001565114 11 1 0.000025107 0.000043830 0.000098408 12 1 -0.000099554 -0.000178385 0.000232289 13 6 -0.000701497 0.001941699 -0.001104577 14 1 -0.000123311 -0.000716156 0.000098023 15 1 0.000054899 -0.000057418 0.000036700 16 1 -0.001045069 0.000866677 0.000884868 17 8 -0.008121638 0.003538083 -0.001855623 18 16 -0.002510701 -0.000947929 -0.007714910 19 8 -0.001582667 0.001239132 0.000464052 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121638 RMS 0.002524928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0096663782 Current lowest Hessian eigenvalue = 0.0000694673 Pt 56 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30296 NET REACTION COORDINATE UP TO THIS POINT = 2.74237 # 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 -0.090953 0.075079 1.607866 2 6 0 0.860645 0.782172 0.727134 3 6 0 1.513588 -0.027958 -0.336393 4 6 0 1.158170 -1.461667 -0.397725 5 6 0 0.464929 -2.069719 0.590655 6 6 0 -0.177118 -1.275022 1.623735 7 1 0 -0.628917 0.690483 2.329991 8 1 0 0.292322 -3.143627 0.595403 9 1 0 -0.781505 -1.802673 2.361473 10 6 0 1.155936 2.073075 0.952268 11 1 0 0.695406 2.660982 1.733076 12 1 0 1.869153 2.634984 0.366698 13 6 0 2.437261 0.469900 -1.174414 14 1 0 2.767648 1.498229 -1.161022 15 1 0 2.922769 -0.119796 -1.938743 16 1 0 1.521720 -2.014692 -1.263185 17 8 0 -0.919053 -0.779286 -1.301742 18 16 0 -1.625412 0.146736 -0.489926 19 8 0 -1.871088 1.536473 -0.605171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476891 0.000000 3 C 2.522957 1.487863 0.000000 4 C 2.818562 2.527577 1.478380 0.000000 5 C 2.438008 2.882447 2.475458 1.351742 0.000000 6 C 1.352941 2.472427 2.873284 2.429842 1.452936 7 H 1.090684 2.190057 3.495152 3.907155 3.441003 8 H 3.395887 3.968910 3.473778 2.136583 1.087702 9 H 2.137929 3.471188 3.961761 3.389956 2.181905 10 C 2.444694 1.343247 2.490563 3.783766 4.215566 11 H 2.705721 2.137556 3.490347 4.663764 4.872142 12 H 3.454797 2.140073 2.777052 4.227574 4.914898 13 C 3.780057 2.489803 1.342875 2.443414 3.668137 14 H 4.226547 2.777505 2.140543 3.454566 4.593597 15 H 4.658211 3.488954 2.135825 2.699845 4.030016 16 H 3.900101 3.495832 2.192287 1.089507 2.134610 17 O 3.143487 3.117983 2.722891 2.365956 2.676152 18 S 2.600082 2.839981 3.147604 3.216176 3.232623 19 O 3.194070 3.131513 3.738411 4.267116 4.459999 6 7 8 9 10 6 C 0.000000 7 H 2.136850 0.000000 8 H 2.183924 4.307885 0.000000 9 H 1.089935 2.498019 2.463791 0.000000 10 C 3.665741 2.644879 5.299733 4.556420 0.000000 11 H 4.033036 2.448061 5.928765 4.743455 1.080455 12 H 4.588628 3.725044 5.994251 5.540570 1.080422 13 C 4.208250 4.661648 4.559671 5.294105 2.955460 14 H 4.910951 4.937234 5.546088 5.991696 2.719202 15 H 4.861594 5.611872 4.741803 5.919931 4.035880 16 H 3.430375 4.985391 2.498052 4.299761 4.663890 17 O 3.058536 3.928598 3.264460 3.805968 4.185942 18 S 2.930276 3.039835 3.960068 3.555679 3.677853 19 O 3.967627 3.297555 5.293870 4.597615 3.446221 11 12 13 14 15 11 H 0.000000 12 H 1.801485 0.000000 13 C 4.035889 2.717602 0.000000 14 H 3.744594 2.105572 1.080183 0.000000 15 H 5.116261 3.743525 1.080582 1.801920 0.000000 16 H 5.614472 4.939303 2.649395 3.728724 2.451519 17 O 4.863336 4.713282 3.583507 4.335740 3.949721 18 S 4.080363 4.374604 4.132586 4.644984 4.780800 19 O 3.649494 4.017544 4.474761 4.672077 5.244302 16 17 18 19 16 H 0.000000 17 O 2.735889 0.000000 18 S 3.895399 1.419685 0.000000 19 O 4.955290 2.598908 1.415982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616386 1.0340802 0.8947441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2748020313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000001 0.000004 0.000022 Rot= 1.000000 0.000027 -0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149038459330E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003544642 0.000403667 0.002756005 2 6 0.001871329 -0.000599055 0.001602240 3 6 0.002552661 -0.000713978 0.001502169 4 6 0.004889896 -0.000264496 0.002504056 5 6 -0.000463021 -0.000751008 0.002220948 6 6 0.000431938 -0.001996443 -0.000063014 7 1 0.000240483 0.000064165 0.000372492 8 1 0.000009471 0.000166997 -0.000009620 9 1 -0.000022662 0.000018668 -0.000104822 10 6 -0.000430775 -0.000173857 -0.000843926 11 1 -0.000027798 0.000000932 -0.000102637 12 1 -0.000113342 0.000054323 -0.000177418 13 6 -0.000973243 0.000306149 -0.000309716 14 1 -0.000207619 0.000159245 -0.000153905 15 1 -0.000052382 0.000101409 -0.000012409 16 1 0.000774944 -0.000443459 -0.000111888 17 8 -0.004855105 -0.000913774 -0.005324104 18 16 -0.005491515 0.003534850 -0.004455571 19 8 -0.001677901 0.001045665 0.000711120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491515 RMS 0.001869058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 57 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29901 NET REACTION COORDINATE UP TO THIS POINT = 3.04138 # 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 -0.077919 0.072913 1.618523 2 6 0 0.868335 0.778962 0.733343 3 6 0 1.522419 -0.031151 -0.329460 4 6 0 1.175293 -1.465602 -0.386328 5 6 0 0.465839 -2.071866 0.593787 6 6 0 -0.177085 -1.277737 1.625018 7 1 0 -0.610352 0.687779 2.345730 8 1 0 0.291089 -3.144655 0.595041 9 1 0 -0.786588 -1.803689 2.359125 10 6 0 1.154666 2.073612 0.948824 11 1 0 0.692590 2.663229 1.727253 12 1 0 1.861230 2.637542 0.356689 13 6 0 2.434654 0.472278 -1.176642 14 1 0 2.754556 1.504432 -1.170693 15 1 0 2.920151 -0.115123 -1.942358 16 1 0 1.554563 -2.023755 -1.243941 17 8 0 -0.934185 -0.779917 -1.315455 18 16 0 -1.632252 0.150438 -0.496805 19 8 0 -1.876274 1.540429 -0.603368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475616 0.000000 3 C 2.523202 1.487838 0.000000 4 C 2.820815 2.527044 1.476949 0.000000 5 C 2.438409 2.882482 2.476543 1.353332 0.000000 6 C 1.354301 2.473458 2.874417 2.430994 1.451699 7 H 1.091043 2.189662 3.496029 3.910206 3.441385 8 H 3.396532 3.968263 3.473440 2.136381 1.086929 9 H 2.138303 3.471602 3.962562 3.391282 2.181035 10 C 2.443472 1.343330 2.489836 3.782736 4.217289 11 H 2.704671 2.137570 3.489753 4.663419 4.874146 12 H 3.453961 2.140567 2.776242 4.225917 4.917506 13 C 3.779611 2.489067 1.342881 2.442532 3.671964 14 H 4.225149 2.776597 2.140993 3.454041 4.597991 15 H 4.658717 3.488368 2.135917 2.699917 4.035408 16 H 3.905728 3.497968 2.192664 1.091275 2.136558 17 O 3.173127 3.142731 2.750953 2.404858 2.697110 18 S 2.626133 2.856789 3.164322 3.241312 3.244998 19 O 3.213173 3.146348 3.754465 4.288985 4.468484 6 7 8 9 10 6 C 0.000000 7 H 2.137849 0.000000 8 H 2.182984 4.308718 0.000000 9 H 1.089511 2.497729 2.464055 0.000000 10 C 3.669105 2.643325 5.301060 4.559701 0.000000 11 H 4.037078 2.445931 5.930820 4.747693 1.080330 12 H 4.592689 3.723786 5.996329 5.544838 1.080683 13 C 4.211060 4.661073 4.562448 5.296987 2.953007 14 H 4.914365 4.935055 5.549820 5.995247 2.715874 15 H 4.865255 5.612201 4.746412 5.924012 4.033166 16 H 3.433085 4.992495 2.496926 4.302500 4.664392 17 O 3.076915 3.957685 3.277694 3.817386 4.199154 18 S 2.942674 3.068064 3.968502 3.562316 3.681760 19 O 3.974293 3.320655 5.299402 4.598576 3.446764 11 12 13 14 15 11 H 0.000000 12 H 1.801340 0.000000 13 C 4.033319 2.714459 0.000000 14 H 3.740670 2.101159 1.080609 0.000000 15 H 5.113444 3.739531 1.080309 1.801623 0.000000 16 H 5.615943 4.937990 2.647502 3.727391 2.448569 17 O 4.874396 4.721170 3.596712 4.341201 3.961170 18 S 4.082334 4.372477 4.135878 4.640206 4.783777 19 O 3.645757 4.011771 4.478135 4.665592 5.247803 16 17 18 19 16 H 0.000000 17 O 2.783185 0.000000 18 S 3.929519 1.422339 0.000000 19 O 4.988425 2.603576 1.415265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2576737 1.0265357 0.8895957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7647616213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000194 0.000000 0.000038 Rot= 1.000000 0.000072 -0.000038 -0.000089 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) = -0.247406473926E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002687217 -0.001944799 0.002763854 2 6 0.001904435 -0.000384429 0.001261530 3 6 0.002161723 -0.000459890 0.001374798 4 6 0.003465459 -0.002127753 0.003618492 5 6 0.001656030 0.000226154 -0.000554261 6 6 0.000226958 0.001050440 0.000593880 7 1 0.000323790 -0.000115940 0.000163516 8 1 -0.000118155 -0.000233012 -0.000012097 9 1 -0.000133412 -0.000043499 0.000012458 10 6 -0.000268167 0.000020324 -0.000831214 11 1 -0.000052799 0.000034961 -0.000044299 12 1 -0.000143543 -0.000046535 -0.000085604 13 6 -0.000717875 0.000620977 -0.000375854 14 1 -0.000223815 -0.000042548 -0.000078448 15 1 -0.000006018 -0.000008248 -0.000081030 16 1 0.000255264 0.000060956 0.000560595 17 8 -0.006199891 0.001711646 -0.002807970 18 16 -0.003317916 0.000657067 -0.006028677 19 8 -0.001499283 0.001024127 0.000550333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199891 RMS 0.001717721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0005121306 Current lowest Hessian eigenvalue = 0.0000819235 Pt 58 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30425 NET REACTION COORDINATE UP TO THIS POINT = 3.34563 # 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 -0.065714 0.069083 1.629479 2 6 0 0.875448 0.776097 0.738871 3 6 0 1.530464 -0.034205 -0.323150 4 6 0 1.191658 -1.471117 -0.373787 5 6 0 0.470203 -2.073148 0.595682 6 6 0 -0.175595 -1.277952 1.627373 7 1 0 -0.592904 0.684377 2.360140 8 1 0 0.287400 -3.145825 0.594741 9 1 0 -0.791168 -1.805126 2.356240 10 6 0 1.153614 2.073779 0.946239 11 1 0 0.690093 2.664784 1.722892 12 1 0 1.854707 2.638856 0.348798 13 6 0 2.432351 0.474009 -1.178453 14 1 0 2.742894 1.508947 -1.178579 15 1 0 2.918287 -0.112394 -1.944873 16 1 0 1.581809 -2.031144 -1.225043 17 8 0 -0.952103 -0.776951 -1.326507 18 16 0 -1.638696 0.153067 -0.505704 19 8 0 -1.881033 1.543566 -0.601400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476089 0.000000 3 C 2.524127 1.487791 0.000000 4 C 2.822459 2.527442 1.477184 0.000000 5 C 2.438258 2.881479 2.475015 1.350114 0.000000 6 C 1.351511 2.472497 2.874385 2.431323 1.453884 7 H 1.091046 2.189289 3.496441 3.912183 3.442013 8 H 3.395734 3.968380 3.474178 2.135503 1.088142 9 H 2.137084 3.472205 3.962988 3.390606 2.182306 10 C 2.443846 1.343264 2.489370 3.782883 4.217457 11 H 2.705112 2.137708 3.489564 4.664044 4.875137 12 H 3.454257 2.140322 2.775230 4.225357 4.917397 13 C 3.780050 2.488239 1.342841 2.443424 3.672273 14 H 4.224533 2.775074 2.140808 3.454679 4.598319 15 H 4.659741 3.487848 2.135919 2.701053 4.036346 16 H 3.908143 3.498071 2.191761 1.091094 2.133653 17 O 3.199892 3.165072 2.778766 2.446478 2.719907 18 S 2.653362 2.873682 3.179933 3.265927 3.258304 19 O 3.232074 3.159671 3.768965 4.310633 4.476823 6 7 8 9 10 6 C 0.000000 7 H 2.135844 0.000000 8 H 2.183952 4.308366 0.000000 9 H 1.089996 2.497389 2.462450 0.000000 10 C 3.669446 2.641946 5.302654 4.562476 0.000000 11 H 4.037785 2.444213 5.932796 4.751354 1.080430 12 H 4.593285 3.722403 5.998289 5.547924 1.080639 13 C 4.212292 4.660264 4.565986 5.299017 2.951059 14 H 4.915054 4.932545 5.553469 5.997302 2.712877 15 H 4.867399 5.612169 4.751095 5.926633 4.031371 16 H 3.433955 4.995695 2.495921 4.302057 4.663498 17 O 3.095056 3.981943 3.292282 3.826966 4.210235 18 S 2.956095 3.096617 3.975363 3.569811 3.687040 19 O 3.979562 3.341886 5.303135 4.598824 3.447520 11 12 13 14 15 11 H 0.000000 12 H 1.801425 0.000000 13 C 4.031471 2.711592 0.000000 14 H 3.737444 2.097248 1.080525 0.000000 15 H 5.111758 3.736510 1.080464 1.801864 0.000000 16 H 5.615801 4.935620 2.646012 3.725926 2.446616 17 O 4.882743 4.727850 3.611281 4.347438 3.975416 18 S 4.086394 4.371863 4.138721 4.635677 4.786206 19 O 3.642822 4.007280 4.481319 4.659940 5.251723 16 17 18 19 16 H 0.000000 17 O 2.829135 0.000000 18 S 3.957256 1.417766 0.000000 19 O 5.015851 2.602593 1.414699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2548342 1.0190211 0.8846959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3310507967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000144 -0.000049 0.000082 Rot= 1.000000 0.000058 -0.000027 -0.000062 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) = -0.338540937446E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002857308 0.000328101 0.002343413 2 6 0.001635021 -0.000572748 0.001356519 3 6 0.001966265 -0.000614671 0.001395857 4 6 0.004443507 -0.000573618 0.001603250 5 6 -0.000217745 -0.001078967 0.001568472 6 6 0.000126532 -0.001353589 0.000410364 7 1 0.000248630 -0.000056487 0.000175388 8 1 0.000110438 0.000209783 0.000036306 9 1 0.000067295 0.000042120 -0.000100897 10 6 -0.000257490 0.000047077 -0.000646900 11 1 -0.000036984 0.000009380 -0.000076750 12 1 -0.000118194 0.000006732 -0.000097736 13 6 -0.000565566 0.000417716 -0.000408869 14 1 -0.000192873 -0.000022590 -0.000111019 15 1 -0.000044260 0.000051685 -0.000030218 16 1 0.000362003 -0.000014006 0.000385392 17 8 -0.004462999 -0.000344572 -0.004246222 18 16 -0.004458897 0.002635568 -0.004165196 19 8 -0.001461991 0.000883086 0.000608847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462999 RMS 0.001569147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 59 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30429 NET REACTION COORDINATE UP TO THIS POINT = 3.64992 # 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 -0.053007 0.066836 1.639927 2 6 0 0.883335 0.773198 0.745059 3 6 0 1.539318 -0.037152 -0.316254 4 6 0 1.209103 -1.475440 -0.362461 5 6 0 0.472119 -2.075600 0.598812 6 6 0 -0.175015 -1.280115 1.629428 7 1 0 -0.576721 0.681610 2.373191 8 1 0 0.288791 -3.147073 0.596055 9 1 0 -0.793982 -1.805984 2.355292 10 6 0 1.152643 2.074448 0.943403 11 1 0 0.687067 2.666749 1.717831 12 1 0 1.848438 2.640873 0.341175 13 6 0 2.430287 0.475962 -1.180565 14 1 0 2.732799 1.512986 -1.186259 15 1 0 2.915374 -0.109121 -1.948455 16 1 0 1.608349 -2.037530 -1.207326 17 8 0 -0.968685 -0.776604 -1.340006 18 16 0 -1.645707 0.156491 -0.513324 19 8 0 -1.886410 1.547182 -0.599451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475287 0.000000 3 C 2.524472 1.487739 0.000000 4 C 2.825083 2.527667 1.476431 0.000000 5 C 2.439203 2.882037 2.476193 1.351808 0.000000 6 C 1.352507 2.473522 2.875687 2.433425 1.453873 7 H 1.090825 2.188827 3.496764 3.914821 3.442483 8 H 3.396426 3.967898 3.473865 2.135436 1.087047 9 H 2.137346 3.472524 3.963612 3.392314 2.181955 10 C 2.443204 1.343547 2.488997 3.782879 4.219568 11 H 2.704317 2.137836 3.489258 4.664533 4.877323 12 H 3.453682 2.140737 2.774813 4.224675 4.919934 13 C 3.780121 2.487858 1.343184 2.443062 3.675741 14 H 4.223671 2.774490 2.141082 3.454125 4.601641 15 H 4.660336 3.487505 2.136068 2.700659 4.040433 16 H 3.910922 3.498235 2.190956 1.090477 2.134151 17 O 3.229529 3.190511 2.808013 2.487313 2.742684 18 S 2.679780 2.891351 3.196986 3.291793 3.271737 19 O 3.250786 3.174626 3.784961 4.332968 4.485871 6 7 8 9 10 6 C 0.000000 7 H 2.136099 0.000000 8 H 2.183691 4.308844 0.000000 9 H 1.089283 2.497128 2.462891 0.000000 10 C 3.672384 2.641021 5.303883 4.565144 0.000000 11 H 4.040884 2.442833 5.934437 4.754493 1.080427 12 H 4.596533 3.721451 5.999815 5.551000 1.080577 13 C 4.215148 4.659782 4.568235 5.301460 2.949368 14 H 4.917814 4.930902 5.555715 5.999695 2.710644 15 H 4.870624 5.612183 4.754221 5.929663 4.029644 16 H 3.435293 4.998835 2.494895 4.303145 4.662796 17 O 3.114638 4.008473 3.308882 3.839970 4.224036 18 S 2.969539 3.122571 3.985793 3.578506 3.692069 19 O 3.986275 3.361712 5.310063 4.600830 3.448805 11 12 13 14 15 11 H 0.000000 12 H 1.801288 0.000000 13 C 4.029773 2.709442 0.000000 14 H 3.734961 2.094582 1.080261 0.000000 15 H 5.110036 3.734062 1.080410 1.801529 0.000000 16 H 5.615652 4.933858 2.644606 3.724379 2.444657 17 O 4.893727 4.737267 3.625927 4.355094 3.987688 18 S 4.089167 4.371656 4.142583 4.632951 4.788905 19 O 3.639507 4.003752 4.485429 4.656459 5.255500 16 17 18 19 16 H 0.000000 17 O 2.872045 0.000000 18 S 3.985505 1.418601 0.000000 19 O 5.043116 2.605882 1.413993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2510678 1.0111024 0.8792977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8197514956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000198 -0.000017 0.000081 Rot= 1.000000 0.000068 -0.000035 -0.000077 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) = -0.421861771753E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101030 -0.001555666 0.001910870 2 6 0.001654284 -0.000290373 0.001154288 3 6 0.001958123 -0.000435571 0.001141882 4 6 0.002116706 -0.001381948 0.003247232 5 6 0.001786018 0.000463441 -0.000266106 6 6 0.000596718 0.000702505 0.000396091 7 1 0.000292128 -0.000050271 0.000256627 8 1 -0.000115623 -0.000268230 -0.000011507 9 1 -0.000156348 -0.000062005 0.000041387 10 6 -0.000192449 -0.000166999 -0.000489479 11 1 -0.000047042 0.000019126 -0.000076754 12 1 -0.000114073 0.000001827 -0.000128522 13 6 -0.000567067 0.000146480 -0.000124945 14 1 -0.000203251 0.000092116 -0.000120991 15 1 -0.000040235 0.000028120 -0.000050382 16 1 0.000515074 -0.000175749 0.000294149 17 8 -0.004991843 0.001011137 -0.002851853 18 16 -0.003260565 0.001034294 -0.004818341 19 8 -0.001331585 0.000887767 0.000496355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004991843 RMS 0.001417962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 60 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30460 NET REACTION COORDINATE UP TO THIS POINT = 3.95452 # 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 -0.041638 0.063023 1.649662 2 6 0 0.890684 0.770356 0.750809 3 6 0 1.547496 -0.040179 -0.309789 4 6 0 1.223594 -1.480160 -0.350302 5 6 0 0.478138 -2.076614 0.601736 6 6 0 -0.172178 -1.280578 1.631901 7 1 0 -0.558390 0.677733 2.388367 8 1 0 0.288103 -3.148254 0.596983 9 1 0 -0.797136 -1.807345 2.352940 10 6 0 1.151867 2.074156 0.941454 11 1 0 0.684376 2.668014 1.713532 12 1 0 1.841609 2.642004 0.333265 13 6 0 2.428225 0.476762 -1.181838 14 1 0 2.720182 1.517316 -1.194856 15 1 0 2.913350 -0.107047 -1.950693 16 1 0 1.639050 -2.046022 -1.186449 17 8 0 -0.986694 -0.774160 -1.352226 18 16 0 -1.652679 0.159499 -0.522182 19 8 0 -1.891354 1.550645 -0.597479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475629 0.000000 3 C 2.524965 1.487696 0.000000 4 C 2.825258 2.527468 1.476516 0.000000 5 C 2.438516 2.880565 2.474161 1.348273 0.000000 6 C 1.350044 2.472313 2.875071 2.432518 1.455275 7 H 1.091140 2.188604 3.497170 3.915645 3.442799 8 H 3.395461 3.967653 3.473965 2.134252 1.088369 9 H 2.136270 3.472766 3.963622 3.390858 2.183012 10 C 2.443495 1.343300 2.488483 3.782451 4.218792 11 H 2.705024 2.137873 3.488999 4.664495 4.877511 12 H 3.454080 2.140483 2.773829 4.223913 4.918992 13 C 3.780053 2.487037 1.342900 2.443795 3.674739 14 H 4.223020 2.773197 2.141104 3.455128 4.601178 15 H 4.660841 3.486994 2.136023 2.702215 4.040340 16 H 3.913606 3.499287 2.190963 1.091763 2.132196 17 O 3.256584 3.214473 2.836815 2.527382 2.767686 18 S 2.705858 2.909011 3.213426 3.315263 3.286909 19 O 3.268657 3.188490 3.799892 4.353134 4.495511 6 7 8 9 10 6 C 0.000000 7 H 2.134568 0.000000 8 H 2.184291 4.308570 0.000000 9 H 1.089932 2.496771 2.461537 0.000000 10 C 3.672063 2.639797 5.304555 4.566941 0.000000 11 H 4.041253 2.441533 5.935712 4.757368 1.080426 12 H 4.596569 3.720457 6.000834 5.553266 1.080782 13 C 4.215148 4.659036 4.570018 5.302335 2.947732 14 H 4.917775 4.928835 5.558168 6.000979 2.708044 15 H 4.871616 5.612156 4.757259 5.931271 4.028025 16 H 3.436503 5.002689 2.494114 4.303399 4.662745 17 O 3.134471 4.035279 3.325784 3.851189 4.236427 18 S 2.984255 3.152353 3.995046 3.587026 3.697786 19 O 3.992684 3.384383 5.315677 4.601998 3.450156 11 12 13 14 15 11 H 0.000000 12 H 1.801389 0.000000 13 C 4.028121 2.707014 0.000000 14 H 3.731934 2.090925 1.080814 0.000000 15 H 5.108408 3.731269 1.080425 1.801987 0.000000 16 H 5.616354 4.932357 2.643343 3.723747 2.442854 17 O 4.903051 4.744508 3.640812 4.360798 4.001693 18 S 4.093029 4.370889 4.146032 4.627966 4.791692 19 O 3.636437 3.999045 4.489261 4.650187 5.259687 16 17 18 19 16 H 0.000000 17 O 2.922268 0.000000 18 S 4.017593 1.415708 0.000000 19 O 5.074116 2.606295 1.413479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2485424 1.0033459 0.8742346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3811169375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000219 -0.000082 0.000126 Rot= 1.000000 0.000068 -0.000029 -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) = -0.497665882608E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002406423 0.000687254 0.001918163 2 6 0.001325762 -0.000534629 0.001126977 3 6 0.001510127 -0.000513256 0.001187028 4 6 0.004529021 -0.000209650 0.000606854 5 6 -0.000638168 -0.001374107 0.001926268 6 6 0.000117112 -0.001482094 0.000427162 7 1 0.000177493 -0.000069835 0.000070099 8 1 0.000147893 0.000181450 0.000081121 9 1 0.000115218 0.000036115 -0.000091713 10 6 -0.000140731 0.000136584 -0.000477886 11 1 -0.000023028 0.000001304 -0.000048224 12 1 -0.000101865 -0.000023764 -0.000027239 13 6 -0.000336421 0.000418114 -0.000418795 14 1 -0.000160860 -0.000191387 -0.000061639 15 1 -0.000028705 0.000036064 -0.000011713 16 1 0.000090088 0.000170392 0.000482579 17 8 -0.003935912 -0.000135176 -0.003594002 18 16 -0.003796562 0.002113863 -0.003589974 19 8 -0.001256885 0.000752758 0.000494935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529021 RMS 0.001391258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 61 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30457 NET REACTION COORDINATE UP TO THIS POINT = 4.25910 # 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 -0.029325 0.061049 1.659461 2 6 0 0.898531 0.767720 0.756827 3 6 0 1.556359 -0.042821 -0.303081 4 6 0 1.241803 -1.484247 -0.339147 5 6 0 0.479852 -2.079457 0.605259 6 6 0 -0.171324 -1.282853 1.634094 7 1 0 -0.543099 0.674961 2.400327 8 1 0 0.290130 -3.150050 0.599182 9 1 0 -0.799045 -1.808086 2.352671 10 6 0 1.151194 2.074815 0.939048 11 1 0 0.681545 2.669674 1.709055 12 1 0 1.836154 2.643685 0.326856 13 6 0 2.426537 0.478375 -1.183955 14 1 0 2.711492 1.519945 -1.201809 15 1 0 2.910545 -0.104524 -1.954154 16 1 0 1.663619 -2.051346 -1.168968 17 8 0 -1.003728 -0.773286 -1.365739 18 16 0 -1.659843 0.162739 -0.529775 19 8 0 -1.896864 1.554071 -0.595584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474805 0.000000 3 C 2.525223 1.487655 0.000000 4 C 2.828098 2.527914 1.475789 0.000000 5 C 2.439747 2.881784 2.476254 1.351572 0.000000 6 C 1.351621 2.473668 2.876667 2.435398 1.455028 7 H 1.090750 2.188149 3.497335 3.918261 3.443184 8 H 3.396675 3.967862 3.474520 2.135660 1.087291 9 H 2.136978 3.473220 3.964480 3.393496 2.182354 10 C 2.442923 1.343704 2.488258 3.782713 4.221385 11 H 2.704204 2.138049 3.488785 4.665199 4.879886 12 H 3.453383 2.140854 2.773521 4.223344 4.921903 13 C 3.780268 2.486997 1.343426 2.443190 3.678773 14 H 4.222241 2.772891 2.141094 3.453888 4.604498 15 H 4.661379 3.486893 2.136274 2.701218 4.044653 16 H 3.915135 3.498739 2.189849 1.090015 2.133067 17 O 3.285941 3.240150 2.866508 2.569390 2.791402 18 S 2.731608 2.926880 3.230728 3.341923 3.300612 19 O 3.286646 3.203373 3.815806 4.375885 4.504812 6 7 8 9 10 6 C 0.000000 7 H 2.135033 0.000000 8 H 2.184126 4.309188 0.000000 9 H 1.089154 2.496658 2.462091 0.000000 10 C 3.675061 2.639234 5.306238 4.569319 0.000000 11 H 4.044190 2.440592 5.937526 4.759907 1.080434 12 H 4.599623 3.719678 6.002643 5.555759 1.080538 13 C 4.218080 4.658805 4.572667 5.304715 2.946569 14 H 4.920228 4.927651 5.560164 6.002831 2.706600 15 H 4.874617 5.612197 4.760392 5.933963 4.026841 16 H 3.437259 5.004220 2.493988 4.304164 4.661708 17 O 3.154608 4.061139 3.344247 3.865136 4.250578 18 S 2.997958 3.177261 4.006434 3.596334 3.703432 19 O 3.999636 3.403086 5.323454 4.604510 3.452090 11 12 13 14 15 11 H 0.000000 12 H 1.801187 0.000000 13 C 4.026947 2.705489 0.000000 14 H 3.730375 2.089456 1.079994 0.000000 15 H 5.107222 3.729607 1.080389 1.801261 0.000000 16 H 5.615649 4.930575 2.642301 3.721994 2.441610 17 O 4.914109 4.754523 3.656011 4.369054 4.014350 18 S 4.096240 4.371602 4.150431 4.626252 4.794656 19 O 3.633747 3.996695 4.493896 4.648184 5.263822 16 17 18 19 16 H 0.000000 17 O 2.964270 0.000000 18 S 4.044272 1.416144 0.000000 19 O 5.099494 2.609104 1.412910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2449455 0.9952925 0.8686674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8653350139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000210 -0.000038 0.000111 Rot= 1.000000 0.000067 -0.000032 -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) = -0.566843809622E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001569164 -0.001716169 0.001410603 2 6 0.001414074 -0.000175963 0.000932385 3 6 0.001737326 -0.000368657 0.000918548 4 6 0.000697084 -0.001437773 0.003590251 5 6 0.002474422 0.000930402 -0.000779014 6 6 0.000774635 0.000950074 0.000298677 7 1 0.000214330 -0.000024848 0.000216406 8 1 -0.000063503 -0.000188415 -0.000034996 9 1 -0.000139454 -0.000045220 0.000066350 10 6 -0.000126729 -0.000270841 -0.000285958 11 1 -0.000035230 0.000009574 -0.000057839 12 1 -0.000062618 0.000019220 -0.000114531 13 6 -0.000484680 -0.000140744 0.000053693 14 1 -0.000144273 0.000196254 -0.000114615 15 1 -0.000031453 0.000009115 -0.000032609 16 1 0.000537444 -0.000270090 0.000099883 17 8 -0.004245205 0.000827593 -0.002577172 18 16 -0.002949757 0.000988370 -0.003993507 19 8 -0.001135575 0.000708118 0.000403444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245205 RMS 0.001276721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 62 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30389 NET REACTION COORDINATE UP TO THIS POINT = 4.56299 # 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 -0.019040 0.056979 1.668185 2 6 0 0.905546 0.764953 0.762362 3 6 0 1.564043 -0.045893 -0.296811 4 6 0 1.254105 -1.488700 -0.327131 5 6 0 0.488569 -2.079969 0.608949 6 6 0 -0.167168 -1.283206 1.636704 7 1 0 -0.525303 0.670632 2.415084 8 1 0 0.294663 -3.150870 0.602056 9 1 0 -0.800253 -1.809514 2.350896 10 6 0 1.150700 2.073973 0.937873 11 1 0 0.678926 2.670364 1.705358 12 1 0 1.829675 2.644359 0.319794 13 6 0 2.424654 0.478160 -1.184572 14 1 0 2.698321 1.523826 -1.210630 15 1 0 2.908774 -0.103534 -1.955605 16 1 0 1.695180 -2.060321 -1.147066 17 8 0 -1.022057 -0.770722 -1.378751 18 16 0 -1.667105 0.166033 -0.538573 19 8 0 -1.901672 1.557727 -0.593839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475332 0.000000 3 C 2.525460 1.487594 0.000000 4 C 2.826890 2.527338 1.476033 0.000000 5 C 2.438482 2.879407 2.472754 1.346065 0.000000 6 C 1.348714 2.471871 2.875155 2.432877 1.456401 7 H 1.091206 2.188085 3.497592 3.917748 3.443235 8 H 3.394898 3.966427 3.472776 2.132306 1.088336 9 H 2.135458 3.472905 3.963661 3.390448 2.183710 10 C 2.443341 1.343294 2.487796 3.782005 4.219223 11 H 2.705240 2.138034 3.488577 4.664725 4.878936 12 H 3.454047 2.140572 2.772763 4.222792 4.919497 13 C 3.779849 2.486059 1.342908 2.444162 3.675482 14 H 4.221762 2.771755 2.141417 3.455668 4.602305 15 H 4.661514 3.486336 2.136170 2.703432 4.042354 16 H 3.917544 3.500230 2.190445 1.092516 2.130701 17 O 3.312847 3.264708 2.895494 2.608124 2.819055 18 S 2.756409 2.944430 3.247103 3.363973 3.317870 19 O 3.303528 3.216869 3.830274 4.394402 4.515837 6 7 8 9 10 6 C 0.000000 7 H 2.133453 0.000000 8 H 2.184480 4.308514 0.000000 9 H 1.089893 2.496165 2.461000 0.000000 10 C 3.673662 2.638277 5.305144 4.569937 0.000000 11 H 4.043675 2.439837 5.937314 4.761722 1.080411 12 H 4.598630 3.719107 6.001718 5.556877 1.080911 13 C 4.216580 4.657984 4.571517 5.304056 2.945225 14 H 4.919123 4.926002 5.560233 6.002970 2.704414 15 H 4.874190 5.612053 4.760406 5.934071 4.025491 16 H 3.438259 5.007751 2.492023 4.304165 4.662169 17 O 3.175917 4.088698 3.364886 3.877957 4.263790 18 S 3.013625 3.206621 4.018883 3.606002 3.709467 19 O 4.006835 3.425631 5.331504 4.606832 3.453928 11 12 13 14 15 11 H 0.000000 12 H 1.801301 0.000000 13 C 4.025546 2.703615 0.000000 14 H 3.727666 2.086226 1.081199 0.000000 15 H 5.105819 3.727306 1.080385 1.802104 0.000000 16 H 5.616803 4.929887 2.641481 3.722424 2.440401 17 O 4.924038 4.762375 3.671135 4.374293 4.028565 18 S 4.100092 4.371082 4.154182 4.620845 4.797845 19 O 3.630944 3.992297 4.497947 4.641284 5.268262 16 17 18 19 16 H 0.000000 17 O 3.016641 0.000000 18 S 4.078220 1.414036 0.000000 19 O 5.131635 2.609882 1.412404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2429715 0.9874739 0.8636128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4463561856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000301 -0.000119 0.000181 Rot= 1.000000 0.000075 -0.000029 -0.000085 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) = -0.628621748780E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002115564 0.001257766 0.001614075 2 6 0.001022389 -0.000503442 0.000933229 3 6 0.001119308 -0.000376404 0.000974786 4 6 0.005444327 0.000454969 -0.000860144 5 6 -0.001579080 -0.001965010 0.002901119 6 6 0.000085144 -0.001847919 0.000465795 7 1 0.000055441 -0.000062000 -0.000056719 8 1 0.000095536 0.000011349 0.000145655 9 1 0.000159529 0.000014626 -0.000099825 10 6 -0.000069763 0.000233440 -0.000384706 11 1 0.000002215 -0.000016341 -0.000002327 12 1 -0.000064535 -0.000056605 0.000053059 13 6 -0.000186071 0.000510685 -0.000499360 14 1 -0.000105455 -0.000404086 0.000024401 15 1 -0.000003667 0.000012368 0.000021391 16 1 -0.000256842 0.000387867 0.000520453 17 8 -0.003508712 0.000054854 -0.003052963 18 16 -0.003257694 0.001652211 -0.003079321 19 8 -0.001067633 0.000641672 0.000381401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444327 RMS 0.001388127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000496770 Current lowest Hessian eigenvalue = 0.0000173628 Pt 63 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30374 NET REACTION COORDINATE UP TO THIS POINT = 4.86672 # 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 -0.007336 0.055445 1.677129 2 6 0 0.913008 0.762641 0.767916 3 6 0 1.572800 -0.048059 -0.290556 4 6 0 1.273969 -1.492518 -0.316295 5 6 0 0.489187 -2.083485 0.612927 6 6 0 -0.166267 -1.285697 1.638967 7 1 0 -0.511118 0.667896 2.425906 8 1 0 0.295328 -3.153759 0.604960 9 1 0 -0.801538 -1.810233 2.351184 10 6 0 1.150344 2.074578 0.935872 11 1 0 0.676781 2.671343 1.701977 12 1 0 1.825163 2.645579 0.314606 13 6 0 2.423272 0.479645 -1.186933 14 1 0 2.690527 1.525330 -1.217311 15 1 0 2.906706 -0.102062 -1.958374 16 1 0 1.718960 -2.064865 -1.129563 17 8 0 -1.039123 -0.769196 -1.391980 18 16 0 -1.674333 0.169010 -0.545816 19 8 0 -1.907158 1.560923 -0.592090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474390 0.000000 3 C 2.525733 1.487590 0.000000 4 C 2.830489 2.528151 1.475271 0.000000 5 C 2.440099 2.881681 2.476583 1.352249 0.000000 6 C 1.351066 2.473713 2.877354 2.437233 1.455625 7 H 1.090670 2.187703 3.497782 3.920917 3.443488 8 H 3.397079 3.968158 3.475523 2.136860 1.087718 9 H 2.136788 3.473628 3.965039 3.394719 2.182242 10 C 2.442658 1.343769 2.487606 3.782509 4.222666 11 H 2.703988 2.138087 3.488292 4.665596 4.881558 12 H 3.453015 2.140787 2.772290 4.222049 4.923198 13 C 3.780297 2.486447 1.343601 2.443017 3.681007 14 H 4.220995 2.771713 2.140967 3.453386 4.606432 15 H 4.661901 3.486430 2.136313 2.701041 4.047471 16 H 3.918332 3.499253 2.189247 1.089496 2.132828 17 O 3.341264 3.289756 2.924947 2.651544 2.843016 18 S 2.780874 2.961861 3.264376 3.392026 3.331252 19 O 3.320412 3.231130 3.845757 4.418046 4.525069 6 7 8 9 10 6 C 0.000000 7 H 2.134180 0.000000 8 H 2.184467 4.309438 0.000000 9 H 1.089018 2.496207 2.461195 0.000000 10 C 3.676854 2.638070 5.308113 4.572167 0.000000 11 H 4.046340 2.439053 5.939762 4.763551 1.080420 12 H 4.601593 3.718471 6.004750 5.558909 1.080460 13 C 4.219936 4.658186 4.576096 5.306714 2.944564 14 H 4.921531 4.925318 5.563410 6.004553 2.703707 15 H 4.876988 5.612154 4.764749 5.936431 4.024826 16 H 3.438886 5.008252 2.494191 4.305037 4.660937 17 O 3.196136 4.113427 3.384474 3.892491 4.277816 18 S 3.027162 3.230029 4.030465 3.615492 3.715560 19 O 4.013921 3.443069 5.339672 4.609767 3.456418 11 12 13 14 15 11 H 0.000000 12 H 1.801178 0.000000 13 C 4.024869 2.702522 0.000000 14 H 3.727030 2.085804 1.079725 0.000000 15 H 5.105145 3.726352 1.080376 1.801198 0.000000 16 H 5.615640 4.928000 2.640810 3.720369 2.439316 17 O 4.934998 4.772553 3.686438 4.382425 4.041712 18 S 4.103898 4.372664 4.159073 4.619795 4.801533 19 O 3.629396 3.991089 4.502846 4.640137 5.273095 16 17 18 19 16 H 0.000000 17 O 3.058535 0.000000 18 S 4.104314 1.414113 0.000000 19 O 5.155962 2.612043 1.412009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394834 0.9794338 0.8579430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9253000469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000217 -0.000074 0.000146 Rot= 1.000000 0.000065 -0.000024 -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) = -0.685250265946E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001156395 -0.001935613 0.001054684 2 6 0.001188949 -0.000160921 0.000706177 3 6 0.001554248 -0.000404424 0.000772711 4 6 -0.001015670 -0.001857398 0.004512340 5 6 0.003655921 0.001533011 -0.001766776 6 6 0.000880770 0.001236701 0.000221916 7 1 0.000097065 0.000020160 0.000132884 8 1 0.000022532 0.000028558 -0.000093767 9 1 -0.000141893 -0.000022535 0.000117951 10 6 -0.000076987 -0.000311993 -0.000124509 11 1 -0.000021553 0.000021879 -0.000036333 12 1 0.000007538 0.000058321 -0.000094156 13 6 -0.000434006 -0.000359182 0.000182967 14 1 -0.000056031 0.000298133 -0.000108827 15 1 -0.000014608 0.000016556 -0.000030844 16 1 0.000487727 -0.000333963 -0.000120303 17 8 -0.003610432 0.000637691 -0.002381203 18 16 -0.002720652 0.001001348 -0.003262400 19 8 -0.000959314 0.000533670 0.000317487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512340 RMS 0.001310126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 64 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30126 NET REACTION COORDINATE UP TO THIS POINT = 5.16798 # 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 0.001914 0.051225 1.684961 2 6 0 0.919652 0.759897 0.773219 3 6 0 1.579897 -0.051308 -0.284455 4 6 0 1.283666 -1.496740 -0.304356 5 6 0 0.500867 -2.083612 0.617199 6 6 0 -0.161267 -1.286132 1.641591 7 1 0 -0.494713 0.663603 2.439281 8 1 0 0.305076 -3.154107 0.609605 9 1 0 -0.801512 -1.811842 2.349866 10 6 0 1.150046 2.073432 0.935339 11 1 0 0.673894 2.671987 1.698431 12 1 0 1.819347 2.646181 0.308756 13 6 0 2.421481 0.478555 -1.187053 14 1 0 2.678258 1.528099 -1.225688 15 1 0 2.904254 -0.101217 -1.960321 16 1 0 1.749739 -2.073359 -1.107420 17 8 0 -1.057452 -0.766562 -1.405707 18 16 0 -1.681656 0.172581 -0.554276 19 8 0 -1.911773 1.564703 -0.590733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475037 0.000000 3 C 2.525696 1.487498 0.000000 4 C 2.827803 2.527070 1.475608 0.000000 5 C 2.438565 2.878414 2.471344 1.344045 0.000000 6 C 1.347974 2.471576 2.875081 2.432878 1.457318 7 H 1.091166 2.187570 3.497691 3.918833 3.443595 8 H 3.394473 3.965337 3.471580 2.130687 1.088279 9 H 2.135090 3.473048 3.963614 3.390008 2.184533 10 C 2.443248 1.343405 2.487406 3.781643 4.219438 11 H 2.705574 2.138341 3.488411 4.664896 4.880032 12 H 3.454099 2.140851 2.772307 4.222162 4.919803 13 C 3.779601 2.485420 1.343020 2.444497 3.675430 14 H 4.220884 2.771004 2.141693 3.455921 4.602361 15 H 4.662071 3.486030 2.136573 2.704812 4.043485 16 H 3.919967 3.500455 2.189704 1.092989 2.129341 17 O 3.367976 3.314625 2.953710 2.688302 2.873173 18 S 2.804161 2.978924 3.280344 3.412071 3.350547 19 O 3.336405 3.244233 3.859671 4.434555 4.537635 6 7 8 9 10 6 C 0.000000 7 H 2.132829 0.000000 8 H 2.184445 4.308397 0.000000 9 H 1.089926 2.495986 2.460634 0.000000 10 C 3.674916 2.637175 5.305397 4.572179 0.000000 11 H 4.045668 2.438874 5.938428 4.765072 1.080416 12 H 4.600257 3.718148 6.002238 5.559587 1.081023 13 C 4.217338 4.657116 4.572022 5.305036 2.943591 14 H 4.919766 4.924134 5.560876 6.004049 2.702380 15 H 4.875984 5.611990 4.762392 5.936047 4.023828 16 H 3.439292 5.010749 2.490631 4.304660 4.661369 17 O 3.218560 4.140770 3.408568 3.906718 4.291749 18 S 3.043232 3.257501 4.045810 3.625828 3.721656 19 O 4.021791 3.464249 5.349990 4.613118 3.458676 11 12 13 14 15 11 H 0.000000 12 H 1.801090 0.000000 13 C 4.023832 2.701594 0.000000 14 H 3.725108 2.083832 1.081189 0.000000 15 H 5.104080 3.724773 1.080347 1.801508 0.000000 16 H 5.616809 4.927926 2.640046 3.721107 2.439198 17 O 4.945386 4.781440 3.701500 4.387871 4.055293 18 S 4.107351 4.372704 4.162903 4.614876 4.804426 19 O 3.626572 3.987472 4.506929 4.633886 5.276854 16 17 18 19 16 H 0.000000 17 O 3.110790 0.000000 18 S 4.138199 1.412995 0.000000 19 O 5.187401 2.613205 1.411483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2379919 0.9717152 0.8529699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5305016199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000353 -0.000126 0.000206 Rot= 1.000000 0.000078 -0.000029 -0.000094 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) = -0.734806410196E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001807740 0.001388842 0.001338190 2 6 0.000846726 -0.000312312 0.000789848 3 6 0.000890256 -0.000130652 0.000712830 4 6 0.006522607 0.001142940 -0.002240759 5 6 -0.002701486 -0.002542529 0.004021592 6 6 0.000159526 -0.001863348 0.000539993 7 1 -0.000096288 -0.000046972 -0.000153384 8 1 0.000056920 -0.000156037 0.000183484 9 1 0.000223624 0.000019159 -0.000158178 10 6 -0.000038721 0.000186401 -0.000346261 11 1 0.000028624 -0.000056944 0.000040313 12 1 -0.000030697 -0.000110914 0.000119943 13 6 -0.000186078 0.000423253 -0.000498926 14 1 -0.000040639 -0.000412928 0.000129622 15 1 0.000014774 -0.000059442 0.000075622 16 1 -0.000582390 0.000509797 0.000422179 17 8 -0.003267156 0.000401481 -0.002429596 18 16 -0.002703161 0.001050650 -0.002824126 19 8 -0.000904180 0.000569553 0.000277614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006522607 RMS 0.001501366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 65 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 5.46934 # 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 0.012235 0.049697 1.692617 2 6 0 0.926274 0.757787 0.778067 3 6 0 1.588073 -0.053086 -0.278936 4 6 0 1.304685 -1.500485 -0.293951 5 6 0 0.501400 -2.087475 0.622009 6 6 0 -0.159592 -1.288489 1.644174 7 1 0 -0.482355 0.660448 2.448848 8 1 0 0.309334 -3.157791 0.614922 9 1 0 -0.800903 -1.812668 2.350914 10 6 0 1.150133 2.073404 0.934036 11 1 0 0.672648 2.671619 1.696529 12 1 0 1.815955 2.646241 0.304898 13 6 0 2.420202 0.479585 -1.189394 14 1 0 2.668747 1.530009 -1.233270 15 1 0 2.903744 -0.101826 -1.960989 16 1 0 1.773845 -2.078435 -1.089423 17 8 0 -1.074601 -0.763980 -1.418412 18 16 0 -1.689009 0.175431 -0.561423 19 8 0 -1.916986 1.567952 -0.589136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474199 0.000000 3 C 2.526035 1.487531 0.000000 4 C 2.831950 2.528282 1.474957 0.000000 5 C 2.439875 2.881040 2.476147 1.352334 0.000000 6 C 1.350042 2.473155 2.877309 2.438314 1.456059 7 H 1.090652 2.187515 3.498087 3.922511 3.443283 8 H 3.396715 3.967239 3.474673 2.136220 1.087435 9 H 2.136107 3.473360 3.964776 3.395036 2.181885 10 C 2.442467 1.343610 2.486977 3.782132 4.222693 11 H 2.703819 2.137908 3.487762 4.665611 4.881894 12 H 3.452711 2.140486 2.771130 4.220824 4.923077 13 C 3.780092 2.485984 1.343543 2.442718 3.681410 14 H 4.220094 2.770923 2.141214 3.453532 4.607130 15 H 4.661826 3.485936 2.136040 2.700418 4.047956 16 H 3.920710 3.500007 2.189393 1.089456 2.132651 17 O 3.394375 3.338232 2.982215 2.732737 2.898057 18 S 2.826789 2.995509 3.297163 3.441284 3.364394 19 O 3.351625 3.257259 3.874201 4.458879 4.547264 6 7 8 9 10 6 C 0.000000 7 H 2.133081 0.000000 8 H 2.184843 4.309177 0.000000 9 H 1.088818 2.495470 2.460823 0.000000 10 C 3.677227 2.637445 5.307935 4.573362 0.000000 11 H 4.046952 2.438201 5.940024 4.765333 1.080392 12 H 4.602016 3.717812 6.004400 5.560216 1.080406 13 C 4.220252 4.657720 4.576224 5.306950 2.943177 14 H 4.921699 4.923777 5.564002 6.004860 2.701608 15 H 4.877438 5.611898 4.764998 5.936658 4.023426 16 H 3.440166 5.011116 2.492909 4.305332 4.660598 17 O 3.239102 4.163586 3.432209 3.922050 4.305136 18 S 3.057260 3.279175 4.060484 3.636341 3.728193 19 O 4.029313 3.480097 5.360868 4.617156 3.461611 11 12 13 14 15 11 H 0.000000 12 H 1.801230 0.000000 13 C 4.023370 2.700449 0.000000 14 H 3.724433 2.083072 1.080320 0.000000 15 H 5.103648 3.724165 1.080376 1.802134 0.000000 16 H 5.615797 4.926304 2.640310 3.720540 2.437885 17 O 4.955711 4.791108 3.716523 4.394236 4.069406 18 S 4.111779 4.374950 4.168029 4.612623 4.809266 19 O 3.626093 3.987086 4.511768 4.630907 5.282952 16 17 18 19 16 H 0.000000 17 O 3.154310 0.000000 18 S 4.165340 1.412239 0.000000 19 O 5.212357 2.614425 1.411331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2349280 0.9637478 0.8473381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0254804452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000280 -0.000139 0.000214 Rot= 1.000000 0.000069 -0.000019 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781965142482E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004998 -0.001369889 0.000862313 2 6 0.000914092 -0.000348776 0.000500276 3 6 0.001294536 -0.000511005 0.000711946 4 6 -0.001783809 -0.001937657 0.004820584 5 6 0.004539720 0.001882542 -0.002137378 6 6 0.000820822 0.000751987 0.000136456 7 1 -0.000053719 0.000091032 0.000005683 8 1 -0.000158978 -0.000120352 -0.000105036 9 1 -0.000196661 -0.000053061 0.000204060 10 6 -0.000039476 -0.000135757 -0.000023042 11 1 0.000003858 0.000048162 0.000000488 12 1 0.000087733 0.000103837 -0.000054445 13 6 -0.000327567 -0.000088789 0.000055589 14 1 0.000017717 -0.000031994 -0.000049454 15 1 0.000027127 0.000079900 -0.000030205 16 1 0.000271860 -0.000229895 -0.000263109 17 8 -0.002974769 0.000305087 -0.002354974 18 16 -0.002643418 0.001241102 -0.002528842 19 8 -0.000804066 0.000323526 0.000249090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820584 RMS 0.001312392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 66 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29703 NET REACTION COORDINATE UP TO THIS POINT = 5.76637 # 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 0.021297 0.046161 1.699930 2 6 0 0.933011 0.755169 0.783315 3 6 0 1.595229 -0.056324 -0.272816 4 6 0 1.314032 -1.504256 -0.282069 5 6 0 0.514593 -2.088139 0.626989 6 6 0 -0.154358 -1.289571 1.646989 7 1 0 -0.470995 0.657443 2.457371 8 1 0 0.315655 -3.159375 0.619714 9 1 0 -0.800867 -1.814624 2.350175 10 6 0 1.150355 2.072619 0.933963 11 1 0 0.670761 2.672102 1.694177 12 1 0 1.812497 2.646960 0.301495 13 6 0 2.418857 0.478418 -1.189627 14 1 0 2.661419 1.529559 -1.238811 15 1 0 2.901398 -0.100896 -1.963403 16 1 0 1.797676 -2.083711 -1.070994 17 8 0 -1.093115 -0.761703 -1.432959 18 16 0 -1.696683 0.179109 -0.569469 19 8 0 -1.922018 1.571610 -0.588142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474482 0.000000 3 C 2.525766 1.487437 0.000000 4 C 2.829006 2.526899 1.475013 0.000000 5 C 2.439216 2.878178 2.470970 1.344027 0.000000 6 C 1.348272 2.471693 2.875344 2.433829 1.457946 7 H 1.090749 2.187063 3.497523 3.919667 3.443820 8 H 3.395434 3.966302 3.473161 2.132930 1.089576 9 H 2.135718 3.473503 3.963960 3.390846 2.185089 10 C 2.442951 1.343729 2.487294 3.781475 4.220229 11 H 2.705069 2.138475 3.488268 4.664901 4.880898 12 H 3.453719 2.141149 2.772145 4.221565 4.920535 13 C 3.779508 2.485323 1.343449 2.444441 3.676075 14 H 4.219823 2.770571 2.141245 3.454683 4.601935 15 H 4.662254 3.485951 2.136854 2.704816 4.044268 16 H 3.920446 3.499335 2.188234 1.091825 2.128255 17 O 3.421922 3.364218 3.011758 2.769529 2.930452 18 S 2.849439 3.012833 3.313626 3.461318 3.385509 19 O 3.367304 3.270881 3.888525 4.475114 4.561510 6 7 8 9 10 6 C 0.000000 7 H 2.132566 0.000000 8 H 2.184577 4.308584 0.000000 9 H 1.090012 2.496281 2.459568 0.000000 10 C 3.676276 2.636716 5.307470 4.574230 0.000000 11 H 4.046961 2.438221 5.940260 4.767256 1.080424 12 H 4.601647 3.717569 6.004609 5.561699 1.080887 13 C 4.218247 4.656596 4.575009 5.306116 2.942824 14 H 4.919749 4.922840 5.562627 6.004315 2.701698 15 H 4.877040 5.611715 4.765800 5.937220 4.023065 16 H 3.439262 5.011003 2.492375 4.304559 4.659823 17 O 3.262819 4.187562 3.456434 3.937786 4.320747 18 S 3.073837 3.300435 4.075431 3.647161 3.735145 19 O 4.038166 3.495185 5.371063 4.621392 3.465153 11 12 13 14 15 11 H 0.000000 12 H 1.801043 0.000000 13 C 4.022986 2.700684 0.000000 14 H 3.724317 2.083697 1.079886 0.000000 15 H 5.103249 3.723732 1.080361 1.800280 0.000000 16 H 5.615502 4.925768 2.639023 3.718861 2.438473 17 O 4.968023 4.803114 3.732433 4.402738 4.083402 18 S 4.116296 4.377581 4.172751 4.611376 4.812879 19 O 3.625267 3.986783 4.516641 4.629582 5.287150 16 17 18 19 16 H 0.000000 17 O 3.199280 0.000000 18 S 4.193140 1.412458 0.000000 19 O 5.237426 2.616323 1.410738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2333419 0.9558073 0.8420537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6095507057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000279 -0.000122 0.000184 Rot= 1.000000 0.000062 -0.000013 -0.000062 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) = -0.824931011510E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068821 0.000381309 0.000806441 2 6 0.000876930 0.000088016 0.000610933 3 6 0.000997079 0.000223102 0.000438007 4 6 0.005346909 0.001080822 -0.001930747 5 6 -0.002765114 -0.002622565 0.003958740 6 6 0.000591475 -0.001066718 0.000608071 7 1 -0.000148497 0.000040366 -0.000020550 8 1 0.000356758 0.000456383 0.000067187 9 1 0.000286249 0.000114315 -0.000254073 10 6 0.000062123 -0.000212358 -0.000151088 11 1 0.000013029 -0.000043728 0.000019173 12 1 -0.000022561 -0.000082974 0.000072937 13 6 -0.000283405 -0.000386872 -0.000014816 14 1 0.000037202 0.000208865 0.000079020 15 1 -0.000025306 -0.000091424 0.000054747 16 1 -0.000356720 0.000185296 -0.000022085 17 8 -0.003139192 0.000872204 -0.001709932 18 16 -0.002137657 0.000385207 -0.002796472 19 8 -0.000758123 0.000470754 0.000184508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346909 RMS 0.001310123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 67 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29904 NET REACTION COORDINATE UP TO THIS POINT = 6.06541 # 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 0.029271 0.044012 1.705493 2 6 0 0.939224 0.753133 0.787654 3 6 0 1.603158 -0.058012 -0.267630 4 6 0 1.333399 -1.507906 -0.272097 5 6 0 0.517430 -2.091594 0.633171 6 6 0 -0.150067 -1.291367 1.650644 7 1 0 -0.461009 0.654444 2.465114 8 1 0 0.330179 -3.161443 0.627901 9 1 0 -0.796311 -1.815012 2.352815 10 6 0 1.151484 2.071466 0.933962 11 1 0 0.669939 2.671203 1.692772 12 1 0 1.810619 2.646142 0.299264 13 6 0 2.418282 0.478097 -1.190883 14 1 0 2.650389 1.532960 -1.247495 15 1 0 2.901187 -0.102376 -1.963519 16 1 0 1.823116 -2.090030 -1.053350 17 8 0 -1.111285 -0.757762 -1.445773 18 16 0 -1.704703 0.181911 -0.577232 19 8 0 -1.927259 1.574988 -0.586548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474210 0.000000 3 C 2.526014 1.487410 0.000000 4 C 2.831971 2.527992 1.474782 0.000000 5 C 2.439055 2.879973 2.475016 1.351298 0.000000 6 C 1.348483 2.472102 2.876585 2.438133 1.456423 7 H 1.090883 2.187296 3.498038 3.922752 3.442976 8 H 3.395098 3.964891 3.471848 2.133220 1.086125 9 H 2.134615 3.472345 3.963740 3.394133 2.181648 10 C 2.442374 1.343303 2.486465 3.781478 4.221797 11 H 2.704210 2.137931 3.487505 4.665388 4.881624 12 H 3.452790 2.140406 2.770714 4.220225 4.922395 13 C 3.779524 2.485531 1.343218 2.442406 3.680180 14 H 4.219877 2.770929 2.141967 3.454379 4.606931 15 H 4.661650 3.485706 2.136091 2.700811 4.047478 16 H 3.922146 3.500591 2.189711 1.090435 2.132879 17 O 3.445894 3.387563 3.040703 2.813666 2.958688 18 S 2.869933 3.029778 3.330971 3.489793 3.401732 19 O 3.380140 3.283383 3.902851 4.498334 4.572532 6 7 8 9 10 6 C 0.000000 7 H 2.132188 0.000000 8 H 2.184908 4.308401 0.000000 9 H 1.088522 2.494644 2.461135 0.000000 10 C 3.676454 2.636762 5.305803 4.572938 0.000000 11 H 4.046745 2.437801 5.938783 4.765676 1.080446 12 H 4.601575 3.717265 6.002311 5.560130 1.080533 13 C 4.219206 4.657009 4.573226 5.305634 2.942544 14 H 4.921238 4.923013 5.562185 6.004239 2.701010 15 H 4.877091 5.611589 4.762712 5.935937 4.022741 16 H 3.441351 5.012879 2.490661 4.305693 4.660316 17 O 3.285799 4.208589 3.486492 3.955535 4.334488 18 S 3.090449 3.320532 4.095254 3.660334 3.743251 19 O 4.047151 3.508552 5.385601 4.627202 3.469453 11 12 13 14 15 11 H 0.000000 12 H 1.801012 0.000000 13 C 4.022671 2.700038 0.000000 14 H 3.723298 2.082510 1.081579 0.000000 15 H 5.102909 3.723422 1.080330 1.802752 0.000000 16 H 5.616079 4.925550 2.639776 3.721308 2.437501 17 O 4.978054 4.813443 3.748355 4.408732 4.098478 18 S 4.121700 4.381571 4.178912 4.608841 4.818385 19 O 3.625248 3.987953 4.522402 4.625309 5.293722 16 17 18 19 16 H 0.000000 17 O 3.246482 0.000000 18 S 4.223022 1.410494 0.000000 19 O 5.264559 2.616449 1.410773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2311343 0.9475817 0.8363471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1342112162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000427 -0.000143 0.000256 Rot= 1.000000 0.000078 -0.000026 -0.000086 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) = -0.863983705511E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006161 0.000127006 0.000799664 2 6 0.000607692 -0.000575161 0.000343935 3 6 0.000916976 -0.000640340 0.000717869 4 6 -0.001280860 -0.001559806 0.003766339 5 6 0.004670085 0.001975424 -0.001721706 6 6 0.000528839 -0.000401240 0.000106470 7 1 -0.000103954 0.000058162 -0.000106629 8 1 -0.000533229 -0.000837707 -0.000006059 9 1 -0.000293052 -0.000187389 0.000317018 10 6 0.000069070 0.000259401 0.000042165 11 1 0.000024305 0.000010682 0.000023503 12 1 0.000114623 0.000062296 0.000004377 13 6 -0.000047351 0.000655013 -0.000330484 14 1 -0.000006404 -0.000644829 0.000091540 15 1 0.000074525 0.000059783 0.000022378 16 1 -0.000112040 0.000042162 -0.000041157 17 8 -0.002324087 -0.000120080 -0.002423769 18 16 -0.002642418 0.001604335 -0.001795208 19 8 -0.000668881 0.000112290 0.000189755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670085 RMS 0.001173695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 68 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29780 NET REACTION COORDINATE UP TO THIS POINT = 6.36321 # 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 0.038003 0.041704 1.712389 2 6 0 0.945893 0.750719 0.792722 3 6 0 1.610351 -0.061066 -0.261731 4 6 0 1.343711 -1.511293 -0.261051 5 6 0 0.531216 -2.093120 0.639246 6 6 0 -0.145119 -1.293491 1.653690 7 1 0 -0.454072 0.652333 2.470067 8 1 0 0.334512 -3.165312 0.634120 9 1 0 -0.796262 -1.817950 2.352857 10 6 0 1.152696 2.070998 0.934353 11 1 0 0.669371 2.671103 1.691674 12 1 0 1.810358 2.646042 0.298373 13 6 0 2.417537 0.477433 -1.191342 14 1 0 2.647069 1.530064 -1.249578 15 1 0 2.900006 -0.102362 -1.964836 16 1 0 1.838808 -2.093016 -1.039009 17 8 0 -1.130009 -0.755884 -1.460794 18 16 0 -1.712863 0.185675 -0.584843 19 8 0 -1.932684 1.578494 -0.586065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474026 0.000000 3 C 2.525864 1.487404 0.000000 4 C 2.830395 2.526934 1.474536 0.000000 5 C 2.439747 2.878008 2.470938 1.345067 0.000000 6 C 1.348972 2.471915 2.875653 2.435218 1.458057 7 H 1.090450 2.187023 3.497642 3.920754 3.443865 8 H 3.396400 3.966640 3.473709 2.134383 1.090098 9 H 2.136472 3.473786 3.964152 3.392055 2.185035 10 C 2.442522 1.343862 2.487119 3.781308 4.220569 11 H 2.704218 2.138330 3.487977 4.664795 4.881036 12 H 3.453007 2.141012 2.771670 4.220682 4.920575 13 C 3.779376 2.485343 1.343765 2.444089 3.676547 14 H 4.218493 2.769904 2.140636 3.453373 4.601299 15 H 4.661952 3.485746 2.136699 2.703706 4.044197 16 H 3.920474 3.498480 2.187504 1.090294 2.127519 17 O 3.474116 3.414316 3.070846 2.851195 2.992997 18 S 2.891978 3.047285 3.347990 3.511010 3.424499 19 O 3.395323 3.297343 3.917454 4.515217 4.588348 6 7 8 9 10 6 C 0.000000 7 H 2.132640 0.000000 8 H 2.184784 4.308941 0.000000 9 H 1.089899 2.496624 2.459286 0.000000 10 C 3.677167 2.636803 5.308343 4.575425 0.000000 11 H 4.047572 2.437919 5.940900 4.768317 1.080401 12 H 4.602249 3.717361 6.005221 5.562608 1.080586 13 C 4.218717 4.656462 4.576121 5.306471 2.942422 14 H 4.919120 4.921712 5.562624 6.003605 2.700984 15 H 4.877018 5.611396 4.766339 5.937012 4.022671 16 H 3.438871 5.010774 2.492405 4.303953 4.658746 17 O 3.310443 4.229850 3.512666 3.972821 4.351865 18 S 3.107536 3.336884 4.111779 3.672160 3.751510 19 O 4.057115 3.519091 5.397473 4.632985 3.474737 11 12 13 14 15 11 H 0.000000 12 H 1.801047 0.000000 13 C 4.022444 2.700145 0.000000 14 H 3.723469 2.083661 1.078939 0.000000 15 H 5.102735 3.723328 1.080385 1.800107 0.000000 16 H 5.614361 4.924233 2.639193 3.718109 2.438442 17 O 4.992000 4.828409 3.765469 4.420010 4.113656 18 S 4.127338 4.387091 4.184874 4.610668 4.823474 19 O 3.626649 3.991523 4.528037 4.627821 5.299167 16 17 18 19 16 H 0.000000 17 O 3.283245 0.000000 18 S 4.244181 1.411929 0.000000 19 O 5.282925 2.618923 1.410059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2292002 0.9393643 0.8306469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6800129537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000228 -0.000166 0.000211 Rot= 1.000000 0.000046 0.000003 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901693139554E-02 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370349 -0.000906001 0.000338582 2 6 0.000803977 0.000214717 0.000446148 3 6 0.000999032 0.000384829 0.000208754 4 6 0.003236886 0.000822879 -0.000869665 5 6 -0.001804465 -0.002102234 0.003118993 6 6 0.001039141 0.000089324 0.000695249 7 1 -0.000118568 0.000094844 0.000071956 8 1 0.000402229 0.000740321 -0.000014947 9 1 0.000262782 0.000177738 -0.000280632 10 6 0.000164035 -0.000457487 0.000074421 11 1 0.000002759 0.000001334 0.000010797 12 1 0.000019279 0.000024235 -0.000022208 13 6 -0.000273894 -0.000994294 0.000452973 14 1 0.000094076 0.000650605 -0.000046695 15 1 -0.000039927 -0.000038187 0.000002347 16 1 0.000104033 -0.000164712 -0.000445878 17 8 -0.002917494 0.001183100 -0.001117517 18 16 -0.001700225 -0.000146462 -0.002730205 19 8 -0.000644005 0.000425452 0.000107526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236886 RMS 0.001019782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 69 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29740 NET REACTION COORDINATE UP TO THIS POINT = 6.66061 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043942 0.038922 1.716002 2 6 0 0.951726 0.748890 0.796527 3 6 0 1.617868 -0.062617 -0.256963 4 6 0 1.359514 -1.514452 -0.251720 5 6 0 0.537500 -2.096093 0.646587 6 6 0 -0.137268 -1.294506 1.658978 7 1 0 -0.447638 0.650016 2.474389 8 1 0 0.349858 -3.166675 0.643470 9 1 0 -0.787907 -1.818020 2.357324 10 6 0 1.155227 2.069171 0.935783 11 1 0 0.670180 2.669891 1.691606 12 1 0 1.810858 2.645026 0.298118 13 6 0 2.418479 0.475781 -1.190939 14 1 0 2.638817 1.532900 -1.256837 15 1 0 2.900911 -0.103997 -1.964375 16 1 0 1.863290 -2.098865 -1.024010 17 8 0 -1.149079 -0.751099 -1.473967 18 16 0 -1.721814 0.188252 -0.593398 19 8 0 -1.938320 1.581820 -0.584423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474300 0.000000 3 C 2.525895 1.487323 0.000000 4 C 2.831189 2.527415 1.474652 0.000000 5 C 2.438347 2.878887 2.473585 1.349432 0.000000 6 C 1.346892 2.470869 2.875567 2.437109 1.456980 7 H 1.090980 2.187056 3.497777 3.922039 3.442743 8 H 3.394078 3.964508 3.471860 2.133217 1.086907 9 H 2.133424 3.471518 3.962788 3.392739 2.181892 10 C 2.442459 1.343110 2.486201 3.780773 4.220739 11 H 2.704583 2.137915 3.487354 4.664807 4.881012 12 H 3.453139 2.140526 2.770684 4.219868 4.921491 13 C 3.778833 2.485152 1.342818 2.442246 3.678195 14 H 4.219374 2.770786 2.141905 3.454451 4.605230 15 H 4.661317 3.485588 2.136158 2.701569 4.046144 16 H 3.922732 3.500716 2.189726 1.091678 2.132749 17 O 3.496188 3.437803 3.100177 2.893032 3.024947 18 S 2.910932 3.064967 3.365947 3.537023 3.443878 19 O 3.406150 3.309556 3.931650 4.535781 4.601317 6 7 8 9 10 6 C 0.000000 7 H 2.131289 0.000000 8 H 2.184849 4.307598 0.000000 9 H 1.088616 2.494131 2.459812 0.000000 10 C 3.675306 2.636377 5.305483 4.572395 0.000000 11 H 4.045922 2.437655 5.938578 4.765558 1.080465 12 H 4.600766 3.717126 6.002471 5.559918 1.080777 13 C 4.217557 4.656138 4.572935 5.304018 2.942388 14 H 4.919639 4.922168 5.562060 6.002771 2.701150 15 H 4.876119 5.611056 4.763269 5.934841 4.022561 16 H 3.442041 5.013535 2.492225 4.305942 4.659899 17 O 3.336824 4.247900 3.544765 3.993439 4.366994 18 S 3.127708 3.353814 4.132457 3.688370 3.762128 19 O 4.068156 3.527992 5.412180 4.640716 3.481174 11 12 13 14 15 11 H 0.000000 12 H 1.800993 0.000000 13 C 4.022405 2.700392 0.000000 14 H 3.723117 2.083320 1.081847 0.000000 15 H 5.102629 3.723469 1.080318 1.802425 0.000000 16 H 5.615970 4.924964 2.639109 3.720936 2.437302 17 O 5.003371 4.840989 3.783227 4.428538 4.130576 18 S 4.135385 4.394349 4.193060 4.611218 4.830588 19 O 3.628840 3.995701 4.535734 4.626524 5.307015 16 17 18 19 16 H 0.000000 17 O 3.330660 0.000000 18 S 4.274260 1.409187 0.000000 19 O 5.309700 2.618530 1.410315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2277358 0.9308188 0.8247572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2278255014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000513 -0.000132 0.000278 Rot= 1.000000 0.000072 -0.000021 -0.000080 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) = -0.935368065774E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067327 0.001730458 0.000725657 2 6 0.000389010 -0.000629910 0.000233272 3 6 0.000460573 -0.000733128 0.000869093 4 6 -0.000073655 -0.001159834 0.001946586 5 6 0.003295869 0.000999708 -0.000699258 6 6 0.000147757 -0.001800534 0.000131767 7 1 -0.000098118 0.000045401 -0.000099981 8 1 -0.000311666 -0.000569993 0.000015021 9 1 -0.000238593 -0.000227304 0.000320842 10 6 0.000242545 0.000479618 0.000087865 11 1 0.000022458 -0.000004363 0.000026455 12 1 0.000051092 -0.000010623 0.000070791 13 6 0.000347678 0.000961435 -0.000618553 14 1 -0.000029331 -0.000743605 0.000126299 15 1 0.000080134 0.000013602 0.000051288 16 1 -0.000448580 0.000299946 0.000294805 17 8 -0.001800684 -0.000386126 -0.002362765 18 16 -0.002559129 0.001854968 -0.001241773 19 8 -0.000544687 -0.000119716 0.000122590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295869 RMS 0.000952541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 70 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30013 NET REACTION COORDINATE UP TO THIS POINT = 6.96073 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052120 0.037765 1.722473 2 6 0 0.958226 0.746663 0.801353 3 6 0 1.624927 -0.065527 -0.251270 4 6 0 1.370623 -1.517640 -0.242026 5 6 0 0.550944 -2.098450 0.653965 6 6 0 -0.132688 -1.297901 1.662422 7 1 0 -0.442560 0.648651 2.478268 8 1 0 0.363149 -3.170613 0.652726 9 1 0 -0.786135 -1.821735 2.359163 10 6 0 1.157701 2.068688 0.936826 11 1 0 0.671221 2.669377 1.691672 12 1 0 1.812764 2.644356 0.298889 13 6 0 2.418442 0.475449 -1.191363 14 1 0 2.635568 1.530765 -1.258885 15 1 0 2.901499 -0.104807 -1.964139 16 1 0 1.874353 -2.101024 -1.012092 17 8 0 -1.168117 -0.749037 -1.489255 18 16 0 -1.730460 0.192118 -0.600723 19 8 0 -1.943977 1.585038 -0.584730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473779 0.000000 3 C 2.525876 1.487333 0.000000 4 C 2.831429 2.527010 1.474241 0.000000 5 C 2.440071 2.877893 2.470964 1.346111 0.000000 6 C 1.349727 2.472200 2.875791 2.436217 1.457812 7 H 1.090466 2.187202 3.497847 3.921792 3.444081 8 H 3.396290 3.965004 3.471434 2.132583 1.088487 9 H 2.136770 3.473648 3.963817 3.392678 2.184503 10 C 2.442171 1.343836 2.486915 3.781108 4.220569 11 H 2.703630 2.138193 3.487732 4.664704 4.880929 12 H 3.452648 2.141015 2.771538 4.220223 4.920617 13 C 3.779085 2.485298 1.343911 2.443678 3.676648 14 H 4.218027 2.769996 2.141222 3.453528 4.601723 15 H 4.661587 3.485579 2.136610 2.702841 4.044031 16 H 3.920815 3.498170 2.187307 1.089533 2.127714 17 O 3.524661 3.464872 3.130638 2.931132 3.060961 18 S 2.932346 3.082591 3.383359 3.559304 3.467815 19 O 3.420767 3.323684 3.946218 4.553090 4.618125 6 7 8 9 10 6 C 0.000000 7 H 2.133235 0.000000 8 H 2.184580 4.309123 0.000000 9 H 1.089423 2.497005 2.460133 0.000000 10 C 3.677706 2.636928 5.306817 4.575689 0.000000 11 H 4.048015 2.437740 5.939680 4.768597 1.080408 12 H 4.602760 3.717395 6.003370 5.562821 1.080493 13 C 4.218664 4.656342 4.573692 5.305902 2.942289 14 H 4.919210 4.921312 5.560675 6.003131 2.700852 15 H 4.876650 5.611187 4.763441 5.936112 4.022501 16 H 3.438931 5.011129 2.489856 4.303669 4.658151 17 O 3.362504 4.268630 3.577274 4.013342 4.385758 18 S 3.145608 3.368574 4.154791 3.702469 3.771875 19 O 4.079435 3.537376 5.428659 4.649000 3.488474 11 12 13 14 15 11 H 0.000000 12 H 1.800998 0.000000 13 C 4.022188 2.700343 0.000000 14 H 3.723021 2.084166 1.079535 0.000000 15 H 5.102470 3.723511 1.080382 1.800888 0.000000 16 H 5.613786 4.923524 2.639390 3.718903 2.438504 17 O 5.018667 4.857801 3.801515 4.440562 4.147569 18 S 4.142458 4.401955 4.200300 4.613822 4.837573 19 O 3.632775 4.002004 4.542014 4.629218 5.313848 16 17 18 19 16 H 0.000000 17 O 3.363358 0.000000 18 S 4.292132 1.411202 0.000000 19 O 5.324409 2.620693 1.409281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2254977 0.9223441 0.8187193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7413024703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000332 -0.000172 0.000274 Rot= 1.000000 0.000045 -0.000001 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967445451300E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052133 -0.002019365 0.000085511 2 6 0.000613629 0.000158479 0.000334073 3 6 0.000837365 0.000473257 -0.000083880 4 6 0.001728304 0.000715844 -0.000027693 5 6 -0.000428067 -0.000910243 0.002115092 6 6 0.001330095 0.001391979 0.000763597 7 1 -0.000046890 0.000032399 0.000043479 8 1 -0.000026505 -0.000023788 0.000022950 9 1 0.000108645 0.000124091 -0.000188314 10 6 0.000259876 -0.000447016 0.000196518 11 1 -0.000001654 0.000019171 0.000003515 12 1 0.000030177 0.000047442 -0.000050380 13 6 -0.000174010 -0.000810679 0.000623992 14 1 0.000048618 0.000333281 -0.000027452 15 1 -0.000041430 0.000019456 -0.000017345 16 1 0.000361825 -0.000330413 -0.000576101 17 8 -0.002551060 0.001215127 -0.000753372 18 16 -0.001408316 -0.000576973 -0.002526387 19 8 -0.000588467 0.000587952 0.000062196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551060 RMS 0.000826137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 71 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29884 NET REACTION COORDINATE UP TO THIS POINT = 7.25957 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056765 0.034560 1.724917 2 6 0 0.963208 0.745036 0.804431 3 6 0 1.631304 -0.066625 -0.247608 4 6 0 1.383761 -1.520275 -0.233483 5 6 0 0.560033 -2.100912 0.661978 6 6 0 -0.122208 -1.298055 1.669182 7 1 0 -0.438678 0.646515 2.480053 8 1 0 0.371928 -3.173572 0.662623 9 1 0 -0.775971 -1.821932 2.365039 10 6 0 1.161356 2.066473 0.939370 11 1 0 0.673732 2.667802 1.693034 12 1 0 1.815669 2.642603 0.300659 13 6 0 2.420845 0.473183 -1.189684 14 1 0 2.633556 1.529728 -1.260885 15 1 0 2.903100 -0.106230 -1.963476 16 1 0 1.896311 -2.106266 -0.999551 17 8 0 -1.187240 -0.744243 -1.502476 18 16 0 -1.740125 0.194368 -0.609822 19 8 0 -1.949760 1.588524 -0.582882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474351 0.000000 3 C 2.525919 1.487256 0.000000 4 C 2.830859 2.527007 1.474645 0.000000 5 C 2.437900 2.877892 2.472507 1.348153 0.000000 6 C 1.345734 2.469847 2.874945 2.436690 1.457563 7 H 1.090955 2.186938 3.497646 3.921676 3.442553 8 H 3.394099 3.965502 3.473855 2.135463 1.089029 9 H 2.133018 3.471248 3.962575 3.392308 2.182464 10 C 2.442515 1.343007 2.485936 3.780187 4.219672 11 H 2.704742 2.137859 3.487137 4.664290 4.880229 12 H 3.453135 2.140382 2.770290 4.219172 4.920173 13 C 3.778381 2.484976 1.342488 2.442077 3.676580 14 H 4.217866 2.769717 2.139995 3.452544 4.602004 15 H 4.661082 3.485562 2.136173 2.701997 4.044963 16 H 3.922983 3.500708 2.189928 1.092224 2.132217 17 O 3.545441 3.487721 3.158805 2.970289 3.094895 18 S 2.950485 3.100219 3.400860 3.583336 3.489486 19 O 3.430290 3.334890 3.959286 4.571551 4.632567 6 7 8 9 10 6 C 0.000000 7 H 2.130498 0.000000 8 H 2.185153 4.307343 0.000000 9 H 1.089068 2.494038 2.458216 0.000000 10 C 3.674264 2.636302 5.306398 4.572249 0.000000 11 H 4.045011 2.437715 5.939233 4.765600 1.080455 12 H 4.599675 3.717015 6.003607 5.559706 1.080742 13 C 4.216339 4.655522 4.574704 5.303135 2.942407 14 H 4.916898 4.920701 5.562002 6.000485 2.701220 15 H 4.875360 5.610619 4.765691 5.934242 4.022540 16 H 3.442348 5.013743 2.495137 4.306089 4.659542 17 O 3.391226 4.284284 3.608364 4.035867 4.402118 18 S 3.168413 3.383124 4.174075 3.720867 3.784623 19 O 4.091953 3.542925 5.442341 4.658243 3.496388 11 12 13 14 15 11 H 0.000000 12 H 1.800934 0.000000 13 C 4.022291 2.700694 0.000000 14 H 3.723138 2.084670 1.080094 0.000000 15 H 5.102490 3.723560 1.080298 1.800736 0.000000 16 H 5.615732 4.924308 2.639099 3.719177 2.437810 17 O 5.031556 4.872318 3.820764 4.452841 4.165389 18 S 4.153039 4.412086 4.210422 4.619108 4.845852 19 O 3.636942 4.008763 4.551306 4.633565 5.322451 16 17 18 19 16 H 0.000000 17 O 3.408273 0.000000 18 S 4.320703 1.408369 0.000000 19 O 5.349519 2.620858 1.410087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2244532 0.9137295 0.8127705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3075747830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000526 -0.000184 0.000337 Rot= 1.000000 0.000059 -0.000001 -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) = -0.995986733227E-02 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131041 0.002805479 0.000670453 2 6 0.000263356 -0.000623296 0.000180631 3 6 0.000091085 -0.001040683 0.001108731 4 6 0.000465344 -0.000935201 0.000814026 5 6 0.001853815 -0.000185917 0.000022868 6 6 -0.000166193 -0.002942136 0.000099944 7 1 -0.000094467 0.000073516 -0.000065591 8 1 0.000173330 0.000388969 -0.000038950 9 1 -0.000051208 -0.000142005 0.000207400 10 6 0.000304981 0.000528030 0.000159826 11 1 0.000015974 -0.000001245 0.000031964 12 1 0.000041000 0.000015825 0.000051077 13 6 0.000603268 0.000390941 -0.000677156 14 1 0.000081983 0.000167893 -0.000043250 15 1 0.000072178 -0.000064200 0.000033661 16 1 -0.000547087 0.000434245 0.000439701 17 8 -0.001440045 -0.000415880 -0.002123883 18 16 -0.002391617 0.002053235 -0.000906653 19 8 -0.000406739 -0.000507571 0.000035202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942136 RMS 0.000904604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 72 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 7.56077 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064214 0.034173 1.730761 2 6 0 0.969319 0.742969 0.808873 3 6 0 1.638206 -0.069913 -0.241828 4 6 0 1.393973 -1.523297 -0.224973 5 6 0 0.573046 -2.104079 0.670315 6 6 0 -0.117375 -1.302715 1.673090 7 1 0 -0.435213 0.645644 2.482831 8 1 0 0.394864 -3.176578 0.674861 9 1 0 -0.769168 -1.825934 2.370408 10 6 0 1.164935 2.065897 0.941251 11 1 0 0.676702 2.666667 1.694856 12 1 0 1.819476 2.641798 0.303050 13 6 0 2.421245 0.473041 -1.190052 14 1 0 2.624584 1.533441 -1.269036 15 1 0 2.907181 -0.108537 -1.960120 16 1 0 1.906074 -2.107752 -0.988700 17 8 0 -1.205953 -0.741327 -1.517600 18 16 0 -1.748978 0.198428 -0.616800 19 8 0 -1.955566 1.591104 -0.584500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.525746 1.487333 0.000000 4 C 2.831760 2.526881 1.473858 0.000000 5 C 2.440405 2.877831 2.470708 1.346390 0.000000 6 C 1.350396 2.472367 2.875548 2.436282 1.457540 7 H 1.090382 2.187309 3.497836 3.922044 3.444238 8 H 3.396053 3.963686 3.469522 2.131022 1.087209 9 H 2.136276 3.472750 3.962681 3.392163 2.183855 10 C 2.441887 1.343848 2.487036 3.780853 4.220478 11 H 2.703046 2.138038 3.487708 4.664335 4.880619 12 H 3.452392 2.141068 2.771846 4.219938 4.920550 13 C 3.778802 2.485287 1.344276 2.443775 3.676731 14 H 4.219251 2.771724 2.144492 3.456606 4.604502 15 H 4.661054 3.485354 2.136426 2.702236 4.043458 16 H 3.921193 3.497912 2.186860 1.089548 2.128216 17 O 3.573033 3.513890 3.188672 3.006988 3.131916 18 S 2.970805 3.117404 3.418424 3.604997 3.514256 19 O 3.444412 3.348996 3.973864 4.587828 4.650034 6 7 8 9 10 6 C 0.000000 7 H 2.133730 0.000000 8 H 2.184081 4.308963 0.000000 9 H 1.088506 2.496570 2.460506 0.000000 10 C 3.677969 2.637055 5.305423 4.574887 0.000000 11 H 4.048089 2.437580 5.938294 4.767638 1.080378 12 H 4.602997 3.717485 6.001771 5.561985 1.080457 13 C 4.218470 4.656094 4.572072 5.304800 2.942441 14 H 4.921202 4.922098 5.561894 6.004041 2.701750 15 H 4.875881 5.610722 4.761064 5.934515 4.022628 16 H 3.439121 5.011421 2.488690 4.303481 4.657611 17 O 3.417698 4.303623 3.646909 4.060020 4.421263 18 S 3.187343 3.396129 4.201798 3.739182 3.795504 19 O 4.104857 3.551604 5.462719 4.670672 3.505834 11 12 13 14 15 11 H 0.000000 12 H 1.801021 0.000000 13 C 4.022203 2.700923 0.000000 14 H 3.723319 2.085212 1.082605 0.000000 15 H 5.102513 3.724162 1.080450 1.803760 0.000000 16 H 5.613190 4.922839 2.639401 3.721980 2.437772 17 O 5.047641 4.890145 3.839082 4.461992 4.184987 18 S 4.161716 4.421542 4.218387 4.619060 4.855775 19 O 3.644329 4.017791 4.557766 4.631381 5.331736 16 17 18 19 16 H 0.000000 17 O 3.439704 0.000000 18 S 4.337762 1.410481 0.000000 19 O 5.362571 2.621607 1.408285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2221225 0.9052874 0.8066439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8115959030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000473 -0.000121 0.000328 Rot= 1.000000 0.000053 -0.000023 -0.000071 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) = -0.102174840341E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264901 -0.002961979 -0.000104443 2 6 0.000446132 0.000133231 0.000221862 3 6 0.000794807 0.001088462 -0.000603737 4 6 0.001531407 0.000631190 0.000194513 5 6 0.000147319 -0.000206722 0.001606983 6 6 0.001651599 0.002674773 0.000828744 7 1 0.000000770 -0.000001358 0.000059230 8 1 -0.000349840 -0.000661036 0.000020506 9 1 -0.000248977 -0.000082280 -0.000019243 10 6 0.000357288 -0.000503007 0.000239992 11 1 -0.000028549 0.000048429 -0.000014924 12 1 0.000011846 0.000049989 -0.000066117 13 6 -0.000249761 0.000206330 0.000684114 14 1 -0.000142729 -0.001263982 0.000276351 15 1 -0.000059845 0.000186086 -0.000011925 16 1 0.000319168 -0.000360143 -0.000545273 17 8 -0.002163343 0.001110685 -0.000506397 18 16 -0.001145309 -0.001167757 -0.002321181 19 8 -0.000607085 0.001079088 0.000060946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961979 RMS 0.000907903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 73 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29869 NET REACTION COORDINATE UP TO THIS POINT = 7.85946 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068412 0.030669 1.733353 2 6 0 0.973359 0.741406 0.811597 3 6 0 1.642284 -0.069806 -0.239962 4 6 0 1.406311 -1.525569 -0.217254 5 6 0 0.583990 -2.106209 0.679018 6 6 0 -0.107176 -1.302843 1.680227 7 1 0 -0.431074 0.643449 2.485299 8 1 0 0.408468 -3.180612 0.687766 9 1 0 -0.763481 -1.828498 2.374386 10 6 0 1.169210 2.063536 0.944153 11 1 0 0.680888 2.665104 1.697171 12 1 0 1.822895 2.639955 0.304691 13 6 0 2.423694 0.470466 -1.188152 14 1 0 2.632359 1.523136 -1.261189 15 1 0 2.906258 -0.108349 -1.962069 16 1 0 1.925308 -2.112989 -0.977238 17 8 0 -1.224352 -0.737058 -1.530419 18 16 0 -1.758599 0.200557 -0.625904 19 8 0 -1.960939 1.595135 -0.582711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474352 0.000000 3 C 2.526092 1.487044 0.000000 4 C 2.831381 2.526887 1.474940 0.000000 5 C 2.437968 2.877168 2.472134 1.347835 0.000000 6 C 1.346071 2.470026 2.875434 2.437352 1.457918 7 H 1.091059 2.187078 3.497799 3.922298 3.442909 8 H 3.394291 3.964425 3.472765 2.133992 1.088681 9 H 2.135292 3.473231 3.964281 3.393577 2.183363 10 C 2.442774 1.343114 2.485372 3.779783 4.218952 11 H 2.704937 2.137848 3.486617 4.664011 4.879697 12 H 3.453645 2.140830 2.769850 4.218715 4.919459 13 C 3.778355 2.485130 1.342221 2.441693 3.675607 14 H 4.215277 2.767638 2.135560 3.447839 4.596995 15 H 4.661420 3.485886 2.136532 2.702357 4.044714 16 H 3.923089 3.500529 2.190497 1.091785 2.131282 17 O 3.593445 3.535651 3.213737 3.044099 3.166431 18 S 2.988800 3.134090 3.433373 3.628107 3.537190 19 O 3.453980 3.359026 3.984058 4.605510 4.665680 6 7 8 9 10 6 C 0.000000 7 H 2.130986 0.000000 8 H 2.185608 4.308062 0.000000 9 H 1.090370 2.496661 2.458935 0.000000 10 C 3.674708 2.636796 5.305238 4.574800 0.000000 11 H 4.045483 2.438175 5.938477 4.768362 1.080453 12 H 4.600318 3.717724 6.002196 5.562378 1.080960 13 C 4.216340 4.655520 4.572808 5.304243 2.942503 14 H 4.913566 4.918805 5.556021 5.998549 2.701179 15 H 4.875851 5.610889 4.764387 5.935549 4.022505 16 H 3.442302 5.013945 2.492561 4.306263 4.659054 17 O 3.446221 4.319847 3.682037 4.080581 4.438015 18 S 3.210241 3.411460 4.225425 3.756204 3.808915 19 O 4.117718 3.557932 5.480507 4.679700 3.514050 11 12 13 14 15 11 H 0.000000 12 H 1.801059 0.000000 13 C 4.022300 2.701152 0.000000 14 H 3.723469 2.086742 1.075635 0.000000 15 H 5.102387 3.723580 1.080205 1.796663 0.000000 16 H 5.615266 4.923851 2.639529 3.715098 2.439413 17 O 5.061816 4.904851 3.857914 4.478301 4.200421 18 S 4.173938 4.432129 4.228539 4.629612 4.862268 19 O 3.649924 4.024492 4.566885 4.643694 5.337986 16 17 18 19 16 H 0.000000 17 O 3.481314 0.000000 18 S 4.364298 1.408080 0.000000 19 O 5.385977 2.622944 1.409842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2211370 0.8969796 0.8008986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3981590563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000606 -0.000298 0.000426 Rot= 1.000000 0.000047 0.000021 -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) = -0.104533519966E-01 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878521 0.002160594 0.000610873 2 6 0.000204641 -0.000437136 0.000231955 3 6 -0.000216857 -0.001864218 0.001277713 4 6 0.000145042 -0.000392651 0.000663072 5 6 0.001715351 -0.000047971 0.000299081 6 6 -0.000289821 -0.002669531 0.000244481 7 1 -0.000067197 -0.000002210 -0.000145767 8 1 -0.000122315 0.000199043 -0.000038564 9 1 0.000413761 0.000326277 -0.000198816 10 6 0.000316226 0.000446251 0.000177354 11 1 0.000009800 0.000005884 0.000022128 12 1 -0.000057898 -0.000063997 0.000102333 13 6 0.000676217 -0.001228818 -0.000476552 14 1 0.000401990 0.002473231 -0.000440136 15 1 0.000015531 -0.000261081 -0.000034929 16 1 -0.000367603 0.000416828 0.000289064 17 8 -0.001259425 -0.000197982 -0.001684142 18 16 -0.002092301 0.001904586 -0.000854790 19 8 -0.000303662 -0.000767099 -0.000044359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669531 RMS 0.000897667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 74 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29620 NET REACTION COORDINATE UP TO THIS POINT = 8.15566 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074127 0.029894 1.736917 2 6 0 0.978594 0.739497 0.814936 3 6 0 1.649638 -0.073835 -0.234211 4 6 0 1.416003 -1.528382 -0.209095 5 6 0 0.596236 -2.109437 0.687382 6 6 0 -0.099439 -1.306152 1.685190 7 1 0 -0.429997 0.642202 2.485135 8 1 0 0.419764 -3.184590 0.699153 9 1 0 -0.748998 -1.828878 2.383458 10 6 0 1.173279 2.062211 0.947145 11 1 0 0.684203 2.663462 1.699858 12 1 0 1.829016 2.637422 0.310273 13 6 0 2.425392 0.469967 -1.187807 14 1 0 2.619842 1.534019 -1.274420 15 1 0 2.911523 -0.111578 -1.957752 16 1 0 1.937277 -2.114021 -0.966863 17 8 0 -1.242294 -0.733060 -1.544622 18 16 0 -1.767925 0.204219 -0.633080 19 8 0 -1.967259 1.597438 -0.584173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473651 0.000000 3 C 2.525537 1.487454 0.000000 4 C 2.831222 2.526508 1.473405 0.000000 5 C 2.439438 2.877306 2.470357 1.346593 0.000000 6 C 1.348265 2.470664 2.874366 2.436035 1.457687 7 H 1.090363 2.187043 3.497489 3.921482 3.443339 8 H 3.395486 3.965369 3.472830 2.135516 1.089603 9 H 2.133210 3.470070 3.960533 3.390997 2.182897 10 C 2.441759 1.343486 2.487009 3.779969 4.219372 11 H 2.703563 2.138082 3.487905 4.663817 4.879899 12 H 3.451689 2.140099 2.771201 4.218323 4.918804 13 C 3.778376 2.485327 1.344195 2.443388 3.676339 14 H 4.220332 2.773151 2.146748 3.458677 4.606345 15 H 4.660623 3.485447 2.136439 2.702169 4.043356 16 H 3.921495 3.498063 2.186749 1.090372 2.129539 17 O 3.617120 3.559253 3.242688 3.079401 3.202568 18 S 3.006731 3.150656 3.451977 3.649529 3.561723 19 O 3.465820 3.372183 3.999697 4.621461 4.682871 6 7 8 9 10 6 C 0.000000 7 H 2.131963 0.000000 8 H 2.184117 4.307686 0.000000 9 H 1.087542 2.493660 2.457812 0.000000 10 C 3.675649 2.636727 5.306430 4.571512 0.000000 11 H 4.046251 2.437949 5.938944 4.764714 1.080404 12 H 4.600122 3.716728 6.002753 5.558066 1.080031 13 C 4.217047 4.655471 4.575909 5.302393 2.942966 14 H 4.921418 4.922510 5.567818 6.003185 2.703125 15 H 4.874826 5.610096 4.765648 5.932507 4.023094 16 H 3.440094 5.011690 2.494909 4.303723 4.657041 17 O 3.473650 4.334756 3.715771 4.107794 4.456168 18 S 3.231013 3.421278 4.247923 3.777724 3.820985 19 O 4.131537 3.563187 5.496598 4.693681 3.524759 11 12 13 14 15 11 H 0.000000 12 H 1.800616 0.000000 13 C 4.022657 2.701439 0.000000 14 H 3.724066 2.086662 1.085136 0.000000 15 H 5.102932 3.724616 1.080432 1.805550 0.000000 16 H 5.613015 4.921281 2.638952 3.724068 2.437374 17 O 5.076850 4.922777 3.876404 4.486507 4.220321 18 S 4.183708 4.443915 4.238189 4.629490 4.873573 19 O 3.658341 4.036497 4.575036 4.639177 5.348829 16 17 18 19 16 H 0.000000 17 O 3.514332 0.000000 18 S 4.383397 1.409145 0.000000 19 O 5.400628 2.622834 1.408257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2194980 0.8886904 0.7948646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9321874972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000431 -0.000048 0.000323 Rot= 1.000000 0.000053 -0.000033 -0.000064 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) = -0.106792266960E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266955 -0.000615553 0.000104473 2 6 0.000381884 -0.000207362 0.000103257 3 6 0.000788315 0.001430217 -0.000544425 4 6 0.001357919 -0.000267309 0.000267402 5 6 0.000007894 -0.000928912 0.001148382 6 6 0.001239782 0.000685281 0.000427556 7 1 -0.000064613 0.000108590 0.000088587 8 1 0.000198667 0.000544860 -0.000218043 9 1 -0.000618585 -0.000465224 0.000319732 10 6 0.000352528 -0.000246011 0.000329815 11 1 -0.000062161 0.000016295 -0.000029100 12 1 0.000125685 0.000224793 -0.000210064 13 6 -0.000245707 0.001352530 0.000324010 14 1 -0.000334480 -0.002517746 0.000500107 15 1 0.000022582 0.000230010 0.000074362 16 1 -0.000034855 -0.000196690 -0.000288632 17 8 -0.001577592 0.000575749 -0.000758240 18 16 -0.001310628 -0.000373483 -0.001658747 19 8 -0.000493590 0.000649967 0.000019568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517746 RMS 0.000713876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 75 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29442 NET REACTION COORDINATE UP TO THIS POINT = 8.45008 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080814 0.027739 1.742034 2 6 0 0.983930 0.737767 0.818685 3 6 0 1.653721 -0.074011 -0.231809 4 6 0 1.427292 -1.530733 -0.201513 5 6 0 0.607556 -2.112068 0.696131 6 6 0 -0.091469 -1.308675 1.691683 7 1 0 -0.425541 0.641106 2.488317 8 1 0 0.441027 -3.186534 0.709868 9 1 0 -0.745872 -1.833986 2.387300 10 6 0 1.178212 2.060811 0.949833 11 1 0 0.689209 2.661777 1.702846 12 1 0 1.831712 2.637941 0.310285 13 6 0 2.427076 0.468332 -1.186450 14 1 0 2.625503 1.524395 -1.267572 15 1 0 2.912705 -0.112101 -1.957375 16 1 0 1.951629 -2.117852 -0.956530 17 8 0 -1.260689 -0.729136 -1.558151 18 16 0 -1.777668 0.206878 -0.641679 19 8 0 -1.973018 1.600621 -0.584478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473883 0.000000 3 C 2.525955 1.486991 0.000000 4 C 2.831821 2.526552 1.474526 0.000000 5 C 2.439292 2.877192 2.471681 1.347472 0.000000 6 C 1.348413 2.471140 2.875745 2.437239 1.457807 7 H 1.090667 2.187149 3.497686 3.922379 3.443717 8 H 3.395094 3.963170 3.470617 2.131903 1.087381 9 H 2.136772 3.473712 3.964251 3.393605 2.183838 10 C 2.442386 1.343649 2.485931 3.779792 4.219352 11 H 2.703672 2.137854 3.486792 4.663528 4.879523 12 H 3.453795 2.141930 2.771323 4.219400 4.920368 13 C 3.778239 2.485123 1.342965 2.442526 3.676034 14 H 4.215821 2.768757 2.138239 3.450507 4.599141 15 H 4.660986 3.485536 2.136368 2.702225 4.044091 16 H 3.922468 3.498912 2.188893 1.090728 2.130223 17 O 3.641938 3.583220 3.268357 3.115809 3.237998 18 S 3.027893 3.168742 3.467178 3.672166 3.585602 19 O 3.479201 3.384807 4.010237 4.638334 4.699295 6 7 8 9 10 6 C 0.000000 7 H 2.132575 0.000000 8 H 2.184917 4.308671 0.000000 9 H 1.089989 2.497778 2.460059 0.000000 10 C 3.676394 2.637142 5.304305 4.575790 0.000000 11 H 4.046490 2.437774 5.937200 4.768629 1.080423 12 H 4.602463 3.718381 6.001514 5.563816 1.081278 13 C 4.217165 4.655232 4.571484 5.304711 2.942678 14 H 4.915833 4.918919 5.556533 6.000248 2.701717 15 H 4.875703 5.610293 4.761881 5.935172 4.022670 16 H 3.441227 5.012958 2.490157 4.305611 4.657640 17 O 3.502051 4.353038 3.752140 4.129445 4.474598 18 S 3.253421 3.437103 4.273702 3.795318 3.834997 19 O 4.145496 3.571753 5.515414 4.704665 3.534987 11 12 13 14 15 11 H 0.000000 12 H 1.801418 0.000000 13 C 4.022365 2.702199 0.000000 14 H 3.723742 2.087995 1.077600 0.000000 15 H 5.102505 3.724723 1.080307 1.799009 0.000000 16 H 5.613452 4.923085 2.639557 3.717098 2.438933 17 O 5.092593 4.938745 3.895088 4.501703 4.237609 18 S 4.196285 4.454652 4.247941 4.638481 4.881844 19 O 3.666791 4.043835 4.583151 4.649604 5.356170 16 17 18 19 16 H 0.000000 17 O 3.550981 0.000000 18 S 4.405809 1.408300 0.000000 19 O 5.419254 2.623589 1.408529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2178525 0.8803271 0.7888560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4818349431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000612 -0.000255 0.000402 Rot= 1.000000 0.000037 0.000017 -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) = -0.108989449408E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105308 -0.000863592 0.000122340 2 6 0.000318458 0.000158842 0.000264382 3 6 0.000115091 -0.000937094 0.000678031 4 6 0.000289393 0.000108731 0.000590251 5 6 0.001266497 0.000494866 0.000425447 6 6 0.000504846 0.000330252 0.000592414 7 1 0.000030951 -0.000040421 0.000000169 8 1 -0.000347052 -0.000508109 0.000045240 9 1 0.000274210 0.000337742 -0.000294658 10 6 0.000343104 -0.000071217 0.000037097 11 1 0.000015375 0.000036591 -0.000004286 12 1 -0.000207494 -0.000227029 0.000191150 13 6 0.000367737 -0.000973721 0.000024665 14 1 0.000200351 0.001388093 -0.000277572 15 1 -0.000040097 -0.000074585 -0.000065261 16 1 -0.000096759 0.000067575 -0.000092967 17 8 -0.001242447 0.000198337 -0.001019559 18 16 -0.001502498 0.000426410 -0.001202774 19 8 -0.000394972 0.000148328 -0.000014110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502498 RMS 0.000534317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001625693 Current lowest Hessian eigenvalue = 0.0000166314 Pt 76 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29576 NET REACTION COORDINATE UP TO THIS POINT = 8.74584 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085776 0.025452 1.744886 2 6 0 0.989055 0.735894 0.822087 3 6 0 1.660770 -0.076925 -0.226739 4 6 0 1.437659 -1.533106 -0.193739 5 6 0 0.619585 -2.114332 0.704648 6 6 0 -0.081234 -1.309917 1.698418 7 1 0 -0.422664 0.639388 2.489494 8 1 0 0.449511 -3.190189 0.720160 9 1 0 -0.734729 -1.834340 2.394149 10 6 0 1.182573 2.058838 0.953012 11 1 0 0.692172 2.660937 1.704349 12 1 0 1.837226 2.634603 0.315194 13 6 0 2.429654 0.466814 -1.185180 14 1 0 2.620165 1.527919 -1.273741 15 1 0 2.915861 -0.113665 -1.955672 16 1 0 1.961393 -2.119328 -0.948574 17 8 0 -1.278764 -0.725041 -1.572023 18 16 0 -1.788075 0.209639 -0.650279 19 8 0 -1.979112 1.603937 -0.584305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473839 0.000000 3 C 2.525548 1.487250 0.000000 4 C 2.831070 2.526165 1.473544 0.000000 5 C 2.438386 2.876472 2.470340 1.346910 0.000000 6 C 1.346574 2.469578 2.874209 2.436617 1.458016 7 H 1.090811 2.186895 3.497388 3.921768 3.443100 8 H 3.394513 3.964294 3.472201 2.134847 1.089327 9 H 2.133916 3.471155 3.961815 3.392222 2.183340 10 C 2.442271 1.343418 2.486357 3.779176 4.218293 11 H 2.704652 2.138298 3.487574 4.663527 4.879331 12 H 3.452429 2.140427 2.770778 4.217637 4.917999 13 C 3.778075 2.485326 1.343667 2.442681 3.675611 14 H 4.218132 2.771338 2.142936 3.454649 4.602427 15 H 4.660780 3.485725 2.136776 2.702648 4.043867 16 H 3.920810 3.497567 2.186968 1.089830 2.129230 17 O 3.664300 3.606813 3.297075 3.151443 3.273697 18 S 3.046646 3.187045 3.486551 3.694719 3.610193 19 O 3.490058 3.397272 4.025158 4.654880 4.715946 6 7 8 9 10 6 C 0.000000 7 H 2.131236 0.000000 8 H 2.184972 4.307772 0.000000 9 H 1.089090 2.495157 2.458249 0.000000 10 C 3.674418 2.636740 5.305082 4.572719 0.000000 11 H 4.045476 2.438436 5.938282 4.766486 1.080520 12 H 4.599242 3.716929 6.001496 5.559537 1.080226 13 C 4.216214 4.654967 4.574380 5.302850 2.943063 14 H 4.917783 4.920389 5.563086 6.001126 2.703142 15 H 4.875035 5.610021 4.765287 5.933673 4.022997 16 H 3.440064 5.011442 2.493433 4.303962 4.656142 17 O 3.531564 4.369267 3.783913 4.154159 4.492657 18 S 3.277001 3.450681 4.294616 3.815223 3.849004 19 O 4.159725 3.577866 5.530234 4.716082 3.544931 11 12 13 14 15 11 H 0.000000 12 H 1.800442 0.000000 13 C 4.022735 2.702111 0.000000 14 H 3.724232 2.088650 1.081703 0.000000 15 H 5.102839 3.724683 1.080283 1.802017 0.000000 16 H 5.612473 4.920608 2.638821 3.720500 2.438839 17 O 5.107255 4.955622 3.914400 4.512920 4.256271 18 S 4.207703 4.467147 4.259284 4.643183 4.892402 19 O 3.673002 4.054110 4.592528 4.651284 5.365777 16 17 18 19 16 H 0.000000 17 O 3.582087 0.000000 18 S 4.423978 1.408062 0.000000 19 O 5.433505 2.624921 1.408870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167086 0.8718894 0.7828035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0420636642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000405 -0.000108 0.000302 Rot= 1.000000 0.000042 -0.000021 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110985706211E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573953 0.001284019 0.000464286 2 6 0.000366953 -0.000108569 0.000145195 3 6 0.000569412 0.000586241 -0.000045243 4 6 0.000409338 -0.000175319 0.000454244 5 6 0.000343737 -0.000553447 0.000754269 6 6 0.000199118 -0.001490415 0.000265989 7 1 -0.000035810 0.000011568 -0.000042979 8 1 0.000130463 0.000427263 -0.000073367 9 1 -0.000003514 -0.000055120 0.000041784 10 6 0.000165957 -0.000075580 0.000246349 11 1 0.000002305 -0.000063459 -0.000007451 12 1 0.000108206 0.000125680 -0.000135635 13 6 -0.000034043 0.000384001 0.000178812 14 1 -0.000105298 -0.000730171 0.000177551 15 1 0.000016509 0.000016171 0.000040194 16 1 0.000196667 -0.000286247 -0.000384324 17 8 -0.001119941 0.000233453 -0.000927701 18 16 -0.001501861 0.000891909 -0.001059451 19 8 -0.000282150 -0.000421980 -0.000092524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501861 RMS 0.000508763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 77 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29986 NET REACTION COORDINATE UP TO THIS POINT = 9.04570 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094462 0.024391 1.751653 2 6 0 0.995492 0.734501 0.826488 3 6 0 1.666154 -0.077851 -0.223061 4 6 0 1.447030 -1.535045 -0.187077 5 6 0 0.630414 -2.117004 0.712471 6 6 0 -0.073045 -1.313582 1.704558 7 1 0 -0.416824 0.637937 2.494027 8 1 0 0.464628 -3.192349 0.729041 9 1 0 -0.724145 -1.837488 2.401404 10 6 0 1.187861 2.057976 0.955964 11 1 0 0.698533 2.658802 1.708678 12 1 0 1.840446 2.634858 0.315708 13 6 0 2.432505 0.465129 -1.182891 14 1 0 2.622666 1.523763 -1.270492 15 1 0 2.918474 -0.115469 -1.953455 16 1 0 1.976864 -2.122901 -0.939842 17 8 0 -1.297482 -0.720717 -1.586017 18 16 0 -1.798555 0.212655 -0.658345 19 8 0 -1.986126 1.605383 -0.587233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473785 0.000000 3 C 2.525899 1.487030 0.000000 4 C 2.831953 2.526270 1.474016 0.000000 5 C 2.439819 2.877041 2.471057 1.347117 0.000000 6 C 1.349240 2.471320 2.875336 2.436792 1.457593 7 H 1.090399 2.187383 3.497673 3.922259 3.443885 8 H 3.395611 3.963770 3.471349 2.133318 1.088176 9 H 2.135155 3.471691 3.962028 3.392006 2.182992 10 C 2.442153 1.343635 2.486085 3.779353 4.219063 11 H 2.703122 2.137609 3.486713 4.662883 4.879076 12 H 3.453251 2.141542 2.771180 4.218490 4.919532 13 C 3.777862 2.484990 1.342905 2.442028 3.675233 14 H 4.215839 2.769108 2.139438 3.451408 4.599608 15 H 4.660733 3.485455 2.136349 2.701931 4.043331 16 H 3.924085 3.499680 2.189189 1.092224 2.131455 17 O 3.692254 3.632571 3.324766 3.186300 3.308995 18 S 3.070350 3.206829 3.504009 3.716231 3.634053 19 O 3.506961 3.412784 4.037951 4.670008 4.731985 6 7 8 9 10 6 C 0.000000 7 H 2.133042 0.000000 8 H 2.184146 4.308506 0.000000 9 H 1.088119 2.496147 2.458786 0.000000 10 C 3.676639 2.637643 5.304760 4.573805 0.000000 11 H 4.046626 2.438174 5.937202 4.766603 1.080282 12 H 4.602231 3.718607 6.001672 5.561397 1.081013 13 C 4.216510 4.654918 4.572217 5.302231 2.942958 14 H 4.916127 4.918820 5.558505 5.998498 2.702066 15 H 4.875010 5.609985 4.762808 5.932859 4.022886 16 H 3.442379 5.014322 2.493140 4.305907 4.657933 17 O 3.560705 4.389562 3.817524 4.180361 4.512176 18 S 3.300015 3.468068 4.317510 3.836601 3.863921 19 O 4.175230 3.590658 5.545900 4.730529 3.558158 11 12 13 14 15 11 H 0.000000 12 H 1.801362 0.000000 13 C 4.022440 2.702602 0.000000 14 H 3.723715 2.088643 1.079139 0.000000 15 H 5.102542 3.724990 1.080292 1.800285 0.000000 16 H 5.613686 4.922529 2.639050 3.718138 2.437996 17 O 5.124475 4.972227 3.934660 4.528224 4.275000 18 S 4.221597 4.478635 4.270920 4.651980 4.902585 19 O 3.686230 4.064207 4.602096 4.659879 5.374291 16 17 18 19 16 H 0.000000 17 O 3.620083 0.000000 18 S 4.448354 1.408131 0.000000 19 O 5.452497 2.623460 1.407100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150535 0.8632433 0.7764545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5666994308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000652 -0.000201 0.000421 Rot= 1.000000 0.000033 -0.000007 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112741217308E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012316 -0.001906284 -0.000186867 2 6 0.000262191 0.000087692 0.000343383 3 6 -0.000011978 -0.000600000 0.000643602 4 6 0.000881420 -0.000454401 0.000033203 5 6 0.000573854 0.000080729 0.000194887 6 6 0.001100453 0.002007717 0.000460792 7 1 0.000081867 -0.000019166 0.000081660 8 1 -0.000010893 -0.000182945 0.000023273 9 1 -0.000318242 -0.000176777 0.000177932 10 6 0.000313242 -0.000181758 0.000018077 11 1 -0.000014375 0.000095646 0.000023667 12 1 -0.000145267 -0.000126854 0.000127009 13 6 0.000393652 -0.000239540 -0.000212902 14 1 0.000127915 0.000610534 -0.000145298 15 1 0.000002525 -0.000027768 -0.000026727 16 1 -0.000535897 0.000400739 0.000388607 17 8 -0.001090100 0.000264781 -0.000666550 18 16 -0.001081573 -0.000861043 -0.001353763 19 8 -0.000516476 0.001228697 0.000076018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007717 RMS 0.000597568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 78 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 9.34771 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099252 0.021474 1.754429 2 6 0 1.000619 0.732350 0.830193 3 6 0 1.672595 -0.080419 -0.218446 4 6 0 1.456997 -1.537910 -0.179657 5 6 0 0.641897 -2.119038 0.721575 6 6 0 -0.062602 -1.313854 1.712425 7 1 0 -0.412335 0.636321 2.496266 8 1 0 0.480762 -3.195096 0.742103 9 1 0 -0.717962 -1.839948 2.407353 10 6 0 1.192118 2.055811 0.958987 11 1 0 0.702526 2.657845 1.710896 12 1 0 1.844237 2.632492 0.318726 13 6 0 2.434444 0.464324 -1.182383 14 1 0 2.619030 1.525685 -1.275309 15 1 0 2.921487 -0.116755 -1.951918 16 1 0 1.978970 -2.123635 -0.933812 17 8 0 -1.314063 -0.717037 -1.599265 18 16 0 -1.809246 0.214653 -0.668440 19 8 0 -1.991295 1.610193 -0.584921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473777 0.000000 3 C 2.525476 1.487209 0.000000 4 C 2.831226 2.526294 1.473861 0.000000 5 C 2.437835 2.875915 2.470211 1.346965 0.000000 6 C 1.345757 2.468951 2.874114 2.437080 1.458226 7 H 1.090907 2.186654 3.497186 3.922021 3.442809 8 H 3.393623 3.962681 3.470495 2.132825 1.088250 9 H 2.135191 3.472415 3.963019 3.393272 2.183794 10 C 2.442460 1.343432 2.486098 3.779087 4.217637 11 H 2.704863 2.138230 3.487333 4.663452 4.878631 12 H 3.453061 2.140988 2.770903 4.217890 4.917818 13 C 3.778109 2.485590 1.343999 2.443318 3.675872 14 H 4.217967 2.771602 2.142958 3.454908 4.602239 15 H 4.660593 3.485808 2.136814 2.702836 4.043913 16 H 3.919371 3.496502 2.186399 1.088245 2.127930 17 O 3.713506 3.655235 3.351429 3.219922 3.343304 18 S 3.090304 3.226337 3.523178 3.738815 3.658737 19 O 3.516671 3.424136 4.051736 4.686738 4.748452 6 7 8 9 10 6 C 0.000000 7 H 2.130704 0.000000 8 H 2.185369 4.307489 0.000000 9 H 1.090503 2.496641 2.458947 0.000000 10 C 3.673776 2.636750 5.303309 4.574178 0.000000 11 H 4.044727 2.438499 5.936721 4.767911 1.080516 12 H 4.599139 3.717324 5.999925 5.561469 1.080627 13 C 4.216286 4.654695 4.572951 5.304106 2.943071 14 H 4.917386 4.919850 5.561288 6.002083 2.703551 15 H 4.874961 5.609619 4.763515 5.934494 4.022949 16 H 3.438942 5.010102 2.490250 4.303173 4.655060 17 O 3.590214 4.406593 3.852814 4.203481 4.529270 18 S 3.324999 3.484899 4.342829 3.856525 3.878990 19 O 4.188998 3.596561 5.564429 4.741155 3.565999 11 12 13 14 15 11 H 0.000000 12 H 1.800635 0.000000 13 C 4.022703 2.702337 0.000000 14 H 3.724540 2.089563 1.081293 0.000000 15 H 5.102783 3.724869 1.080299 1.801912 0.000000 16 H 5.611268 4.920136 2.639465 3.720730 2.439764 17 O 5.139419 4.987273 3.952305 4.539161 4.292387 18 S 4.235496 4.490921 4.281983 4.657975 4.912940 19 O 3.691209 4.070992 4.610547 4.662497 5.383906 16 17 18 19 16 H 0.000000 17 O 3.642171 0.000000 18 S 4.459663 1.407014 0.000000 19 O 5.461336 2.627458 1.409840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135934 0.8551510 0.7706265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.1371936361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000378 -0.000117 0.000313 Rot= 1.000000 0.000042 -0.000026 -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) = -0.114304958427E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000721935 0.002015287 0.000757012 2 6 0.000415889 -0.000023491 0.000000646 3 6 0.000610511 0.000575591 -0.000403283 4 6 -0.000322735 0.000637160 0.000698954 5 6 0.000656965 -0.000035977 0.000743560 6 6 -0.000476009 -0.002684835 0.000293303 7 1 -0.000063778 0.000001199 -0.000081783 8 1 -0.000201461 -0.000100812 0.000015053 9 1 0.000512064 0.000368921 -0.000279782 10 6 0.000192892 -0.000009664 0.000154948 11 1 -0.000012434 -0.000057757 -0.000028777 12 1 0.000015581 -0.000029669 0.000009641 13 6 -0.000204018 -0.000048147 0.000571789 14 1 -0.000101128 -0.000559361 0.000149141 15 1 -0.000021574 0.000047471 0.000012479 16 1 0.000767319 -0.000672996 -0.000796618 17 8 -0.000714113 -0.000066584 -0.001153472 18 16 -0.001743246 0.002488198 -0.000387653 19 8 -0.000032659 -0.001844532 -0.000275157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684835 RMS 0.000765553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 79 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29848 NET REACTION COORDINATE UP TO THIS POINT = 9.64619 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107809 0.020681 1.761670 2 6 0 1.006094 0.731193 0.833936 3 6 0 1.676110 -0.080833 -0.216145 4 6 0 1.463691 -1.539067 -0.174556 5 6 0 0.652997 -2.121631 0.729405 6 6 0 -0.053981 -1.318415 1.718827 7 1 0 -0.405050 0.634123 2.502882 8 1 0 0.496024 -3.198807 0.754929 9 1 0 -0.698210 -1.841477 2.420067 10 6 0 1.197772 2.054277 0.963405 11 1 0 0.708437 2.655542 1.715850 12 1 0 1.852054 2.629198 0.325474 13 6 0 2.436784 0.462403 -1.179704 14 1 0 2.620378 1.521727 -1.272458 15 1 0 2.923987 -0.118120 -1.949599 16 1 0 1.998580 -2.129078 -0.925157 17 8 0 -1.331594 -0.712231 -1.613433 18 16 0 -1.818800 0.218619 -0.674674 19 8 0 -1.998654 1.609559 -0.591724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473918 0.000000 3 C 2.526187 1.486935 0.000000 4 C 2.831996 2.525971 1.474211 0.000000 5 C 2.439733 2.876492 2.470967 1.346755 0.000000 6 C 1.349514 2.471373 2.875576 2.436578 1.457371 7 H 1.090289 2.187722 3.497926 3.922195 3.443669 8 H 3.395488 3.963750 3.472369 2.134258 1.088853 9 H 2.133256 3.469740 3.960666 3.390772 2.182335 10 C 2.441467 1.343151 2.485727 3.778596 4.217789 11 H 2.702840 2.137637 3.486652 4.662487 4.878271 12 H 3.451002 2.139300 2.769219 4.216075 4.916429 13 C 3.777688 2.484727 1.342452 2.441949 3.674755 14 H 4.215694 2.769070 2.139074 3.451344 4.599141 15 H 4.660863 3.485357 2.136224 2.702283 4.043330 16 H 3.926260 3.501512 2.191345 1.094359 2.132656 17 O 3.741706 3.679385 3.375998 3.250791 3.378446 18 S 3.112358 3.243248 3.537557 3.756904 3.682117 19 O 3.535560 3.439846 4.062311 4.698479 4.764285 6 7 8 9 10 6 C 0.000000 7 H 2.133165 0.000000 8 H 2.183456 4.307972 0.000000 9 H 1.086445 2.494272 2.457890 0.000000 10 C 3.675949 2.637397 5.303848 4.570942 0.000000 11 H 4.046433 2.438320 5.936488 4.764216 1.080343 12 H 4.599788 3.716981 5.999074 5.556806 1.079618 13 C 4.216243 4.654777 4.573162 5.300415 2.943150 14 H 4.915932 4.918764 5.559372 5.996574 2.703054 15 H 4.875075 5.610075 4.764463 5.931631 4.023024 16 H 3.443956 5.016389 2.494931 4.306496 4.659230 17 O 3.619905 4.428905 3.890036 4.236212 4.548776 18 S 3.347523 3.502598 4.368177 3.882929 3.892640 19 O 4.206356 3.614918 5.581870 4.761479 3.582365 11 12 13 14 15 11 H 0.000000 12 H 1.800472 0.000000 13 C 4.022596 2.702309 0.000000 14 H 3.724384 2.090502 1.079110 0.000000 15 H 5.102684 3.724615 1.080329 1.799944 0.000000 16 H 5.615334 4.922066 2.640566 3.719628 2.439224 17 O 5.156331 5.006009 3.970965 4.552463 4.309982 18 S 4.247366 4.504037 4.292375 4.664947 4.922687 19 O 3.707738 4.087648 4.618961 4.669750 5.390834 16 17 18 19 16 H 0.000000 17 O 3.683916 0.000000 18 S 4.488520 1.408943 0.000000 19 O 5.483289 2.622893 1.404970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2123248 0.8470022 0.7648222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7007477419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000841 -0.000262 0.000616 Rot= 1.000000 0.000037 -0.000020 -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) = -0.115555582211E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098910 -0.002272868 -0.000335370 2 6 -0.000179239 -0.000500651 0.000471704 3 6 -0.000400646 -0.001140348 0.000892245 4 6 0.001726630 -0.000816070 -0.000613914 5 6 0.000329909 -0.000410686 0.000231132 6 6 0.001647810 0.003027429 0.000377694 7 1 0.000047922 0.000002904 0.000032123 8 1 -0.000008059 0.000116902 -0.000196879 9 1 -0.000946857 -0.000667577 0.000531519 10 6 0.000234425 0.000041558 0.000446014 11 1 -0.000034680 0.000060796 0.000014321 12 1 0.000171406 0.000412556 -0.000356347 13 6 0.000599803 -0.000028358 -0.000677674 14 1 0.000189109 0.000648782 -0.000102482 15 1 -0.000030942 -0.000045059 -0.000030992 16 1 -0.001127788 0.001054565 0.001028086 17 8 -0.001281962 0.000889804 0.000222950 18 16 -0.000291743 -0.003488255 -0.002185764 19 8 -0.000744006 0.003114577 0.000251635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488255 RMS 0.001036707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 80 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29563 NET REACTION COORDINATE UP TO THIS POINT = 9.94182 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114312 0.017844 1.766349 2 6 0 1.010939 0.729307 0.838074 3 6 0 1.681662 -0.083551 -0.211371 4 6 0 1.472875 -1.541419 -0.167869 5 6 0 0.662411 -2.123803 0.737146 6 6 0 -0.043479 -1.318789 1.726974 7 1 0 -0.398295 0.632279 2.507510 8 1 0 0.508081 -3.201092 0.763699 9 1 0 -0.690628 -1.846064 2.427893 10 6 0 1.201974 2.053281 0.965619 11 1 0 0.715532 2.653738 1.720530 12 1 0 1.851953 2.631664 0.322456 13 6 0 2.438470 0.461168 -1.179154 14 1 0 2.619381 1.522125 -1.274298 15 1 0 2.925355 -0.120088 -1.948535 16 1 0 1.999879 -2.127072 -0.919181 17 8 0 -1.345955 -0.708229 -1.624523 18 16 0 -1.829642 0.219415 -0.686234 19 8 0 -2.003758 1.615379 -0.588501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473707 0.000000 3 C 2.525519 1.487260 0.000000 4 C 2.831641 2.526164 1.473385 0.000000 5 C 2.438508 2.876090 2.470058 1.347248 0.000000 6 C 1.346490 2.469137 2.873866 2.437073 1.458110 7 H 1.090696 2.186864 3.497278 3.922231 3.443148 8 H 3.394394 3.963134 3.470896 2.133814 1.088612 9 H 2.135351 3.472087 3.962314 3.392865 2.183226 10 C 2.442781 1.343752 2.486254 3.778896 4.217980 11 H 2.703979 2.137623 3.486890 4.662506 4.877987 12 H 3.454891 2.142925 2.772429 4.218855 4.919496 13 C 3.778125 2.485749 1.343905 2.442422 3.675414 14 H 4.217080 2.770877 2.141804 3.453109 4.600916 15 H 4.660617 3.485921 2.136784 2.701971 4.043349 16 H 3.920216 3.496404 2.185917 1.088665 2.128909 17 O 3.762654 3.699437 3.399071 3.280525 3.408058 18 S 3.136041 3.263803 3.556198 3.778341 3.704998 19 O 3.547345 3.450890 4.075649 4.714794 4.779882 6 7 8 9 10 6 C 0.000000 7 H 2.131150 0.000000 8 H 2.185219 4.307798 0.000000 9 H 1.090004 2.496794 2.458159 0.000000 10 C 3.674462 2.637714 5.303838 4.574394 0.000000 11 H 4.044393 2.438492 5.936126 4.767166 1.080308 12 H 4.601240 3.719626 6.001810 5.563059 1.081969 13 C 4.215910 4.654891 4.573098 5.303335 2.943433 14 H 4.916223 4.919377 5.560557 6.000589 2.703405 15 H 4.874446 5.609728 4.763613 5.933586 4.023167 16 H 3.439588 5.010735 2.492201 4.303568 4.654511 17 O 3.647157 4.446203 3.918599 4.259835 4.563629 18 S 3.373429 3.524091 4.389433 3.906578 3.909269 19 O 4.220599 3.623435 5.597872 4.775409 3.589397 11 12 13 14 15 11 H 0.000000 12 H 1.801818 0.000000 13 C 4.022940 2.703680 0.000000 14 H 3.724807 2.090370 1.080468 0.000000 15 H 5.102888 3.725820 1.080214 1.801410 0.000000 16 H 5.610148 4.920275 2.637979 3.718403 2.438044 17 O 5.171260 5.017192 3.985939 4.563006 4.323769 18 S 4.265719 4.515589 4.303277 4.672973 4.931395 19 O 3.715421 4.090133 4.627576 4.674658 5.399787 16 17 18 19 16 H 0.000000 17 O 3.702057 0.000000 18 S 4.497277 1.405298 0.000000 19 O 5.490391 2.627775 1.410171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2105652 0.8394094 0.7591834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2808784779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000366 -0.000088 0.000303 Rot= 1.000000 0.000031 -0.000039 -0.000025 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) = -0.117070782508E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607619 0.001045644 0.000512945 2 6 0.000553564 0.000354013 -0.000050455 3 6 0.000390613 0.000707456 -0.000324820 4 6 -0.000412087 0.000068516 0.000956182 5 6 0.000806910 0.000067775 0.000387167 6 6 0.000040795 -0.001649070 0.000545600 7 1 -0.000048499 0.000010574 -0.000049503 8 1 -0.000191719 0.000097345 -0.000105193 9 1 0.000152164 0.000336355 -0.000319472 10 6 0.000483724 -0.000178830 -0.000161921 11 1 -0.000078526 0.000089979 -0.000063901 12 1 -0.000431934 -0.000490592 0.000405014 13 6 -0.000161023 -0.000204011 0.000590982 14 1 -0.000030354 -0.000133075 0.000024675 15 1 -0.000023551 0.000028316 -0.000036930 16 1 0.000504107 -0.000623667 -0.000696056 17 8 -0.000100836 -0.000993629 -0.001938974 18 16 -0.002122016 0.003953421 0.000656718 19 8 0.000061048 -0.002486521 -0.000332061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003953421 RMS 0.000860621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 81 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28862 NET REACTION COORDINATE UP TO THIS POINT = 10.23044 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123030 0.015517 1.773285 2 6 0 1.016188 0.727844 0.841913 3 6 0 1.685000 -0.083804 -0.209172 4 6 0 1.480228 -1.543209 -0.161919 5 6 0 0.673145 -2.126127 0.745121 6 6 0 -0.033895 -1.322483 1.734803 7 1 0 -0.388810 0.629215 2.515373 8 1 0 0.521701 -3.203743 0.773780 9 1 0 -0.680261 -1.848773 2.436291 10 6 0 1.206522 2.051239 0.969992 11 1 0 0.722206 2.651919 1.726249 12 1 0 1.854072 2.628452 0.326407 13 6 0 2.440406 0.460065 -1.176824 14 1 0 2.618755 1.521235 -1.274802 15 1 0 2.927093 -0.121278 -1.946503 16 1 0 2.011083 -2.131099 -0.912265 17 8 0 -1.363776 -0.704722 -1.640744 18 16 0 -1.838264 0.224158 -0.691180 19 8 0 -2.010750 1.614873 -0.596278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473973 0.000000 3 C 2.525817 1.486896 0.000000 4 C 2.831366 2.526004 1.474459 0.000000 5 C 2.438522 2.876143 2.470953 1.346810 0.000000 6 C 1.347721 2.470580 2.875407 2.436974 1.457814 7 H 1.090550 2.187285 3.497461 3.921814 3.442885 8 H 3.394346 3.963147 3.471812 2.133466 1.088583 9 H 2.135517 3.472598 3.963338 3.392901 2.183733 10 C 2.442006 1.343132 2.485513 3.778385 4.217279 11 H 2.704041 2.137882 3.486690 4.662497 4.877986 12 H 3.452157 2.140118 2.769794 4.216749 4.916902 13 C 3.777697 2.485035 1.342677 2.442351 3.674979 14 H 4.217424 2.770951 2.140938 3.453341 4.600949 15 H 4.660291 3.485374 2.136005 2.701859 4.042838 16 H 3.922357 3.498644 2.189084 1.091072 2.130030 17 O 3.792747 3.725595 3.424904 3.313358 3.444095 18 S 3.156548 3.279020 3.569392 3.796853 3.727462 19 O 3.567322 3.466636 4.085819 4.727481 4.795594 6 7 8 9 10 6 C 0.000000 7 H 2.131755 0.000000 8 H 2.184351 4.307406 0.000000 9 H 1.089429 2.496322 2.458577 0.000000 10 C 3.674992 2.637316 5.303047 4.573846 0.000000 11 H 4.045693 2.438935 5.936006 4.767316 1.080418 12 H 4.599769 3.717397 5.999154 5.560574 1.080138 13 C 4.216303 4.654610 4.572720 5.303196 2.943318 14 H 4.917418 4.920018 5.560552 6.001055 2.704516 15 H 4.874664 5.609527 4.763133 5.933475 4.023200 16 H 3.441331 5.012736 2.492302 4.305329 4.656410 17 O 3.680289 4.472500 3.953486 4.289319 4.584505 18 S 3.396062 3.542171 4.412034 3.926714 3.920260 19 O 4.239098 3.644803 5.613325 4.792026 3.604782 11 12 13 14 15 11 H 0.000000 12 H 1.800341 0.000000 13 C 4.022967 2.702848 0.000000 14 H 3.725809 2.091540 1.080504 0.000000 15 H 5.103063 3.725387 1.080385 1.801139 0.000000 16 H 5.612505 4.920598 2.639781 3.720247 2.438873 17 O 5.191820 5.033316 4.005465 4.577045 4.341135 18 S 4.277148 4.522107 4.312600 4.678465 4.940019 19 O 3.733450 4.100675 4.635019 4.679901 5.405517 16 17 18 19 16 H 0.000000 17 O 3.735626 0.000000 18 S 4.518139 1.410542 0.000000 19 O 5.505205 2.624881 1.404580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2091527 0.8315611 0.7536273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8468112028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000576 -0.000213 0.000476 Rot= 1.000000 0.000018 -0.000026 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118256098840E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407799 -0.000380590 0.000301178 2 6 0.000019467 -0.000474276 0.000413038 3 6 -0.000108042 -0.000929220 0.000798290 4 6 0.000473771 0.000194349 -0.000018856 5 6 0.000462842 -0.000174776 0.000449013 6 6 0.000348102 0.000297954 0.000478223 7 1 -0.000046508 0.000017582 -0.000081605 8 1 -0.000140691 0.000006567 -0.000117394 9 1 0.000096764 0.000163912 -0.000198481 10 6 0.000167273 0.000214204 0.000286427 11 1 -0.000091201 0.000003212 -0.000052860 12 1 0.000120892 0.000167842 -0.000151190 13 6 0.000381003 0.000361622 -0.000675145 14 1 0.000047161 -0.000092633 0.000059403 15 1 0.000010988 0.000034332 -0.000001027 16 1 -0.000144943 0.000166268 0.000031789 17 8 -0.001739104 0.002142131 0.001566620 18 16 0.000423159 -0.004944821 -0.003308418 19 8 -0.000688730 0.003226341 0.000220994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944821 RMS 0.001036033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 82 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29477 NET REACTION COORDINATE UP TO THIS POINT = 10.52522 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131413 0.014391 1.780440 2 6 0 1.022048 0.725757 0.846788 3 6 0 1.689985 -0.086653 -0.204561 4 6 0 1.486243 -1.544692 -0.156444 5 6 0 0.682080 -2.128104 0.752962 6 6 0 -0.025023 -1.324135 1.742434 7 1 0 -0.378856 0.628200 2.523269 8 1 0 0.533912 -3.206110 0.784076 9 1 0 -0.663752 -1.849398 2.448680 10 6 0 1.211594 2.050066 0.973220 11 1 0 0.726067 2.651535 1.728309 12 1 0 1.861325 2.625597 0.331718 13 6 0 2.439891 0.459306 -1.178211 14 1 0 2.618240 1.519112 -1.275003 15 1 0 2.924980 -0.121063 -1.949301 16 1 0 2.022780 -2.133759 -0.904030 17 8 0 -1.375161 -0.698694 -1.648338 18 16 0 -1.849596 0.223700 -0.705134 19 8 0 -2.016136 1.620338 -0.593093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473424 0.000000 3 C 2.525784 1.487106 0.000000 4 C 2.831577 2.525251 1.472991 0.000000 5 C 2.439104 2.875570 2.469868 1.346874 0.000000 6 C 1.348172 2.469938 2.874613 2.436865 1.457880 7 H 1.090381 2.186924 3.497453 3.921851 3.443368 8 H 3.395051 3.962548 3.470579 2.133500 1.088585 9 H 2.133668 3.469784 3.960685 3.391459 2.182750 10 C 2.441796 1.343766 2.486281 3.778076 4.217346 11 H 2.703861 2.138529 3.487521 4.662455 4.878339 12 H 3.451056 2.139878 2.770064 4.215484 4.915867 13 C 3.778973 2.486342 1.344777 2.443248 3.676142 14 H 4.217134 2.771143 2.141491 3.452460 4.600385 15 H 4.661903 3.486599 2.137877 2.703890 4.044879 16 H 3.924053 3.499094 2.188756 1.092591 2.131462 17 O 3.812449 3.741833 3.442993 3.336030 3.470115 18 S 3.185323 3.302554 3.588248 3.815245 3.750522 19 O 3.581158 3.479094 4.098794 4.740753 4.810723 6 7 8 9 10 6 C 0.000000 7 H 2.132255 0.000000 8 H 2.184648 4.308117 0.000000 9 H 1.087501 2.495039 2.458856 0.000000 10 C 3.675070 2.637022 5.303057 4.571621 0.000000 11 H 4.046021 2.438586 5.936372 4.765388 1.080585 12 H 4.598783 3.716302 5.997955 5.557258 1.079310 13 C 4.217420 4.655622 4.573686 5.302551 2.944127 14 H 4.916890 4.919672 5.559851 5.998677 2.704638 15 H 4.876352 5.610759 4.765089 5.933664 4.023757 16 H 3.442783 5.014245 2.493264 4.305691 4.656875 17 O 3.702888 4.489496 3.980997 4.314600 4.595600 18 S 3.422784 3.570614 4.434237 3.956072 3.939971 19 O 4.253133 3.657423 5.629737 4.808367 3.613343 11 12 13 14 15 11 H 0.000000 12 H 1.799986 0.000000 13 C 4.023795 2.703229 0.000000 14 H 3.725934 2.092554 1.079058 0.000000 15 H 5.103660 3.725393 1.080148 1.799706 0.000000 16 H 5.613352 4.919819 2.640671 3.719632 2.440800 17 O 5.200090 5.044440 4.014549 4.583152 4.349190 18 S 4.295354 4.540386 4.321923 4.686619 4.946048 19 O 3.737908 4.111025 4.641825 4.685369 5.411692 16 17 18 19 16 H 0.000000 17 O 3.762899 0.000000 18 S 4.537893 1.401974 0.000000 19 O 5.522932 2.627222 1.410988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2074626 0.8242854 0.7483318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4635579345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000619 -0.000134 0.000466 Rot= 1.000000 0.000045 -0.000052 -0.000025 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) = -0.119095666156E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267888 -0.001012495 0.000145746 2 6 0.000393744 0.000339201 0.000187967 3 6 0.000726352 0.001048042 -0.001263300 4 6 0.001320724 -0.000871198 -0.000078508 5 6 0.000284054 -0.000082374 0.000230045 6 6 0.001237178 0.001092200 0.000395062 7 1 -0.000105456 0.000014845 -0.000042660 8 1 -0.000191556 0.000032806 -0.000116199 9 1 -0.000686957 -0.000349867 0.000195661 10 6 0.000069655 -0.000687841 0.000574593 11 1 -0.000082516 -0.000075025 -0.000125216 12 1 0.000216052 0.000411502 -0.000476739 13 6 -0.000667766 -0.001223522 0.001501765 14 1 -0.000026311 0.000551126 -0.000045281 15 1 -0.000117628 -0.000083709 -0.000015796 16 1 -0.000745829 0.000508870 0.000385030 17 8 0.001013232 -0.003027610 -0.003865528 18 16 -0.003091515 0.007003122 0.002816363 19 8 0.000186654 -0.003588074 -0.000403005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003122 RMS 0.001465275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 83 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29160 NET REACTION COORDINATE UP TO THIS POINT = 10.81681 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137932 0.010779 1.786465 2 6 0 1.025071 0.724452 0.850267 3 6 0 1.690796 -0.086795 -0.203321 4 6 0 1.493587 -1.547465 -0.151559 5 6 0 0.690234 -2.130199 0.759460 6 6 0 -0.012591 -1.325866 1.751685 7 1 0 -0.366639 0.623960 2.534648 8 1 0 0.547112 -3.208748 0.795947 9 1 0 -0.644888 -1.854028 2.463886 10 6 0 1.214875 2.048040 0.977191 11 1 0 0.731429 2.648801 1.733547 12 1 0 1.861883 2.626469 0.330634 13 6 0 2.440297 0.457354 -1.174305 14 1 0 2.615443 1.519411 -1.273469 15 1 0 2.920861 -0.121891 -1.949355 16 1 0 2.022979 -2.133088 -0.899519 17 8 0 -1.390361 -0.697255 -1.667340 18 16 0 -1.855882 0.229615 -0.707798 19 8 0 -2.022599 1.619637 -0.601282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474046 0.000000 3 C 2.525897 1.487064 0.000000 4 C 2.832289 2.526810 1.474831 0.000000 5 C 2.437943 2.875656 2.470541 1.347186 0.000000 6 C 1.345544 2.468421 2.873825 2.437215 1.457884 7 H 1.091036 2.187257 3.497811 3.923166 3.442915 8 H 3.393216 3.962507 3.471763 2.133880 1.088615 9 H 2.132889 3.470028 3.961380 3.392287 2.182634 10 C 2.442368 1.343138 2.485484 3.778811 4.216674 11 H 2.704477 2.137645 3.486449 4.662955 4.877436 12 H 3.454459 2.141948 2.770592 4.217805 4.917575 13 C 3.777098 2.484572 1.341887 2.441632 3.673908 14 H 4.216305 2.769747 2.140114 3.452966 4.599879 15 H 4.660327 3.485427 2.136101 2.702118 4.043103 16 H 3.919704 3.496156 2.186859 1.087499 2.128011 17 O 3.842624 3.767481 3.465478 3.367136 3.503079 18 S 3.200708 3.312450 3.596323 3.832279 3.768856 19 O 3.599674 3.492370 4.106042 4.753562 4.824143 6 7 8 9 10 6 C 0.000000 7 H 2.130775 0.000000 8 H 2.184479 4.306701 0.000000 9 H 1.089030 2.494565 2.457265 0.000000 10 C 3.672840 2.637207 5.302130 4.571118 0.000000 11 H 4.043744 2.438749 5.934976 4.764778 1.080142 12 H 4.599347 3.719413 5.999575 5.559633 1.082236 13 C 4.214018 4.654350 4.572346 5.300688 2.942936 14 H 4.914644 4.918984 5.560213 5.998140 2.703056 15 H 4.873643 5.609833 4.764458 5.932248 4.022892 16 H 3.438610 5.010498 2.491954 4.302080 4.653698 17 O 3.739403 4.522202 4.016115 4.354410 4.617082 18 S 3.444750 3.589819 4.456229 3.983423 3.946569 19 O 4.272303 3.683427 5.645261 4.833187 3.627168 11 12 13 14 15 11 H 0.000000 12 H 1.801830 0.000000 13 C 4.022222 2.702676 0.000000 14 H 3.723866 2.089635 1.080960 0.000000 15 H 5.102363 3.724683 1.080356 1.801104 0.000000 16 H 5.609599 4.918598 2.638191 3.719086 2.439930 17 O 5.221505 5.061238 4.031147 4.595129 4.358579 18 S 4.301953 4.543680 4.327430 4.687890 4.947959 19 O 3.754367 4.119634 4.647224 4.687571 5.411840 16 17 18 19 16 H 0.000000 17 O 3.781806 0.000000 18 S 4.545843 1.412983 0.000000 19 O 5.526173 2.627583 1.404030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2061057 0.8175718 0.7437873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0823154133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000454 -0.000149 0.000532 Rot= 1.000000 0.000027 -0.000079 -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) = -0.119811475128E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001257521 0.002197692 0.000778553 2 6 0.000009634 -0.000248126 0.000103603 3 6 -0.000318204 -0.001416442 0.001642764 4 6 -0.001131153 0.001088410 0.001139994 5 6 0.001257885 -0.000069331 0.000442530 6 6 0.000140096 -0.002156744 0.000636462 7 1 -0.000214353 -0.000048323 -0.000384857 8 1 -0.000367880 0.000065669 -0.000308200 9 1 -0.000429129 -0.000029063 -0.000227540 10 6 0.000610848 0.000571860 -0.000381217 11 1 -0.000058360 0.000074313 0.000025129 12 1 -0.000521275 -0.000439913 0.000454952 13 6 0.000511863 0.001128472 -0.001636111 14 1 0.000090457 -0.000239305 0.000050492 15 1 0.000187758 -0.000038068 0.000154480 16 1 0.000730300 -0.000790185 -0.001123242 17 8 -0.002471350 0.003954074 0.003406809 18 16 0.001358948 -0.007118039 -0.004940102 19 8 -0.000643606 0.003513049 0.000165501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118039 RMS 0.001646494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 84 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28357 NET REACTION COORDINATE UP TO THIS POINT = 11.10038 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149870 0.009001 1.797498 2 6 0 1.029532 0.722953 0.854598 3 6 0 1.693459 -0.089028 -0.199535 4 6 0 1.495086 -1.547562 -0.147251 5 6 0 0.698405 -2.132851 0.766660 6 6 0 -0.004220 -1.330739 1.760521 7 1 0 -0.351589 0.619047 2.548882 8 1 0 0.559772 -3.211952 0.805276 9 1 0 -0.630627 -1.860860 2.476939 10 6 0 1.218337 2.047364 0.979448 11 1 0 0.742479 2.643800 1.744154 12 1 0 1.857421 2.627540 0.328391 13 6 0 2.437714 0.457528 -1.176366 14 1 0 2.610271 1.519343 -1.275451 15 1 0 2.919995 -0.124878 -1.947555 16 1 0 2.030973 -2.136361 -0.895337 17 8 0 -1.399188 -0.689234 -1.671648 18 16 0 -1.865122 0.229366 -0.720997 19 8 0 -2.026983 1.623934 -0.603451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473971 0.000000 3 C 2.525948 1.487047 0.000000 4 C 2.830996 2.525011 1.472891 0.000000 5 C 2.439477 2.876281 2.469996 1.346290 0.000000 6 C 1.349079 2.471232 2.875027 2.436088 1.457678 7 H 1.090044 2.188354 3.498198 3.920910 3.442637 8 H 3.395153 3.963153 3.470957 2.133615 1.088654 9 H 2.137101 3.473357 3.962862 3.391634 2.182970 10 C 2.442488 1.343614 2.485943 3.777503 4.217796 11 H 2.701147 2.136203 3.485777 4.659543 4.875842 12 H 3.454092 2.142370 2.772243 4.217701 4.919017 13 C 3.778792 2.485607 1.344187 2.442951 3.675678 14 H 4.216363 2.769492 2.141261 3.452880 4.600432 15 H 4.660143 3.484929 2.135708 2.701017 4.041582 16 H 3.923326 3.498690 2.188522 1.092471 2.130255 17 O 3.862912 3.778210 3.477330 3.381913 3.525517 18 S 3.232889 3.332439 3.610650 3.844171 3.790101 19 O 3.620947 3.504277 4.115710 4.761457 4.839254 6 7 8 9 10 6 C 0.000000 7 H 2.131629 0.000000 8 H 2.183929 4.306657 0.000000 9 H 1.089344 2.496593 2.457022 0.000000 10 C 3.676451 2.639674 5.303248 4.575517 0.000000 11 H 4.044105 2.438073 5.933355 4.765958 1.080256 12 H 4.602681 3.720800 6.000915 5.563486 1.081161 13 C 4.217374 4.656584 4.573691 5.304364 2.943127 14 H 4.916875 4.920231 5.560497 6.000802 2.702010 15 H 4.873906 5.610226 4.762222 5.932681 4.022639 16 H 3.441602 5.013135 2.492672 4.304911 4.656045 17 O 3.759953 4.541138 4.041878 4.378832 4.622631 18 S 3.472004 3.624189 4.477978 4.014949 3.962871 19 O 4.290690 3.708632 5.662297 4.856172 3.635514 11 12 13 14 15 11 H 0.000000 12 H 1.802150 0.000000 13 C 4.022816 2.703700 0.000000 14 H 3.724388 2.089784 1.080299 0.000000 15 H 5.102535 3.726231 1.080057 1.803085 0.000000 16 H 5.610443 4.921625 2.640582 3.720786 2.437947 17 O 5.231018 5.060301 4.035119 4.594622 4.364626 18 S 4.325048 4.550800 4.332876 4.690480 4.952502 19 O 3.771113 4.118756 4.649974 4.686859 5.416414 16 17 18 19 16 H 0.000000 17 O 3.803004 0.000000 18 S 4.561427 1.401662 0.000000 19 O 5.540038 2.624103 1.408842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2043513 0.8114918 0.7393178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7551179298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000529 -0.000275 0.000533 Rot= 1.000000 0.000005 -0.000074 -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) = -0.120811038020E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442379 -0.002280560 0.000169198 2 6 0.000372877 -0.000128079 0.000507235 3 6 0.000059482 0.000889329 -0.000716353 4 6 0.001626559 -0.000795771 -0.000666138 5 6 0.000156337 -0.000301061 0.000943939 6 6 0.001290257 0.001823927 0.001194254 7 1 -0.000251381 0.000234689 -0.000217399 8 1 -0.000395911 0.000048673 -0.000394420 9 1 -0.000411733 0.000399353 -0.000552496 10 6 0.000320576 -0.000290238 0.000228812 11 1 -0.000210945 0.000324549 -0.000214571 12 1 -0.000282575 -0.000235996 0.000186816 13 6 -0.000512368 -0.000570220 0.000917845 14 1 0.000076108 -0.000120822 -0.000115687 15 1 0.000082952 0.000183962 -0.000186659 16 1 -0.000680279 0.000496204 0.000242141 17 8 0.001149222 -0.003381499 -0.003960865 18 16 -0.002724480 0.005201202 0.002724983 19 8 -0.000107076 -0.001497643 -0.000090636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201202 RMS 0.001290495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 85 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27576 NET REACTION COORDINATE UP TO THIS POINT = 11.37615 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159252 0.005992 1.805298 2 6 0 1.035357 0.720825 0.860556 3 6 0 1.696237 -0.089664 -0.196582 4 6 0 1.503560 -1.550056 -0.141536 5 6 0 0.705221 -2.134193 0.773547 6 6 0 0.006044 -1.331358 1.769871 7 1 0 -0.341882 0.618331 2.555672 8 1 0 0.559872 -3.212959 0.807519 9 1 0 -0.625368 -1.860687 2.483505 10 6 0 1.220312 2.046090 0.983825 11 1 0 0.744715 2.645012 1.747228 12 1 0 1.856264 2.626107 0.331612 13 6 0 2.435854 0.456552 -1.176562 14 1 0 2.607296 1.517881 -1.279692 15 1 0 2.916022 -0.123858 -1.951032 16 1 0 2.035752 -2.136841 -0.890382 17 8 0 -1.414101 -0.689514 -1.689952 18 16 0 -1.871911 0.233265 -0.727068 19 8 0 -2.032129 1.625952 -0.606362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473459 0.000000 3 C 2.525668 1.487010 0.000000 4 C 2.831715 2.525926 1.474076 0.000000 5 C 2.437823 2.875358 2.470498 1.347567 0.000000 6 C 1.346563 2.469371 2.874977 2.438003 1.458099 7 H 1.090484 2.186483 3.497155 3.922052 3.442206 8 H 3.393774 3.962771 3.471961 2.134596 1.089044 9 H 2.135435 3.472200 3.963488 3.394063 2.183856 10 C 2.441858 1.343776 2.486225 3.778748 4.217144 11 H 2.703806 2.138494 3.487442 4.662818 4.877542 12 H 3.452044 2.140975 2.771284 4.217655 4.917384 13 C 3.778546 2.486179 1.343781 2.442729 3.675592 14 H 4.218518 2.772536 2.141812 3.453386 4.601231 15 H 4.661186 3.486462 2.137086 2.702474 4.043812 16 H 3.921693 3.497546 2.188049 1.090098 2.130488 17 O 3.895631 3.807097 3.502025 3.413337 3.556326 18 S 3.254251 3.348204 3.621793 3.862239 3.807665 19 O 3.639028 3.518604 4.124558 4.775373 4.851384 6 7 8 9 10 6 C 0.000000 7 H 2.130686 0.000000 8 H 2.184781 4.306737 0.000000 9 H 1.090020 2.496218 2.458121 0.000000 10 C 3.674163 2.636219 5.303288 4.573673 0.000000 11 H 4.044461 2.437562 5.935743 4.766608 1.080594 12 H 4.599286 3.716108 6.000151 5.560617 1.079924 13 C 4.216879 4.655273 4.573969 5.304410 2.944732 14 H 4.917775 4.921063 5.561407 6.002207 2.706702 15 H 4.875566 5.610273 4.764828 5.934908 4.024611 16 H 3.441723 5.011926 2.493816 4.305918 4.655589 17 O 3.794621 4.570059 4.062229 4.405847 4.644647 18 S 3.494204 3.642204 4.488316 4.030668 3.971818 19 O 4.306543 3.724339 5.668561 4.866509 3.644665 11 12 13 14 15 11 H 0.000000 12 H 1.799963 0.000000 13 C 4.024657 2.705085 0.000000 14 H 3.728522 2.094878 1.080022 0.000000 15 H 5.104737 3.727715 1.080388 1.800366 0.000000 16 H 5.611585 4.920484 2.639634 3.719572 2.439663 17 O 5.252976 5.076943 4.049592 4.605708 4.374711 18 S 4.334212 4.554755 4.336905 4.692434 4.954788 19 O 3.780044 4.123070 4.653547 4.689277 5.417949 16 17 18 19 16 H 0.000000 17 O 3.825644 0.000000 18 S 4.573172 1.410056 0.000000 19 O 5.548598 2.630116 1.407060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2019323 0.8047422 0.7347361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3323652077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000142 -0.000030 0.000210 Rot= 1.000000 0.000017 -0.000044 -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) = -0.122183473538E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516641 0.000648276 0.000654866 2 6 0.000453305 0.000426648 0.000126197 3 6 0.000579533 -0.000071160 -0.000101612 4 6 -0.000570283 0.000004437 0.000839189 5 6 0.000979649 0.000040890 -0.000085136 6 6 0.000332125 -0.001213690 0.000571190 7 1 -0.000244347 0.000074474 -0.000132649 8 1 -0.000100388 0.000275387 -0.000170951 9 1 0.000052034 0.000362222 -0.000527051 10 6 0.000118702 -0.000536727 0.000389274 11 1 -0.000167975 -0.000073830 -0.000205909 12 1 0.000115555 0.000126651 -0.000252842 13 6 -0.000323544 -0.000322219 0.000314089 14 1 -0.000049173 0.000095084 0.000071673 15 1 -0.000028822 -0.000010198 0.000079206 16 1 -0.000097757 -0.000115767 -0.000312777 17 8 -0.001560650 0.002412705 0.001739054 18 16 0.000173102 -0.002227844 -0.002793313 19 8 -0.000177706 0.000104661 -0.000202500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793313 RMS 0.000744847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 86 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27491 NET REACTION COORDINATE UP TO THIS POINT = 11.65106 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172609 0.003968 1.816330 2 6 0 1.044075 0.718866 0.867376 3 6 0 1.702013 -0.091648 -0.191614 4 6 0 1.508523 -1.550541 -0.136561 5 6 0 0.712648 -2.136124 0.778336 6 6 0 0.016041 -1.334058 1.777438 7 1 0 -0.327959 0.616321 2.566810 8 1 0 0.561324 -3.213824 0.807446 9 1 0 -0.619585 -1.861261 2.487388 10 6 0 1.224616 2.045089 0.986625 11 1 0 0.744284 2.646324 1.745287 12 1 0 1.855559 2.626478 0.329185 13 6 0 2.436506 0.454224 -1.174577 14 1 0 2.604268 1.516822 -1.280102 15 1 0 2.912541 -0.124614 -1.952451 16 1 0 2.036607 -2.136053 -0.888532 17 8 0 -1.426671 -0.681453 -1.698046 18 16 0 -1.882364 0.234615 -0.737073 19 8 0 -2.040979 1.626178 -0.612649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473447 0.000000 3 C 2.525878 1.487036 0.000000 4 C 2.831068 2.524641 1.472698 0.000000 5 C 2.439071 2.875542 2.469722 1.346611 0.000000 6 C 1.347717 2.469729 2.874587 2.436751 1.458347 7 H 1.090305 2.186565 3.497272 3.921246 3.443466 8 H 3.394574 3.962662 3.470919 2.134208 1.088662 9 H 2.134707 3.471205 3.962121 3.392713 2.184320 10 C 2.441578 1.343757 2.486322 3.777659 4.217587 11 H 2.704423 2.139088 3.487882 4.662520 4.879324 12 H 3.452749 2.141760 2.771825 4.217207 4.918369 13 C 3.778027 2.485653 1.343009 2.440842 3.673616 14 H 4.217770 2.771750 2.141505 3.452109 4.599935 15 H 4.661274 3.486266 2.137057 2.702220 4.042635 16 H 3.920518 3.495554 2.185690 1.089568 2.128689 17 O 3.921523 3.827123 3.522197 3.436409 3.581231 18 S 3.285723 3.372357 3.640292 3.878854 3.827656 19 O 3.664898 3.539950 4.139829 4.787187 4.865410 6 7 8 9 10 6 C 0.000000 7 H 2.132000 0.000000 8 H 2.184431 4.307690 0.000000 9 H 1.089034 2.495950 2.458897 0.000000 10 C 3.674870 2.636068 5.303605 4.573067 0.000000 11 H 4.046580 2.438344 5.937538 4.767513 1.080634 12 H 4.600772 3.716914 6.001075 5.560933 1.080892 13 C 4.215565 4.654731 4.571575 5.301995 2.944541 14 H 4.916806 4.920121 5.559720 5.999888 2.705653 15 H 4.874888 5.610129 4.763242 5.933299 4.024285 16 H 3.439953 5.010601 2.492868 4.304382 4.653761 17 O 3.819201 4.591338 4.079524 4.422804 4.655192 18 S 3.519579 3.671173 4.499875 4.047772 3.987765 19 O 4.325141 3.750094 5.675761 4.877789 3.660229 11 12 13 14 15 11 H 0.000000 12 H 1.800186 0.000000 13 C 4.024242 2.705085 0.000000 14 H 3.726700 2.093253 1.080923 0.000000 15 H 5.104184 3.727140 1.080162 1.800387 0.000000 16 H 5.610547 4.919076 2.636527 3.717400 2.438252 17 O 5.257726 5.081840 4.060532 4.610376 4.382186 18 S 4.344850 4.563986 4.346524 4.697744 4.959567 19 O 3.789228 4.131665 4.662308 4.694228 5.421965 16 17 18 19 16 H 0.000000 17 O 3.842586 0.000000 18 S 4.582722 1.403677 0.000000 19 O 5.554926 2.623094 1.406089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2016744 0.7975559 0.7293883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.0070268720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000144 -0.000032 0.000121 Rot= 1.000000 0.000016 -0.000055 -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) = -0.123209403985E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163745 -0.000720575 0.000077296 2 6 0.000548527 0.000591771 0.000443904 3 6 0.000223542 0.000416894 0.000712833 4 6 -0.000064967 -0.000508062 0.000053053 5 6 -0.000274991 0.000068240 0.000733075 6 6 0.000512911 0.000435344 0.000399028 7 1 -0.000131386 -0.000019942 -0.000020497 8 1 0.000110243 0.000046950 -0.000021072 9 1 0.000058019 0.000011162 -0.000127499 10 6 -0.000099002 -0.000104952 -0.000293929 11 1 0.000108112 -0.000226527 -0.000002910 12 1 -0.000022334 -0.000191740 0.000107328 13 6 -0.000000451 0.000743256 -0.000590447 14 1 0.000047584 -0.000277980 0.000188095 15 1 0.000099380 -0.000117976 0.000102307 16 1 0.000186681 -0.000406842 -0.000555538 17 8 0.000495345 -0.002062290 -0.002437935 18 16 -0.001564992 0.001208655 0.001020566 19 8 -0.000395966 0.001114615 0.000212342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437935 RMS 0.000625417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 87 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 11.94123 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183137 0.001281 1.826210 2 6 0 1.050034 0.717599 0.873846 3 6 0 1.705012 -0.093427 -0.186465 4 6 0 1.511209 -1.553338 -0.133017 5 6 0 0.719026 -2.137608 0.785892 6 6 0 0.028025 -1.335982 1.788215 7 1 0 -0.313186 0.612215 2.581267 8 1 0 0.570922 -3.215280 0.815343 9 1 0 -0.601276 -1.863348 2.501271 10 6 0 1.226394 2.044912 0.986952 11 1 0 0.749990 2.644740 1.748326 12 1 0 1.852353 2.624937 0.323999 13 6 0 2.433863 0.455188 -1.173401 14 1 0 2.600982 1.516123 -1.275302 15 1 0 2.910348 -0.125405 -1.949888 16 1 0 2.038605 -2.139985 -0.887612 17 8 0 -1.439898 -0.681333 -1.716616 18 16 0 -1.889916 0.236858 -0.746492 19 8 0 -2.045043 1.630962 -0.611590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473641 0.000000 3 C 2.525061 1.486950 0.000000 4 C 2.831816 2.526581 1.473688 0.000000 5 C 2.438090 2.875675 2.469073 1.346596 0.000000 6 C 1.346765 2.469365 2.873254 2.436844 1.457648 7 H 1.090728 2.187409 3.497341 3.922419 3.442435 8 H 3.393890 3.962386 3.469257 2.132036 1.088199 9 H 2.132570 3.469384 3.959231 3.390895 2.181958 10 C 2.443187 1.343746 2.485654 3.779266 4.217975 11 H 2.704674 2.137432 3.486122 4.662914 4.878329 12 H 3.453475 2.141025 2.769799 4.217016 4.917277 13 C 3.777494 2.484968 1.343966 2.442922 3.674519 14 H 4.214272 2.768017 2.139855 3.451668 4.597829 15 H 4.659683 3.484954 2.136239 2.701407 4.041701 16 H 3.923342 3.499399 2.188901 1.091657 2.131176 17 O 3.956238 3.855810 3.546471 3.460811 3.611681 18 S 3.312377 3.391152 3.653249 3.892147 3.846150 19 O 3.682868 3.552500 4.149357 4.797471 4.878028 6 7 8 9 10 6 C 0.000000 7 H 2.130921 0.000000 8 H 2.184715 4.306953 0.000000 9 H 1.087467 2.493553 2.458479 0.000000 10 C 3.675398 2.639084 5.303650 4.572530 0.000000 11 H 4.045858 2.440347 5.936527 4.766100 1.080021 12 H 4.600106 3.719660 5.999301 5.559273 1.080630 13 C 4.215153 4.654940 4.571431 5.300084 2.941483 14 H 4.913221 4.917575 5.556808 5.994813 2.699426 15 H 4.873058 5.609511 4.760960 5.929989 4.021319 16 H 3.442224 5.013845 2.492069 4.304652 4.656934 17 O 3.855801 4.627585 4.107932 4.459935 4.674484 18 S 3.546415 3.701480 4.517999 4.076693 3.998159 19 O 4.342744 3.772467 5.689066 4.897405 3.664559 11 12 13 14 15 11 H 0.000000 12 H 1.801196 0.000000 13 C 4.020703 2.699660 0.000000 14 H 3.720520 2.085108 1.078840 0.000000 15 H 5.100749 3.722136 1.080305 1.801497 0.000000 16 H 5.612690 4.920078 2.640611 3.719368 2.438626 17 O 5.278655 5.092588 4.073425 4.620853 4.391824 18 S 4.357880 4.566558 4.350286 4.699396 4.962049 19 O 3.795940 4.129529 4.664620 4.694598 5.425106 16 17 18 19 16 H 0.000000 17 O 3.861981 0.000000 18 S 4.593754 1.409515 0.000000 19 O 5.565287 2.633248 1.409180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986593 0.7911252 0.7246436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5734575771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000435 -0.000179 0.000463 Rot= 1.000000 0.000029 -0.000076 -0.000025 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) = -0.124019376659E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650009 0.000750540 0.000515050 2 6 0.000128877 0.000167607 0.000144657 3 6 0.000332358 0.000248822 -0.000556297 4 6 0.000674430 0.000162067 -0.000282034 5 6 0.000420916 -0.000282297 0.000046148 6 6 0.000503337 -0.000179448 0.000139463 7 1 -0.000097295 0.000014666 -0.000255407 8 1 -0.000184942 -0.000236963 0.000110685 9 1 -0.000533020 -0.000402631 0.000428958 10 6 0.000049462 -0.000594974 0.000069867 11 1 -0.000076051 0.000158320 0.000047726 12 1 -0.000012151 0.000014832 0.000090074 13 6 -0.000158416 -0.001149740 0.000787792 14 1 0.000176999 0.000649770 -0.000222227 15 1 -0.000052612 0.000152419 -0.000121934 16 1 -0.000458790 0.000292547 0.000193410 17 8 -0.001388069 0.002369853 0.001595472 18 16 -0.000140795 0.000170786 -0.002174877 19 8 0.000165753 -0.002306176 -0.000556524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369853 RMS 0.000694615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 88 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29228 NET REACTION COORDINATE UP TO THIS POINT = 12.23351 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195354 -0.001183 1.837166 2 6 0 1.056078 0.715303 0.879363 3 6 0 1.707886 -0.094022 -0.184588 4 6 0 1.514721 -1.554452 -0.130325 5 6 0 0.726458 -2.139496 0.791698 6 6 0 0.039538 -1.338407 1.798320 7 1 0 -0.296855 0.609291 2.594834 8 1 0 0.579730 -3.217673 0.824668 9 1 0 -0.587194 -1.868373 2.514482 10 6 0 1.230876 2.041599 0.992312 11 1 0 0.759307 2.640860 1.757451 12 1 0 1.851730 2.622665 0.325696 13 6 0 2.434374 0.453753 -1.171772 14 1 0 2.599116 1.517140 -1.276476 15 1 0 2.907450 -0.123535 -1.952536 16 1 0 2.031665 -2.139947 -0.889793 17 8 0 -1.450374 -0.672768 -1.723386 18 16 0 -1.899516 0.239642 -0.755069 19 8 0 -2.054111 1.629338 -0.623224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473630 0.000000 3 C 2.526631 1.487229 0.000000 4 C 2.832736 2.526185 1.474149 0.000000 5 C 2.438741 2.875102 2.469879 1.346760 0.000000 6 C 1.346832 2.468919 2.874683 2.437727 1.458387 7 H 1.090416 2.187352 3.498403 3.923019 3.443007 8 H 3.393923 3.962095 3.471100 2.133664 1.088615 9 H 2.134839 3.471216 3.962410 3.392874 2.183386 10 C 2.441115 1.342525 2.484654 3.777891 4.216188 11 H 2.702737 2.137026 3.485814 4.662080 4.877045 12 H 3.451478 2.139542 2.767936 4.215429 4.915443 13 C 3.778080 2.485007 1.342525 2.441979 3.673844 14 H 4.216414 2.769756 2.140643 3.453152 4.599476 15 H 4.661789 3.485810 2.136694 2.703271 4.043717 16 H 3.922073 3.497733 2.188140 1.089416 2.128610 17 O 3.979570 3.870833 3.560541 3.479511 3.635318 18 S 3.341580 3.410741 3.667441 3.907185 3.866332 19 O 3.711093 3.573025 4.161129 4.807914 4.892615 6 7 8 9 10 6 C 0.000000 7 H 2.130990 0.000000 8 H 2.184365 4.306686 0.000000 9 H 1.089286 2.495911 2.457193 0.000000 10 C 3.673333 2.636957 5.302079 4.572774 0.000000 11 H 4.044045 2.438024 5.935044 4.766481 1.080245 12 H 4.598125 3.717402 5.998042 5.559546 1.080498 13 C 4.215272 4.655225 4.572182 5.301944 2.941585 14 H 4.915278 4.919134 5.559783 5.998803 2.700840 15 H 4.875423 5.610987 4.764959 5.933906 4.021297 16 H 3.440493 5.012279 2.491783 4.303634 4.654988 17 O 3.881408 4.649871 4.134059 4.487101 4.683151 18 S 3.573508 3.731890 4.538200 4.105591 4.012448 19 O 4.365175 3.805830 5.703247 4.922502 3.683891 11 12 13 14 15 11 H 0.000000 12 H 1.801011 0.000000 13 C 4.021148 2.699271 0.000000 14 H 3.721876 2.085120 1.081155 0.000000 15 H 5.101019 3.721088 1.080117 1.801094 0.000000 16 H 5.610964 4.918563 2.639880 3.720996 2.441791 17 O 5.289523 5.095341 4.082229 4.625342 4.398272 18 S 4.375836 4.573696 4.359138 4.705481 4.967166 19 O 3.821795 4.140379 4.672195 4.700197 5.427405 16 17 18 19 16 H 0.000000 17 O 3.869379 0.000000 18 S 4.597258 1.404229 0.000000 19 O 5.565262 2.621936 1.404470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986421 0.7842167 0.7198616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2751965083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000374 -0.000144 0.000452 Rot= 1.000000 -0.000013 -0.000093 -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) = -0.124847573534E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502626 0.000048472 0.000287195 2 6 0.000089693 -0.001031898 0.000119869 3 6 -0.000423956 -0.000841618 0.000872042 4 6 -0.000572277 0.000507549 0.000198043 5 6 0.000339829 0.000040938 0.000675989 6 6 0.000411247 -0.000653606 0.000403741 7 1 -0.000151762 0.000057059 -0.000170390 8 1 -0.000152375 0.000016419 -0.000150029 9 1 0.000016863 0.000164325 -0.000172244 10 6 0.000276966 0.000987946 0.000181080 11 1 -0.000077554 0.000121807 -0.000035157 12 1 0.000063036 0.000166443 0.000030784 13 6 0.000370580 0.000874706 -0.000838451 14 1 0.000123498 -0.000355635 0.000103049 15 1 0.000058803 -0.000080434 0.000032070 16 1 0.000405446 -0.000231972 -0.000444281 17 8 0.000331388 -0.001722584 -0.001949537 18 16 -0.001043854 -0.000697544 0.000429101 19 8 -0.000568198 0.002629627 0.000427125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629627 RMS 0.000656575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 89 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28895 NET REACTION COORDINATE UP TO THIS POINT = 12.52246 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208060 -0.003033 1.847856 2 6 0 1.063730 0.713925 0.886323 3 6 0 1.711327 -0.095921 -0.179460 4 6 0 1.514229 -1.554302 -0.127878 5 6 0 0.731750 -2.140682 0.798191 6 6 0 0.050951 -1.340853 1.809132 7 1 0 -0.282400 0.607518 2.606191 8 1 0 0.583151 -3.218840 0.829394 9 1 0 -0.570482 -1.869906 2.529316 10 6 0 1.232529 2.043123 0.994896 11 1 0 0.759982 2.642203 1.759899 12 1 0 1.849348 2.626444 0.327007 13 6 0 2.433620 0.452582 -1.171313 14 1 0 2.603283 1.513326 -1.273723 15 1 0 2.900399 -0.125083 -1.955755 16 1 0 2.029897 -2.139365 -0.891503 17 8 0 -1.462359 -0.672786 -1.740175 18 16 0 -1.907404 0.240523 -0.765502 19 8 0 -2.058830 1.634051 -0.621818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473345 0.000000 3 C 2.525559 1.486986 0.000000 4 C 2.831261 2.525155 1.472543 0.000000 5 C 2.438358 2.875197 2.469093 1.346744 0.000000 6 C 1.347570 2.469698 2.874231 2.436956 1.457812 7 H 1.090136 2.186626 3.497089 3.921285 3.442379 8 H 3.394020 3.962428 3.470330 2.134002 1.088797 9 H 2.134415 3.470772 3.961205 3.392095 2.183099 10 C 2.442096 1.344265 2.486739 3.779080 4.218258 11 H 2.703632 2.138610 3.487620 4.662965 4.878695 12 H 3.452674 2.141905 2.772513 4.218751 4.918997 13 C 3.778370 2.485712 1.343999 2.441642 3.674279 14 H 4.216716 2.770391 2.140717 3.450990 4.598612 15 H 4.661656 3.486358 2.137748 2.702826 4.043501 16 H 3.922638 3.497915 2.187271 1.091483 2.130787 17 O 4.014079 3.899049 3.583418 3.498092 3.662258 18 S 3.371075 3.432240 3.681285 3.916061 3.883350 19 O 3.730700 3.587688 4.171639 4.814179 4.904322 6 7 8 9 10 6 C 0.000000 7 H 2.131332 0.000000 8 H 2.184023 4.306646 0.000000 9 H 1.088458 2.495302 2.457687 0.000000 10 C 3.675649 2.636710 5.304464 4.573520 0.000000 11 H 4.045971 2.437768 5.937081 4.766682 1.080474 12 H 4.601127 3.716866 6.001915 5.560836 1.080188 13 C 4.216227 4.655138 4.572352 5.302192 2.943621 14 H 4.915763 4.919491 5.558545 5.998512 2.703014 15 H 4.875636 5.610550 4.764245 5.933573 4.023587 16 H 3.441988 5.012579 2.493959 4.305413 4.656984 17 O 3.915866 4.682134 4.155621 4.522952 4.703105 18 S 3.600645 3.760803 4.551236 4.134864 4.025860 19 O 4.383007 3.824855 5.712848 4.941917 3.689736 11 12 13 14 15 11 H 0.000000 12 H 1.800040 0.000000 13 C 4.023370 2.704073 0.000000 14 H 3.724913 2.090403 1.079097 0.000000 15 H 5.103463 3.726474 1.080244 1.799396 0.000000 16 H 5.613021 4.922428 2.638081 3.717124 2.438798 17 O 5.308339 5.111317 4.094962 4.639623 4.402285 18 S 4.388697 4.582508 4.365106 4.714299 4.966422 19 O 3.825526 4.142339 4.677599 4.709018 5.428434 16 17 18 19 16 H 0.000000 17 O 3.881616 0.000000 18 S 4.602400 1.407902 0.000000 19 O 5.570376 2.632109 1.409076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1952930 0.7778904 0.7151533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8330523186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000291 -0.000047 0.000358 Rot= 1.000000 0.000022 -0.000077 -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) = -0.125701457773E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277087 -0.000566812 0.000212822 2 6 0.000202692 0.001076106 0.000072320 3 6 0.000172318 0.000960685 -0.000640161 4 6 0.000368980 -0.000823271 -0.000232070 5 6 0.000198954 -0.000278290 0.000281223 6 6 0.000731075 0.000573263 0.000515988 7 1 -0.000120670 0.000064360 0.000033970 8 1 -0.000058799 0.000082734 -0.000141632 9 1 -0.000266631 -0.000053386 -0.000003317 10 6 0.000100196 -0.001057958 0.000285622 11 1 -0.000052724 -0.000077855 -0.000093556 12 1 0.000054229 -0.000014634 -0.000140558 13 6 -0.000259952 -0.000668035 0.000576263 14 1 0.000115904 0.000579623 0.000010053 15 1 -0.000006274 -0.000103228 0.000094814 16 1 -0.000268053 0.000118434 0.000198312 17 8 -0.000875444 0.001344410 0.000652147 18 16 -0.000473046 0.001191248 -0.001168633 19 8 0.000160157 -0.002347397 -0.000513608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347397 RMS 0.000588286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 90 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28885 NET REACTION COORDINATE UP TO THIS POINT = 12.81130 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220448 -0.006165 1.859027 2 6 0 1.067307 0.713615 0.890236 3 6 0 1.710806 -0.095243 -0.178933 4 6 0 1.515144 -1.556274 -0.126437 5 6 0 0.738437 -2.142625 0.804174 6 6 0 0.065840 -1.342885 1.821540 7 1 0 -0.263493 0.603558 2.623221 8 1 0 0.588605 -3.220551 0.833973 9 1 0 -0.549205 -1.872903 2.547255 10 6 0 1.237262 2.040407 1.000706 11 1 0 0.769055 2.638104 1.769353 12 1 0 1.847635 2.625748 0.327089 13 6 0 2.434622 0.451462 -1.167778 14 1 0 2.604999 1.513729 -1.270220 15 1 0 2.901574 -0.129793 -1.949503 16 1 0 2.022316 -2.140219 -0.894740 17 8 0 -1.473512 -0.666652 -1.750083 18 16 0 -1.916132 0.243122 -0.774404 19 8 0 -2.066038 1.633306 -0.631221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474385 0.000000 3 C 2.526338 1.487099 0.000000 4 C 2.832162 2.527168 1.475009 0.000000 5 C 2.438337 2.876398 2.470582 1.346520 0.000000 6 C 1.346154 2.469709 2.874791 2.437341 1.458426 7 H 1.090850 2.187780 3.498321 3.922887 3.443010 8 H 3.393899 3.963582 3.471724 2.133232 1.088697 9 H 2.133245 3.471153 3.962301 3.392701 2.183828 10 C 2.441123 1.342187 2.485316 3.779389 4.217251 11 H 2.702067 2.136693 3.486244 4.662989 4.877281 12 H 3.452758 2.140630 2.771023 4.219661 4.918872 13 C 3.778034 2.484692 1.341868 2.441482 3.673544 14 H 4.217623 2.769882 2.139924 3.452671 4.599574 15 H 4.659251 3.484248 2.134019 2.698260 4.038983 16 H 3.922263 3.498936 2.188915 1.090186 2.129474 17 O 4.041215 3.915633 3.596513 3.515639 3.687200 18 S 3.400306 3.448666 3.691038 3.928275 3.902619 19 O 3.757289 3.602570 4.178157 4.822146 4.917631 6 7 8 9 10 6 C 0.000000 7 H 2.130679 0.000000 8 H 2.184994 4.307120 0.000000 9 H 1.088973 2.494046 2.458882 0.000000 10 C 3.673236 2.636162 5.303417 4.571354 0.000000 11 H 4.042958 2.436108 5.935598 4.763625 1.080406 12 H 4.599807 3.717302 6.001774 5.559842 1.081175 13 C 4.215073 4.655602 4.571484 5.301639 2.942914 14 H 4.915949 4.920928 5.559395 5.999283 2.702813 15 H 4.871730 5.609390 4.759238 5.930189 4.022864 16 H 3.441180 5.012912 2.492207 4.304824 4.656894 17 O 3.947580 4.712045 4.177568 4.558125 4.716281 18 S 3.630780 3.795390 4.567014 4.168869 4.040439 19 O 4.406660 3.860173 5.723098 4.969607 3.706846 11 12 13 14 15 11 H 0.000000 12 H 1.801003 0.000000 13 C 4.022717 2.703090 0.000000 14 H 3.724770 2.088439 1.080709 0.000000 15 H 5.102821 3.726481 1.080276 1.802927 0.000000 16 H 5.612524 4.923192 2.638439 3.719118 2.434632 17 O 5.323246 5.117085 4.106431 4.649579 4.412410 18 S 4.406458 4.588696 4.373467 4.722383 4.972948 19 O 3.848393 4.149714 4.684078 4.716058 5.433558 16 17 18 19 16 H 0.000000 17 O 3.888936 0.000000 18 S 4.605016 1.405543 0.000000 19 O 5.569881 2.625404 1.405555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1946313 0.7714475 0.7105184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5243895092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000504 -0.000195 0.000605 Rot= 1.000000 -0.000007 -0.000080 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) = -0.126451149428E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675203 0.001207781 0.000185603 2 6 -0.000181641 -0.001732637 0.000480845 3 6 -0.000873348 -0.001548335 0.001628386 4 6 -0.000275817 0.000935144 -0.000152999 5 6 0.000093462 -0.000025703 0.000513024 6 6 0.000411770 -0.001158839 0.000340269 7 1 -0.000036679 -0.000062002 -0.000286056 8 1 -0.000075854 0.000049299 0.000008937 9 1 -0.000111772 -0.000050265 -0.000146926 10 6 0.000219560 0.001566244 -0.000149364 11 1 0.000045864 0.000070895 -0.000000963 12 1 -0.000081000 -0.000145539 0.000227808 13 6 0.000861246 0.000768759 -0.001226773 14 1 0.000128575 -0.000213885 -0.000086352 15 1 0.000150005 0.000225778 -0.000201803 16 1 0.000162402 -0.000053052 -0.000152036 17 8 -0.000107909 -0.000574651 -0.000920480 18 16 -0.000663519 -0.000534883 -0.000220985 19 8 -0.000340547 0.001275891 0.000159865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732637 RMS 0.000641433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 91 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29185 NET REACTION COORDINATE UP TO THIS POINT = 13.10315 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233419 -0.007790 1.870319 2 6 0 1.075926 0.710236 0.899406 3 6 0 1.715354 -0.098284 -0.172401 4 6 0 1.513933 -1.555592 -0.124923 5 6 0 0.742867 -2.143760 0.810353 6 6 0 0.077895 -1.345896 1.833099 7 1 0 -0.248248 0.601170 2.635442 8 1 0 0.591631 -3.221355 0.838617 9 1 0 -0.533819 -1.876770 2.561149 10 6 0 1.240674 2.040846 1.002596 11 1 0 0.774568 2.639915 1.771250 12 1 0 1.849054 2.623540 0.327150 13 6 0 2.433544 0.452565 -1.168033 14 1 0 2.609234 1.512920 -1.265332 15 1 0 2.893430 -0.122492 -1.958578 16 1 0 2.016174 -2.139066 -0.897815 17 8 0 -1.484456 -0.663686 -1.763954 18 16 0 -1.924528 0.244440 -0.783957 19 8 0 -2.073056 1.635173 -0.635779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472431 0.000000 3 C 2.525277 1.487058 0.000000 4 C 2.831324 2.524892 1.471928 0.000000 5 C 2.438326 2.874744 2.468909 1.347303 0.000000 6 C 1.347627 2.468912 2.873993 2.437217 1.457664 7 H 1.090069 2.186128 3.496992 3.921291 3.442078 8 H 3.394072 3.961773 3.469652 2.133967 1.088523 9 H 2.135178 3.470629 3.961576 3.392849 2.183231 10 C 2.442215 1.344735 2.486325 3.778933 4.218495 11 H 2.704256 2.138830 3.487204 4.663091 4.879332 12 H 3.451890 2.141480 2.770515 4.216850 4.917752 13 C 3.779426 2.486729 1.345554 2.442634 3.676045 14 H 4.217744 2.771538 2.142311 3.451954 4.600338 15 H 4.663611 3.487812 2.139832 2.705380 4.046903 16 H 3.922132 3.497512 2.186667 1.090894 2.130533 17 O 4.072989 3.941662 3.618218 3.531608 3.711960 18 S 3.430093 3.471801 3.706778 3.936680 3.919225 19 O 3.781493 3.623312 4.191854 4.827882 4.929611 6 7 8 9 10 6 C 0.000000 7 H 2.131006 0.000000 8 H 2.184094 4.306469 0.000000 9 H 1.089072 2.495446 2.457980 0.000000 10 C 3.675841 2.637374 5.304612 4.574453 0.000000 11 H 4.046711 2.439153 5.937825 4.768255 1.080263 12 H 4.600142 3.717106 6.000459 5.560721 1.079763 13 C 4.217859 4.656234 4.573508 5.304512 2.942313 14 H 4.917396 4.920623 5.559738 6.000895 2.700955 15 H 4.878603 5.612384 4.767130 5.937294 4.022461 16 H 3.441502 5.012026 2.493164 4.305310 4.656675 17 O 3.980595 4.741599 4.198236 4.591492 4.732296 18 S 3.658940 3.824848 4.579906 4.198016 4.054300 19 O 4.428173 3.885869 5.732388 4.992329 3.718824 11 12 13 14 15 11 H 0.000000 12 H 1.800060 0.000000 13 C 4.021951 2.700061 0.000000 14 H 3.722492 2.085029 1.079207 0.000000 15 H 5.102166 3.722361 1.080347 1.798870 0.000000 16 H 5.612857 4.920456 2.638896 3.718036 2.441591 17 O 5.339910 5.127461 4.117264 4.663103 4.415502 18 S 4.421821 4.597238 4.379911 4.732416 4.972635 19 O 3.861639 4.157770 4.689488 4.726004 5.431866 16 17 18 19 16 H 0.000000 17 O 3.896326 0.000000 18 S 4.606864 1.406680 0.000000 19 O 5.570938 2.627543 1.406470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1923449 0.7650072 0.7057226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1241336916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000314 0.000002 0.000287 Rot= 1.000000 -0.000008 -0.000096 -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) = -0.127155515767E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190375 -0.000929637 0.000689819 2 6 0.000565367 0.001795499 -0.000438545 3 6 0.000970339 0.002030829 -0.002161347 4 6 -0.000079163 -0.001120385 0.000311716 5 6 0.000522390 0.000088718 -0.000172869 6 6 0.000305761 0.000445182 0.000493020 7 1 -0.000142995 0.000106788 0.000053320 8 1 -0.000053391 -0.000033774 -0.000076898 9 1 -0.000053254 0.000140243 -0.000160565 10 6 0.000039193 -0.001701626 0.000462981 11 1 -0.000099430 -0.000029119 -0.000073595 12 1 0.000101348 0.000170925 -0.000274173 13 6 -0.000906369 -0.001417841 0.001960603 14 1 -0.000076729 0.000492615 0.000045822 15 1 -0.000155484 -0.000166277 0.000266756 16 1 -0.000100785 -0.000022309 0.000000802 17 8 -0.000460062 0.000290768 -0.000104095 18 16 -0.000374235 -0.000402975 -0.000793190 19 8 -0.000192874 0.000262374 -0.000029561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161347 RMS 0.000710746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 92 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29071 NET REACTION COORDINATE UP TO THIS POINT = 13.39386 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246947 -0.009333 1.883091 2 6 0 1.077627 0.712197 0.900416 3 6 0 1.711336 -0.095623 -0.175446 4 6 0 1.511161 -1.556479 -0.125585 5 6 0 0.748170 -2.143894 0.814890 6 6 0 0.090742 -1.346749 1.844630 7 1 0 -0.226985 0.599578 2.653967 8 1 0 0.596302 -3.221634 0.843899 9 1 0 -0.512081 -1.878471 2.578730 10 6 0 1.245825 2.039252 1.007139 11 1 0 0.787332 2.637458 1.781175 12 1 0 1.846785 2.624209 0.324040 13 6 0 2.438382 0.449526 -1.158954 14 1 0 2.614008 1.513200 -1.255469 15 1 0 2.899187 -0.127412 -1.947120 16 1 0 2.004880 -2.138953 -0.904012 17 8 0 -1.495711 -0.662396 -1.776560 18 16 0 -1.932250 0.244448 -0.794310 19 8 0 -2.077424 1.637060 -0.636303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475224 0.000000 3 C 2.527737 1.487159 0.000000 4 C 2.833139 2.527355 1.475349 0.000000 5 C 2.438981 2.876302 2.470600 1.345995 0.000000 6 C 1.347057 2.470778 2.876169 2.437893 1.458772 7 H 1.090703 2.188523 3.499424 3.923728 3.443802 8 H 3.394238 3.963571 3.471932 2.132981 1.088775 9 H 2.133943 3.472099 3.963283 3.392714 2.183990 10 C 2.441669 1.341922 2.484532 3.779253 4.217029 11 H 2.703313 2.136969 3.485955 4.663558 4.878172 12 H 3.453356 2.140001 2.768631 4.218170 4.917590 13 C 3.777165 2.482269 1.339057 2.439600 3.671335 14 H 4.215643 2.765848 2.137657 3.451932 4.598051 15 H 4.660347 3.483029 2.133267 2.699414 4.040021 16 H 3.923462 3.499260 2.189104 1.090405 2.129312 17 O 4.105653 3.959517 3.629042 3.544909 3.734360 18 S 3.461470 3.485720 3.711382 3.943045 3.934253 19 O 3.802717 3.629218 4.191573 4.830887 4.938173 6 7 8 9 10 6 C 0.000000 7 H 2.131705 0.000000 8 H 2.184547 4.307645 0.000000 9 H 1.088589 2.495529 2.458097 0.000000 10 C 3.674318 2.637019 5.303343 4.572601 0.000000 11 H 4.045142 2.437941 5.936660 4.766359 1.080369 12 H 4.600478 3.718630 6.000654 5.560756 1.081643 13 C 4.214207 4.654574 4.569694 5.300480 2.939623 14 H 4.914956 4.918296 5.558519 5.998078 2.695933 15 H 4.873553 5.609944 4.761016 5.931802 4.019414 16 H 3.441881 5.013979 2.492285 4.304932 4.656830 17 O 4.012254 4.778265 4.218178 4.627625 4.750147 18 S 3.686246 3.863245 4.592497 4.230965 4.070221 19 O 4.445120 3.914891 5.739924 5.014549 3.729161 11 12 13 14 15 11 H 0.000000 12 H 1.801627 0.000000 13 C 4.019623 2.697870 0.000000 14 H 3.717783 2.077937 1.082386 0.000000 15 H 5.099473 3.719830 1.080002 1.803140 0.000000 16 H 5.613088 4.921465 2.636882 3.719244 2.436012 17 O 5.362723 5.136786 4.134597 4.679160 4.430623 18 S 4.444743 4.603810 4.390609 4.742453 4.980967 19 O 3.879668 4.158862 4.698500 4.733734 5.440428 16 17 18 19 16 H 0.000000 17 O 3.898166 0.000000 18 S 4.603654 1.406324 0.000000 19 O 5.567329 2.631744 1.409046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1908032 0.7596018 0.7015999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8157595078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000603 -0.000101 0.000685 Rot= 1.000000 0.000000 -0.000068 0.000021 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) = -0.127452257991E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509412 0.000291306 -0.000632344 2 6 -0.000491545 -0.002258973 0.001242759 3 6 -0.002173653 -0.003342732 0.004434153 4 6 -0.000190537 0.001143251 -0.000571984 5 6 -0.000546838 -0.000176992 0.000940589 6 6 0.000991664 0.000119653 0.000217170 7 1 0.000068947 -0.000125792 -0.000251271 8 1 -0.000015313 0.000029497 -0.000001063 9 1 -0.000211013 -0.000060731 -0.000095705 10 6 0.000302501 0.001915544 -0.000218394 11 1 0.000033488 0.000041950 -0.000032233 12 1 -0.000260725 -0.000130787 0.000337913 13 6 0.002222473 0.003184522 -0.004164829 14 1 0.000233902 -0.000799478 -0.000095864 15 1 0.000348679 0.000047996 -0.000163709 16 1 0.000143596 -0.000011927 -0.000068307 17 8 -0.000391097 0.000428594 -0.000243157 18 16 -0.000757057 0.002268479 -0.000084387 19 8 0.000183120 -0.002563381 -0.000549338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004434153 RMS 0.001308620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 93 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 13.68429 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256825 -0.012059 1.891030 2 6 0 1.082113 0.708288 0.908299 3 6 0 1.714205 -0.100410 -0.167546 4 6 0 1.503265 -1.555169 -0.128881 5 6 0 0.747617 -2.145338 0.818044 6 6 0 0.105580 -1.348996 1.856273 7 1 0 -0.198645 0.593615 2.677339 8 1 0 0.597710 -3.222996 0.847724 9 1 0 -0.477792 -1.881190 2.604853 10 6 0 1.244803 2.040122 1.009261 11 1 0 0.800394 2.633498 1.795237 12 1 0 1.832523 2.629199 0.317450 13 6 0 2.438066 0.453135 -1.162200 14 1 0 2.628405 1.508727 -1.246802 15 1 0 2.904322 -0.129228 -1.943101 16 1 0 1.984270 -2.135211 -0.916321 17 8 0 -1.500474 -0.656892 -1.783954 18 16 0 -1.936754 0.247137 -0.798524 19 8 0 -2.084268 1.633906 -0.649921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471652 0.000000 3 C 2.523786 1.486935 0.000000 4 C 2.831049 2.525143 1.470481 0.000000 5 C 2.437838 2.874581 2.467268 1.347579 0.000000 6 C 1.345914 2.466716 2.870972 2.436568 1.457495 7 H 1.092051 2.187005 3.497718 3.922835 3.443000 8 H 3.393347 3.961478 3.468122 2.134346 1.088439 9 H 2.131398 3.466553 3.957552 3.391780 2.182678 10 C 2.442348 1.345527 2.487386 3.779985 4.219222 11 H 2.702519 2.138330 3.487380 4.662744 4.878008 12 H 3.454738 2.145254 2.774885 4.220966 4.921770 13 C 3.781062 2.488108 1.348972 2.444358 3.678457 14 H 4.217009 2.770592 2.142400 3.450094 4.599255 15 H 4.660851 3.486024 2.137710 2.699568 4.042277 16 H 3.920849 3.496944 2.184952 1.089898 2.130126 17 O 4.124248 3.972619 3.640963 3.545224 3.746969 18 S 3.480327 3.498494 3.721347 3.940870 3.942471 19 O 3.827055 3.648394 4.203443 4.828257 4.945419 6 7 8 9 10 6 C 0.000000 7 H 2.130830 0.000000 8 H 2.184317 4.306761 0.000000 9 H 1.088083 2.491553 2.458587 0.000000 10 C 3.674422 2.637879 5.305208 4.570551 0.000000 11 H 4.043111 2.436658 5.936108 4.761474 1.080441 12 H 4.601775 3.719989 6.004509 5.559979 1.082140 13 C 4.218927 4.659832 4.576094 5.304902 2.942388 14 H 4.915312 4.922247 5.558773 5.997936 2.699361 15 H 4.874016 5.612430 4.762412 5.932281 4.022005 16 H 3.440187 5.012584 2.493527 4.304061 4.657047 17 O 4.038523 4.812656 4.232374 4.669733 4.755259 18 S 3.710352 3.901627 4.601680 4.270986 4.074947 19 O 4.469244 3.963387 5.746776 5.052743 3.741739 11 12 13 14 15 11 H 0.000000 12 H 1.802543 0.000000 13 C 4.022734 2.700241 0.000000 14 H 3.723000 2.082251 1.075947 0.000000 15 H 5.102385 3.723944 1.079975 1.801072 0.000000 16 H 5.612013 4.923903 2.639304 3.715160 2.434080 17 O 5.378779 5.130610 4.138942 4.693196 4.439143 18 S 4.462544 4.596418 4.394741 4.757440 4.988760 19 O 3.911426 4.155437 4.701931 4.751970 5.446741 16 17 18 19 16 H 0.000000 17 O 3.883511 0.000000 18 S 4.589541 1.406655 0.000000 19 O 5.552496 2.621946 1.402488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1899581 0.7553410 0.6987603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5963225257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000645 -0.000118 0.000677 Rot= 1.000000 -0.000020 -0.000129 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) = -0.126826921112E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001494003 0.001306373 0.002663027 2 6 0.000845458 0.002955029 -0.001084673 3 6 0.002033804 0.005003660 -0.005423917 4 6 -0.000564767 -0.001503843 0.000721508 5 6 0.000822987 0.000096664 -0.000323390 6 6 0.000450918 -0.001398835 0.000813944 7 1 -0.000397773 -0.000255448 -0.001041688 8 1 -0.000332227 -0.000005010 -0.000261583 9 1 -0.000872336 -0.000335170 -0.000140793 10 6 0.000508421 -0.002038518 0.000017335 11 1 -0.000417202 0.000113119 -0.000548851 12 1 -0.000397884 -0.000716844 0.000651581 13 6 -0.001776140 -0.005092419 0.006269993 14 1 -0.000218927 0.001805119 -0.000592828 15 1 -0.000511840 0.000306532 -0.000601757 16 1 0.000255440 -0.000369615 -0.000269441 17 8 -0.000397079 -0.000126557 -0.000128738 18 16 0.000206578 -0.004153504 -0.001382936 19 8 -0.000731435 0.004409268 0.000663209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006269993 RMS 0.001911206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 94 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28023 NET REACTION COORDINATE UP TO THIS POINT = 13.96453 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272060 -0.013180 1.905733 2 6 0 1.083154 0.711198 0.908191 3 6 0 1.709258 -0.094859 -0.173136 4 6 0 1.497469 -1.554789 -0.130293 5 6 0 0.748123 -2.145151 0.819664 6 6 0 0.115205 -1.351406 1.866769 7 1 0 -0.180722 0.590313 2.691556 8 1 0 0.591165 -3.222516 0.844621 9 1 0 -0.459244 -1.887141 2.621253 10 6 0 1.243900 2.040434 1.011843 11 1 0 0.795848 2.634511 1.795230 12 1 0 1.826762 2.630507 0.321827 13 6 0 2.444002 0.447023 -1.153196 14 1 0 2.637226 1.508488 -1.244400 15 1 0 2.896212 -0.126243 -1.949978 16 1 0 1.968248 -2.134404 -0.924961 17 8 0 -1.506597 -0.657987 -1.792595 18 16 0 -1.940684 0.245754 -0.807564 19 8 0 -2.086088 1.638176 -0.647872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475699 0.000000 3 C 2.528617 1.486944 0.000000 4 C 2.832594 2.526817 1.475834 0.000000 5 C 2.439566 2.877292 2.472475 1.346278 0.000000 6 C 1.347950 2.471868 2.877695 2.437268 1.458440 7 H 1.089373 2.189152 3.499706 3.921813 3.442310 8 H 3.395236 3.964871 3.473932 2.133813 1.089024 9 H 2.135065 3.473462 3.965260 3.392667 2.184039 10 C 2.441484 1.342926 2.486002 3.780793 4.219224 11 H 2.701265 2.137409 3.486867 4.663705 4.878440 12 H 3.451802 2.140216 2.772438 4.222505 4.921200 13 C 3.779704 2.484153 1.339404 2.439161 3.672539 14 H 4.222893 2.772086 2.139965 3.453107 4.601972 15 H 4.665347 3.486777 2.137057 2.703420 4.044897 16 H 3.922942 3.498755 2.189078 1.090451 2.128975 17 O 4.154158 3.984436 3.644378 3.548509 3.757569 18 S 3.510736 3.507713 3.720295 3.939739 3.948922 19 O 3.848213 3.650304 4.199219 4.827504 4.949746 6 7 8 9 10 6 C 0.000000 7 H 2.130285 0.000000 8 H 2.184578 4.306349 0.000000 9 H 1.089151 2.494051 2.458253 0.000000 10 C 3.675517 2.637013 5.305909 4.573483 0.000000 11 H 4.044246 2.436357 5.937198 4.764757 1.080450 12 H 4.601293 3.715912 6.004822 5.560785 1.078905 13 C 4.216376 4.657449 4.570535 5.303171 2.943908 14 H 4.921276 4.927030 5.561724 6.005139 2.704618 15 H 4.878789 5.614696 4.765494 5.937676 4.024550 16 H 3.441019 5.012120 2.492341 4.304589 4.658880 17 O 4.062268 4.839815 4.234657 4.699981 4.765667 18 S 3.732246 3.931924 4.600964 4.301243 4.083221 19 O 4.484051 3.985000 5.746438 5.075595 3.742364 11 12 13 14 15 11 H 0.000000 12 H 1.798253 0.000000 13 C 4.024268 2.706341 0.000000 14 H 3.727996 2.090179 1.082757 0.000000 15 H 5.104887 3.728872 1.080735 1.799238 0.000000 16 H 5.613957 4.927360 2.634805 3.717558 2.438133 17 O 5.386491 5.137729 4.151760 4.708015 4.437595 18 S 4.468703 4.599590 4.402890 4.768919 4.983879 19 O 3.907299 4.151559 4.711254 4.762601 5.443526 16 17 18 19 16 H 0.000000 17 O 3.873905 0.000000 18 S 4.578065 1.405512 0.000000 19 O 5.544978 2.630317 1.409072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1873879 0.7520083 0.6962328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3402670114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000036 -0.000028 0.000217 Rot= 1.000000 -0.000038 -0.000093 -0.000001 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) = -0.128027994546E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148167 -0.001184113 -0.001050006 2 6 -0.000424132 -0.001139380 0.001601816 3 6 -0.001920687 -0.003612417 0.003973316 4 6 -0.000774168 0.001120523 -0.000883375 5 6 -0.000359531 0.000102687 0.000657965 6 6 0.001763179 0.000892395 0.000980311 7 1 -0.000306033 0.000383470 -0.000043157 8 1 -0.000018117 0.000196321 -0.000098110 9 1 -0.000602098 0.000210569 -0.000641984 10 6 -0.000385467 0.000203840 0.000449489 11 1 -0.000187952 -0.000000142 -0.000073955 12 1 0.000481935 0.000351863 -0.000583027 13 6 0.002101301 0.003550822 -0.004321738 14 1 -0.000121333 -0.000894615 0.000283466 15 1 0.000114854 -0.000265213 0.000506448 16 1 0.000373443 -0.000035024 0.000052842 17 8 -0.000108183 -0.000204729 -0.000820753 18 16 -0.000937912 0.002891030 0.000509263 19 8 0.000162733 -0.002567887 -0.000498814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321738 RMS 0.001356464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 95 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25846 NET REACTION COORDINATE UP TO THIS POINT = 14.22299 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286312 -0.016103 1.916686 2 6 0 1.090380 0.708452 0.917221 3 6 0 1.713150 -0.098713 -0.165326 4 6 0 1.491021 -1.553609 -0.132221 5 6 0 0.745222 -2.145008 0.821217 6 6 0 0.128762 -1.352370 1.878546 7 1 0 -0.155565 0.588746 2.710514 8 1 0 0.575557 -3.220648 0.836347 9 1 0 -0.444968 -1.889265 2.633390 10 6 0 1.241646 2.040734 1.013572 11 1 0 0.780144 2.638332 1.786236 12 1 0 1.822342 2.632318 0.321449 13 6 0 2.441866 0.450789 -1.155583 14 1 0 2.644942 1.506724 -1.235673 15 1 0 2.883675 -0.126872 -1.954125 16 1 0 1.952912 -2.132693 -0.933076 17 8 0 -1.513703 -0.655293 -1.802430 18 16 0 -1.943860 0.247460 -0.812877 19 8 0 -2.090493 1.635700 -0.656955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473239 0.000000 3 C 2.525365 1.487033 0.000000 4 C 2.830771 2.525621 1.472127 0.000000 5 C 2.437803 2.875862 2.469307 1.347224 0.000000 6 C 1.346063 2.468975 2.873909 2.437094 1.458164 7 H 1.091449 2.186917 3.497879 3.921998 3.443003 8 H 3.394098 3.963509 3.470438 2.134295 1.089043 9 H 2.134753 3.471406 3.961863 3.392539 2.183100 10 C 2.441077 1.344300 2.487841 3.780784 4.219464 11 H 2.703131 2.139129 3.488626 4.664567 4.879839 12 H 3.452289 2.142889 2.776221 4.223455 4.922682 13 C 3.781962 2.487855 1.346695 2.443150 3.677567 14 H 4.221316 2.772879 2.142733 3.451779 4.601617 15 H 4.662805 3.486876 2.137925 2.700815 4.043313 16 H 3.921563 3.498523 2.187236 1.090895 2.129839 17 O 4.180962 4.004691 3.660939 3.553159 3.769021 18 S 3.534635 3.523119 3.729998 3.937709 3.952889 19 O 3.873150 3.668212 4.209227 4.824343 4.951771 6 7 8 9 10 6 C 0.000000 7 H 2.130949 0.000000 8 H 2.185467 4.307960 0.000000 9 H 1.089592 2.496045 2.458336 0.000000 10 C 3.674214 2.634403 5.306338 4.573114 0.000000 11 H 4.044567 2.435292 5.939006 4.766310 1.080332 12 H 4.601141 3.714287 6.006396 5.561517 1.079913 13 C 4.219925 4.659655 4.574968 5.307162 2.945112 14 H 4.919750 4.925233 5.560905 6.004160 2.704350 15 H 4.876552 5.613194 4.762939 5.935587 4.025171 16 H 3.441169 5.012749 2.492310 4.304505 4.659703 17 O 4.090622 4.874304 4.231926 4.726667 4.773927 18 S 3.754860 3.965950 4.592948 4.323080 4.086465 19 O 4.503601 4.022426 5.737760 5.095047 3.749382 11 12 13 14 15 11 H 0.000000 12 H 1.797724 0.000000 13 C 4.025042 2.706382 0.000000 14 H 3.726921 2.090039 1.078264 0.000000 15 H 5.105046 3.730656 1.080073 1.800501 0.000000 16 H 5.615401 4.929119 2.638743 3.716965 2.435607 17 O 5.384072 5.142805 4.157927 4.721214 4.431611 18 S 4.460029 4.599839 4.403792 4.777197 4.974703 19 O 3.900643 4.154612 4.711149 4.772410 5.434304 16 17 18 19 16 H 0.000000 17 O 3.867286 0.000000 18 S 4.567757 1.406845 0.000000 19 O 5.534090 2.625538 1.404644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863693 0.7482491 0.6936541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1381883997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000184 0.000039 0.000121 Rot= 1.000000 -0.000008 -0.000083 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) = -0.128783237597E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909597 0.001109708 0.001356480 2 6 0.000776732 0.000967265 0.000211147 3 6 0.001819359 0.002653644 -0.002728990 4 6 -0.000710421 -0.000900386 -0.000102620 5 6 0.000031780 0.000182263 -0.000295980 6 6 0.000276679 -0.001558988 0.000542095 7 1 -0.000255572 -0.000240539 -0.000627398 8 1 0.000182249 0.000245095 0.000126441 9 1 -0.000237206 0.000331621 -0.000445796 10 6 -0.000701176 -0.000850559 -0.000408668 11 1 0.000199772 -0.000238371 0.000283111 12 1 0.000254223 -0.000149168 -0.000282698 13 6 -0.001848160 -0.002525525 0.003216567 14 1 -0.000166882 0.000803285 -0.000178813 15 1 0.000152275 0.000034174 0.000032796 16 1 0.000151615 0.000023025 0.000078577 17 8 -0.000469904 0.000283426 0.000079601 18 16 0.000029145 -0.002174530 -0.001104938 19 8 -0.000394105 0.002004559 0.000249087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216567 RMS 0.001039914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 96 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26668 NET REACTION COORDINATE UP TO THIS POINT = 14.48967 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303682 -0.017532 1.930923 2 6 0 1.096762 0.707905 0.923450 3 6 0 1.713876 -0.097589 -0.163879 4 6 0 1.485406 -1.552481 -0.134701 5 6 0 0.744885 -2.144495 0.822106 6 6 0 0.138192 -1.354678 1.887057 7 1 0 -0.136482 0.585784 2.723968 8 1 0 0.571391 -3.219094 0.834723 9 1 0 -0.439901 -1.889951 2.638964 10 6 0 1.240331 2.042717 1.009130 11 1 0 0.790139 2.637830 1.790496 12 1 0 1.808117 2.634194 0.300485 13 6 0 2.447874 0.448240 -1.145689 14 1 0 2.650368 1.508044 -1.225796 15 1 0 2.893069 -0.127789 -1.943520 16 1 0 1.941774 -2.129816 -0.940728 17 8 0 -1.522813 -0.653950 -1.813215 18 16 0 -1.949591 0.246861 -0.820871 19 8 0 -2.095648 1.636957 -0.656764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473172 0.000000 3 C 2.526510 1.487258 0.000000 4 C 2.831844 2.525881 1.473011 0.000000 5 C 2.438874 2.875809 2.470007 1.346972 0.000000 6 C 1.348062 2.470150 2.875655 2.437543 1.458083 7 H 1.089337 2.185787 3.497211 3.921057 3.442137 8 H 3.394601 3.962980 3.470774 2.133730 1.088587 9 H 2.135460 3.471769 3.963238 3.393216 2.183915 10 C 2.443694 1.345242 2.486183 3.780722 4.220567 11 H 2.703203 2.137848 3.486458 4.663527 4.879596 12 H 3.457355 2.145857 2.772572 4.221585 4.923253 13 C 3.778895 2.484808 1.341877 2.439534 3.673509 14 H 4.218909 2.770049 2.140734 3.451729 4.600631 15 H 4.661373 3.484914 2.135072 2.698720 4.041100 16 H 3.923196 3.498838 2.187550 1.091452 2.130808 17 O 4.214224 4.025687 3.675052 3.560077 3.782737 18 S 3.566443 3.540548 3.737817 3.937977 3.959565 19 O 3.897466 3.681262 4.214743 4.823796 4.955307 6 7 8 9 10 6 C 0.000000 7 H 2.131023 0.000000 8 H 2.184288 4.306672 0.000000 9 H 1.089070 2.495707 2.458581 0.000000 10 C 3.678010 2.637979 5.307028 4.576616 0.000000 11 H 4.046539 2.437394 5.938426 4.767987 1.080447 12 H 4.606187 3.721655 6.006320 5.566863 1.083700 13 C 4.216953 4.655326 4.570838 5.303771 2.940028 14 H 4.918949 4.921151 5.560010 6.002708 2.696104 15 H 4.875236 5.610063 4.760777 5.934061 4.020048 16 H 3.442399 5.012347 2.493332 4.306287 4.658755 17 O 4.116062 4.903558 4.239956 4.745766 4.782532 18 S 3.775797 3.996013 4.594473 4.337694 4.092628 19 O 4.517848 4.046313 5.737496 5.103176 3.750813 11 12 13 14 15 11 H 0.000000 12 H 1.804557 0.000000 13 C 4.020395 2.697981 0.000000 14 H 3.719528 2.075363 1.081945 0.000000 15 H 5.100376 3.720380 1.080066 1.802770 0.000000 16 H 5.613937 4.924861 2.635245 3.717175 2.432831 17 O 5.401138 5.135632 4.174538 4.736530 4.449027 18 S 4.476839 4.590987 4.414040 4.786874 4.985184 19 O 3.913897 4.141278 4.721830 4.781745 5.445858 16 17 18 19 16 H 0.000000 17 O 3.865589 0.000000 18 S 4.561324 1.406537 0.000000 19 O 5.529013 2.629405 1.407349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1852920 0.7440883 0.6901440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8801699434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000201 0.000031 0.000150 Rot= 1.000000 0.000007 -0.000042 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129574103066E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414455 -0.001338487 -0.000100416 2 6 0.000725711 0.002158733 -0.000124377 3 6 -0.000889920 -0.000435337 0.001806541 4 6 -0.000347225 -0.000752779 -0.000139018 5 6 -0.000088782 0.000240746 -0.000073697 6 6 0.000518119 0.001081836 0.000238054 7 1 -0.000256143 0.000206150 0.000304948 8 1 0.000172185 -0.000048637 0.000084166 9 1 0.000022338 0.000158951 -0.000192945 10 6 0.000069341 -0.001454319 -0.000689413 11 1 0.000221962 0.000097104 -0.000214098 12 1 -0.000855887 -0.001055429 0.001161298 13 6 0.001043906 0.001622844 -0.001472673 14 1 -0.000049149 -0.000744928 -0.000030623 15 1 0.000212723 0.000070368 -0.000098524 16 1 -0.000126003 0.000087819 0.000282212 17 8 -0.000411000 0.000400009 -0.000058128 18 16 -0.000360474 0.000617889 -0.000417263 19 8 -0.000016155 -0.000912533 -0.000266045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158733 RMS 0.000706206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 97 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 14.75864 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319272 -0.018196 1.943215 2 6 0 1.101505 0.708296 0.927683 3 6 0 1.713960 -0.097787 -0.161363 4 6 0 1.477426 -1.552486 -0.137555 5 6 0 0.744321 -2.142873 0.825457 6 6 0 0.151161 -1.353322 1.899027 7 1 0 -0.106475 0.584634 2.747778 8 1 0 0.568959 -3.216689 0.838223 9 1 0 -0.421796 -1.888239 2.655053 10 6 0 1.245444 2.038210 1.015399 11 1 0 0.805117 2.636569 1.799640 12 1 0 1.810324 2.622582 0.308667 13 6 0 2.450841 0.451681 -1.142919 14 1 0 2.661369 1.507982 -1.213830 15 1 0 2.899444 -0.122750 -1.939879 16 1 0 1.919753 -2.128112 -0.951859 17 8 0 -1.531491 -0.652314 -1.824105 18 16 0 -1.955940 0.246381 -0.829328 19 8 0 -2.102647 1.635404 -0.663497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473426 0.000000 3 C 2.526013 1.486907 0.000000 4 C 2.832838 2.527288 1.473996 0.000000 5 C 2.438094 2.875273 2.469088 1.346624 0.000000 6 C 1.346394 2.469197 2.874703 2.438506 1.458691 7 H 1.091781 2.187979 3.498969 3.924432 3.443612 8 H 3.393187 3.961959 3.469547 2.132377 1.088116 9 H 2.133766 3.470770 3.962243 3.393882 2.184511 10 C 2.438738 1.340554 2.483296 3.778388 4.215289 11 H 2.702672 2.136912 3.485431 4.664001 4.878094 12 H 3.445096 2.133095 2.762357 4.212021 4.910499 13 C 3.780026 2.484744 1.344753 2.444376 3.676741 14 H 4.216820 2.767445 2.140972 3.453483 4.600273 15 H 4.663330 3.485131 2.137549 2.704561 4.046300 16 H 3.923613 3.499631 2.188482 1.090912 2.130895 17 O 4.245013 4.044288 3.688518 3.564876 3.797534 18 S 3.596330 3.556462 3.746037 3.937318 3.967148 19 O 3.923650 3.695669 4.221680 4.822466 4.959596 6 7 8 9 10 6 C 0.000000 7 H 2.131297 0.000000 8 H 2.184490 4.307281 0.000000 9 H 1.089032 2.494619 2.459115 0.000000 10 C 3.671614 2.634713 5.301226 4.570029 0.000000 11 H 4.044350 2.437295 5.936390 4.765599 1.080257 12 H 4.592372 3.711686 5.993205 5.552962 1.077055 13 C 4.219004 4.657796 4.574204 5.305832 2.937412 14 H 4.917121 4.920149 5.559822 6.000706 2.693593 15 H 4.878993 5.613383 4.766705 5.938096 4.017354 16 H 3.443220 5.015167 2.492797 4.306995 4.656504 17 O 4.145412 4.945991 4.251576 4.777216 4.797194 18 S 3.800375 4.041116 4.598771 4.364759 4.106401 19 O 4.536371 4.089696 5.738942 5.123875 3.767050 11 12 13 14 15 11 H 0.000000 12 H 1.798232 0.000000 13 C 4.017561 2.688898 0.000000 14 H 3.714886 2.069929 1.079408 0.000000 15 H 5.097456 3.712006 1.079982 1.800865 0.000000 16 H 5.613853 4.916298 2.640812 3.720188 2.440790 17 O 5.422916 5.142119 4.188292 4.755985 4.463970 18 S 4.499767 4.596314 4.422692 4.801981 4.994430 19 O 3.940110 4.151020 4.729197 4.797390 5.453547 16 17 18 19 16 H 0.000000 17 O 3.853554 0.000000 18 S 4.546892 1.406197 0.000000 19 O 5.516059 2.628095 1.406558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1846011 0.7390777 0.6866090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6407552799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000610 -0.000016 0.000708 Rot= 1.000000 -0.000047 -0.000081 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) = -0.129872552926E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207851 0.000517931 0.001020117 2 6 -0.000025277 -0.003889291 0.000779121 3 6 0.000569337 0.000357009 -0.001554938 4 6 -0.000162239 0.000797932 -0.000259876 5 6 -0.000231825 0.000152684 0.000315495 6 6 0.000176986 -0.000736771 -0.000158371 7 1 -0.000040869 -0.000317381 -0.000744191 8 1 -0.000059856 -0.000298776 0.000087142 9 1 0.000151497 -0.000021292 -0.000098186 10 6 -0.000037254 0.002684765 0.001139251 11 1 -0.000180890 0.000035183 0.000018793 12 1 0.000814471 0.001606886 -0.001263688 13 6 -0.000224442 -0.001451531 0.001657551 14 1 -0.000121695 0.000425713 -0.000265975 15 1 -0.000191949 0.000004347 -0.000193962 16 1 0.000095272 0.000033337 0.000224086 17 8 -0.000295650 0.000095641 -0.000281634 18 16 -0.000320825 0.000139456 -0.000303592 19 8 -0.000122644 -0.000135842 -0.000117143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889291 RMS 0.000852034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 98 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28855 NET REACTION COORDINATE UP TO THIS POINT = 15.04719 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335847 -0.021252 1.956768 2 6 0 1.110645 0.705720 0.937090 3 6 0 1.714429 -0.097068 -0.159838 4 6 0 1.467683 -1.550145 -0.141604 5 6 0 0.741943 -2.142791 0.825888 6 6 0 0.162326 -1.356193 1.908159 7 1 0 -0.084121 0.579759 2.763046 8 1 0 0.562738 -3.216609 0.836730 9 1 0 -0.400988 -1.891131 2.669787 10 6 0 1.239608 2.043115 1.013832 11 1 0 0.801576 2.637814 1.802005 12 1 0 1.785266 2.639721 0.291083 13 6 0 2.456235 0.447759 -1.137031 14 1 0 2.674286 1.504239 -1.206841 15 1 0 2.894318 -0.123613 -1.942793 16 1 0 1.898194 -2.125375 -0.962208 17 8 0 -1.537763 -0.649884 -1.832601 18 16 0 -1.959662 0.246817 -0.835362 19 8 0 -2.107188 1.634832 -0.669129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472597 0.000000 3 C 2.527104 1.487372 0.000000 4 C 2.832266 2.525863 1.473991 0.000000 5 C 2.438182 2.874425 2.470296 1.346836 0.000000 6 C 1.347048 2.468556 2.875940 2.437848 1.458082 7 H 1.089804 2.185737 3.498018 3.921936 3.441983 8 H 3.393563 3.961684 3.471466 2.133814 1.088723 9 H 2.132550 3.468560 3.962377 3.392952 2.183939 10 C 2.442852 1.345789 2.486632 3.781345 4.219574 11 H 2.703976 2.139296 3.487364 4.664795 4.879605 12 H 3.457759 2.147742 2.774592 4.224104 4.924119 13 C 3.779895 2.485787 1.342393 2.441256 3.674615 14 H 4.219460 2.771110 2.140497 3.452519 4.600735 15 H 4.665064 3.487551 2.138170 2.704545 4.046651 16 H 3.922840 3.498952 2.188971 1.090697 2.129437 17 O 4.273746 4.064839 3.698715 3.564077 3.807019 18 S 3.624529 3.574768 3.751470 3.931547 3.970975 19 O 3.950490 3.714517 4.226536 4.816852 4.962162 6 7 8 9 10 6 C 0.000000 7 H 2.130606 0.000000 8 H 2.183904 4.305988 0.000000 9 H 1.087915 2.492870 2.458812 0.000000 10 C 3.676364 2.636934 5.306055 4.572968 0.000000 11 H 4.046233 2.437960 5.938271 4.765559 1.080165 12 H 4.606104 3.721378 6.007404 5.564760 1.084456 13 C 4.217754 4.656333 4.572598 5.303395 2.941352 14 H 4.918866 4.921736 5.560686 6.001175 2.698162 15 H 4.879842 5.613444 4.767455 5.937933 4.021741 16 H 3.441494 5.012469 2.492069 4.304938 4.659912 17 O 4.169228 4.974442 4.257407 4.806708 4.802938 18 S 3.820915 4.071492 4.599317 4.391623 4.108715 19 O 4.554047 4.121384 5.738693 5.147027 3.768302 11 12 13 14 15 11 H 0.000000 12 H 1.802924 0.000000 13 C 4.021464 2.700816 0.000000 14 H 3.720912 2.079291 1.081004 0.000000 15 H 5.101819 3.722393 1.080571 1.799984 0.000000 16 H 5.615284 4.928451 2.638748 3.719713 2.441487 17 O 5.430638 5.135568 4.200078 4.772125 4.464577 18 S 4.505220 4.584687 4.430748 4.815868 4.992468 19 O 3.946313 4.133159 4.738450 4.813386 5.452468 16 17 18 19 16 H 0.000000 17 O 3.839330 0.000000 18 S 4.530611 1.405901 0.000000 19 O 5.501648 2.626374 1.405696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1831281 0.7355190 0.6837578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3892899540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000069 0.000088 0.000096 Rot= 1.000000 0.000014 -0.000110 -0.000022 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) = -0.130404921385E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787076 -0.000250193 0.000360027 2 6 0.000270069 0.003476630 -0.000993514 3 6 -0.000477214 -0.000917707 0.001319418 4 6 -0.000338841 0.000068994 0.000007797 5 6 -0.000121216 0.000020983 0.000128820 6 6 0.000727124 0.000238096 0.000141020 7 1 -0.000220594 0.000128516 0.000141035 8 1 0.000006302 0.000014449 -0.000085545 9 1 -0.000380359 -0.000348655 0.000100911 10 6 0.000626858 -0.001758029 -0.000941365 11 1 -0.000020546 -0.000040350 -0.000141045 12 1 -0.000903925 -0.001470013 0.001356588 13 6 0.000647841 0.001014090 -0.001144455 14 1 -0.000006708 -0.000225884 0.000094904 15 1 -0.000104293 -0.000125411 0.000314592 16 1 0.000205441 0.000081509 0.000013418 17 8 -0.000186482 -0.000209459 -0.000502542 18 16 -0.000273949 -0.000475797 -0.000236798 19 8 -0.000236587 0.000778229 0.000066733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476630 RMS 0.000742832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 99 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27677 NET REACTION COORDINATE UP TO THIS POINT = 15.32396 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353787 -0.022970 1.970584 2 6 0 1.113482 0.708828 0.938657 3 6 0 1.716209 -0.097730 -0.155112 4 6 0 1.459890 -1.548369 -0.143956 5 6 0 0.739318 -2.142462 0.826526 6 6 0 0.176175 -1.357200 1.918992 7 1 0 -0.054773 0.575396 2.786223 8 1 0 0.551812 -3.215285 0.831161 9 1 0 -0.381641 -1.895752 2.684036 10 6 0 1.236981 2.043282 1.014967 11 1 0 0.795888 2.638124 1.801471 12 1 0 1.776199 2.637296 0.295337 13 6 0 2.461920 0.445785 -1.132088 14 1 0 2.690672 1.499016 -1.197636 15 1 0 2.895762 -0.132431 -1.934479 16 1 0 1.879945 -2.119664 -0.972869 17 8 0 -1.546414 -0.648320 -1.844425 18 16 0 -1.964657 0.246356 -0.842764 19 8 0 -2.111768 1.635316 -0.671673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475649 0.000000 3 C 2.525939 1.486656 0.000000 4 C 2.832240 2.527249 1.473152 0.000000 5 C 2.439211 2.877921 2.469587 1.346851 0.000000 6 C 1.346988 2.471452 2.874000 2.437257 1.458509 7 H 1.090977 2.190005 3.498704 3.923076 3.443508 8 H 3.395345 3.965563 3.470980 2.134026 1.089095 9 H 2.134755 3.473554 3.961644 3.392558 2.183520 10 C 2.441850 1.342327 2.486499 3.780575 4.219435 11 H 2.702865 2.137170 3.487134 4.663937 4.879316 12 H 3.450612 2.138233 2.772520 4.220524 4.919693 13 C 3.780281 2.485047 1.343866 2.440721 3.674582 14 H 4.220793 2.770501 2.141502 3.451322 4.600585 15 H 4.660809 3.484129 2.135111 2.696773 4.039013 16 H 3.922906 3.498823 2.187179 1.090835 2.130580 17 O 4.307681 4.081966 3.715056 3.569251 3.819819 18 S 3.655495 3.586402 3.760324 3.928981 3.975483 19 O 3.976229 3.722067 4.233638 4.813635 4.964363 6 7 8 9 10 6 C 0.000000 7 H 2.130810 0.000000 8 H 2.185625 4.308070 0.000000 9 H 1.089261 2.494766 2.458789 0.000000 10 C 3.675030 2.638307 5.306200 4.574026 0.000000 11 H 4.044808 2.438895 5.938306 4.766711 1.080273 12 H 4.599166 3.715966 6.003244 5.559737 1.077718 13 C 4.217164 4.658723 4.572340 5.303908 2.943181 14 H 4.918743 4.925614 5.560160 6.002578 2.702787 15 H 4.872931 5.611747 4.758871 5.931387 4.022998 16 H 3.441953 5.013706 2.493762 4.305562 4.657790 17 O 4.199182 5.016510 4.260355 4.839395 4.813328 18 S 3.844717 4.114058 4.595389 4.419602 4.114680 19 O 4.571803 4.160734 5.734239 5.169387 3.771645 11 12 13 14 15 11 H 0.000000 12 H 1.797067 0.000000 13 C 4.023404 2.703789 0.000000 14 H 3.725912 2.088280 1.079777 0.000000 15 H 5.103212 3.727854 1.079994 1.801838 0.000000 16 H 5.613260 4.924203 2.635446 3.715191 2.430159 17 O 5.438718 5.139418 4.215595 4.793985 4.472939 18 S 4.509229 4.583217 4.440503 4.833961 4.995898 19 O 3.946711 4.129814 4.748220 4.833079 5.458477 16 17 18 19 16 H 0.000000 17 O 3.829413 0.000000 18 S 4.516186 1.406661 0.000000 19 O 5.488567 2.628681 1.407169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1820488 0.7313159 0.6805149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1430788056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000233 -0.000180 0.000461 Rot= 1.000000 -0.000036 -0.000056 0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130915130779E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500425 0.000401895 -0.000502939 2 6 -0.000448001 -0.002376278 0.001829014 3 6 -0.000026056 0.000770108 -0.000703553 4 6 -0.000333759 -0.000287567 0.000150735 5 6 -0.000176473 0.000215546 0.000048425 6 6 0.000401933 -0.000174877 0.000166790 7 1 0.000152509 -0.000094499 -0.000472044 8 1 0.000055978 0.000268723 0.000051953 9 1 0.000127752 0.000186625 -0.000130947 10 6 -0.000584839 0.000503203 0.000668625 11 1 -0.000007847 -0.000022566 0.000181498 12 1 0.000721318 0.000818429 -0.001037038 13 6 0.000039616 -0.000495548 0.000643742 14 1 -0.000056019 0.000160551 -0.000123553 15 1 0.000175068 0.000136594 -0.000267595 16 1 0.000111507 -0.000098363 0.000130486 17 8 -0.000403698 0.000397286 0.000036346 18 16 -0.000209884 0.000450033 -0.000448184 19 8 -0.000039529 -0.000759297 -0.000221760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376278 RMS 0.000553591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt100 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 15.60441 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369476 -0.024249 1.981415 2 6 0 1.121606 0.705227 0.948747 3 6 0 1.715467 -0.096171 -0.154779 4 6 0 1.451383 -1.546778 -0.146611 5 6 0 0.738282 -2.140399 0.829600 6 6 0 0.188947 -1.357907 1.930640 7 1 0 -0.029268 0.574454 2.800356 8 1 0 0.546465 -3.212079 0.832386 9 1 0 -0.359664 -1.895975 2.702138 10 6 0 1.239473 2.041723 1.019107 11 1 0 0.809339 2.634825 1.813366 12 1 0 1.764051 2.638757 0.282741 13 6 0 2.466214 0.446722 -1.127618 14 1 0 2.701307 1.499693 -1.188220 15 1 0 2.898053 -0.127109 -1.934833 16 1 0 1.860904 -2.118475 -0.981337 17 8 0 -1.555550 -0.646687 -1.854657 18 16 0 -1.970402 0.246352 -0.850856 19 8 0 -2.118322 1.633972 -0.678825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471135 0.000000 3 C 2.525904 1.487508 0.000000 4 C 2.831450 2.525884 1.474472 0.000000 5 C 2.437373 2.873799 2.470376 1.346806 0.000000 6 C 1.346778 2.467891 2.875972 2.438111 1.458202 7 H 1.090003 2.184048 3.496664 3.921296 3.441429 8 H 3.393207 3.961011 3.471302 2.133198 1.088715 9 H 2.134115 3.469120 3.963261 3.393700 2.184406 10 C 2.439503 1.343527 2.484989 3.779040 4.216307 11 H 2.700443 2.137387 3.486115 4.662567 4.876023 12 H 3.452815 2.143557 2.770129 4.219100 4.918494 13 C 3.779445 2.487184 1.343417 2.442601 3.675547 14 H 4.219766 2.773673 2.141650 3.453730 4.601667 15 H 4.662755 3.487633 2.137302 2.702971 4.044754 16 H 3.922759 3.499297 2.189535 1.091473 2.130787 17 O 4.336889 4.105351 3.727225 3.573406 3.833807 18 S 3.683750 3.606889 3.766626 3.926816 3.982145 19 O 4.001963 3.742818 4.238626 4.810739 4.968038 6 7 8 9 10 6 C 0.000000 7 H 2.130268 0.000000 8 H 2.184476 4.306066 0.000000 9 H 1.088899 2.494359 2.459507 0.000000 10 C 3.673143 2.633521 5.302599 4.571138 0.000000 11 H 4.042344 2.433627 5.934450 4.762838 1.080571 12 H 4.601070 3.716951 6.001408 5.561244 1.083451 13 C 4.218480 4.655397 4.573168 5.304794 2.942337 14 H 4.919870 4.921468 5.561204 6.002916 2.702415 15 H 4.878115 5.611008 4.764924 5.936591 4.022497 16 H 3.442894 5.012566 2.492651 4.306788 4.657811 17 O 4.228188 5.048749 4.268478 4.873936 4.826823 18 S 3.869516 4.148132 4.596593 4.450597 4.125944 19 O 4.591746 4.194213 5.733154 5.194643 3.784709 11 12 13 14 15 11 H 0.000000 12 H 1.803969 0.000000 13 C 4.022737 2.699474 0.000000 14 H 3.725263 2.083180 1.080597 0.000000 15 H 5.102940 3.722043 1.080446 1.800729 0.000000 16 H 5.613378 4.923264 2.639703 3.720245 2.439338 17 O 5.460349 5.136376 4.230687 4.813722 4.484526 18 S 4.530987 4.577639 4.449753 4.848664 5.001633 19 O 3.972898 4.123956 4.756989 4.848334 5.462873 16 17 18 19 16 H 0.000000 17 O 3.821126 0.000000 18 S 4.504258 1.406143 0.000000 19 O 5.477829 2.626918 1.406045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1816272 0.7265637 0.6769508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8907140560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000385 0.000084 0.000375 Rot= 1.000000 -0.000004 -0.000109 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) = -0.131340742017E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198578 -0.000636781 0.001468741 2 6 0.000558606 0.000981661 -0.001834015 3 6 0.000074426 -0.000717960 0.000374105 4 6 -0.000024251 0.000400637 -0.000268700 5 6 -0.000136365 -0.000059087 -0.000048472 6 6 0.000378629 -0.000386712 0.000108456 7 1 -0.000277444 0.000062537 0.000198014 8 1 0.000033638 -0.000008872 0.000038114 9 1 -0.000083668 0.000013737 -0.000200264 10 6 0.000458812 0.000840501 -0.000755641 11 1 0.000128793 0.000072241 -0.000280416 12 1 -0.000511164 -0.000823855 0.001189800 13 6 0.000052046 0.000086440 0.000097264 14 1 -0.000107893 -0.000147879 0.000059047 15 1 -0.000105104 0.000008058 0.000106737 16 1 -0.000033949 0.000234536 0.000344994 17 8 -0.000239516 -0.000028597 -0.000312798 18 16 -0.000187437 -0.000257794 -0.000274716 19 8 -0.000176738 0.000367188 -0.000010251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834015 RMS 0.000483635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt101 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28594 NET REACTION COORDINATE UP TO THIS POINT = 15.89034 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387164 -0.027580 1.996607 2 6 0 1.124776 0.706293 0.950141 3 6 0 1.717680 -0.098247 -0.150504 4 6 0 1.443609 -1.545398 -0.149671 5 6 0 0.735021 -2.140824 0.828883 6 6 0 0.202073 -1.360619 1.939961 7 1 0 -0.000312 0.568578 2.824087 8 1 0 0.537147 -3.211201 0.828084 9 1 0 -0.339910 -1.900264 2.714757 10 6 0 1.233877 2.045067 1.013114 11 1 0 0.803225 2.641874 1.803486 12 1 0 1.756023 2.637309 0.281004 13 6 0 2.474075 0.444955 -1.118112 14 1 0 2.715707 1.496802 -1.169949 15 1 0 2.904549 -0.126834 -1.927067 16 1 0 1.842173 -2.113945 -0.990357 17 8 0 -1.563859 -0.643808 -1.864526 18 16 0 -1.974753 0.246686 -0.856745 19 8 0 -2.123620 1.633929 -0.681990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475714 0.000000 3 C 2.526925 1.486687 0.000000 4 C 2.833082 2.526134 1.472875 0.000000 5 C 2.439341 2.876228 2.469197 1.346921 0.000000 6 C 1.347019 2.470476 2.874142 2.437645 1.458509 7 H 1.090993 2.190082 3.499191 3.923906 3.444185 8 H 3.394611 3.963202 3.470126 2.133677 1.088514 9 H 2.133382 3.471788 3.961144 3.392907 2.184003 10 C 2.445413 1.344687 2.486335 3.779880 4.219535 11 H 2.708576 2.139641 3.487487 4.664564 4.881464 12 H 3.452348 2.138934 2.769645 4.216411 4.916622 13 C 3.778884 2.483259 1.342933 2.441566 3.674418 14 H 4.215795 2.765998 2.139978 3.451692 4.598996 15 H 4.662863 3.484253 2.136738 2.702925 4.044535 16 H 3.923254 3.497704 2.187211 1.090345 2.129822 17 O 4.369734 4.119937 3.742192 3.577492 3.844522 18 S 3.714229 3.617065 3.775157 3.923865 3.985526 19 O 4.029830 3.751858 4.247175 4.807973 4.970244 6 7 8 9 10 6 C 0.000000 7 H 2.131769 0.000000 8 H 2.184765 4.308088 0.000000 9 H 1.088701 2.494486 2.459131 0.000000 10 C 3.677276 2.642510 5.305471 4.575808 0.000000 11 H 4.049686 2.446600 5.939755 4.771602 1.079966 12 H 4.598949 3.719090 5.999169 5.559286 1.076742 13 C 4.215911 4.656051 4.572401 5.301835 2.939485 14 H 4.914748 4.918402 5.559096 5.997315 2.694843 15 H 4.876423 5.612065 4.765372 5.934483 4.019074 16 H 3.441539 5.014047 2.492748 4.305232 4.656318 17 O 4.255167 5.088973 4.272690 4.903730 4.830961 18 S 3.891473 4.189339 4.594048 4.476353 4.126239 19 O 4.609858 4.235090 5.730209 5.216324 3.783542 11 12 13 14 15 11 H 0.000000 12 H 1.796050 0.000000 13 C 4.019195 2.698062 0.000000 14 H 3.716193 2.080148 1.080488 0.000000 15 H 5.098856 3.719567 1.080119 1.801411 0.000000 16 H 5.612734 4.919166 2.638862 3.719248 2.440221 17 O 5.463799 5.137183 4.248229 4.835218 4.498649 18 S 4.531105 4.574740 4.460907 4.864288 5.009260 19 O 3.969882 4.121378 4.768927 4.865798 5.471104 16 17 18 19 16 H 0.000000 17 O 3.811368 0.000000 18 S 4.489917 1.406213 0.000000 19 O 5.465269 2.626749 1.406110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1810185 0.7228760 0.6736649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6607035891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000286 -0.000013 0.000406 Rot= 1.000000 -0.000024 -0.000044 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) = -0.131666788403E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775593 0.000803762 -0.000959856 2 6 -0.000688919 0.000708883 0.001784865 3 6 -0.000381631 0.000312638 0.000326282 4 6 -0.000411316 -0.000404008 0.000290975 5 6 -0.000037769 0.000424021 0.000214220 6 6 0.000393358 0.000158425 0.000139968 7 1 0.000205612 -0.000192549 -0.000491352 8 1 -0.000037089 -0.000036002 -0.000015617 9 1 -0.000018089 -0.000099818 -0.000016824 10 6 -0.000593696 -0.002710014 0.001371478 11 1 -0.000228177 -0.000158192 0.000161232 12 1 0.000729984 0.001058301 -0.001461720 13 6 0.000622251 0.000243896 -0.000433387 14 1 0.000023576 -0.000036775 -0.000157267 15 1 0.000022497 -0.000012678 -0.000040638 16 1 0.000195400 -0.000139439 -0.000145480 17 8 -0.000241082 -0.000016518 -0.000271451 18 16 -0.000150191 -0.000205506 -0.000284920 19 8 -0.000180313 0.000301575 -0.000010509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710014 RMS 0.000627911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt102 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28510 NET REACTION COORDINATE UP TO THIS POINT = 16.17544 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403743 -0.027914 2.006853 2 6 0 1.129331 0.706665 0.956608 3 6 0 1.716966 -0.096273 -0.148791 4 6 0 1.434263 -1.543165 -0.152041 5 6 0 0.732371 -2.138333 0.831000 6 6 0 0.215702 -1.360536 1.951220 7 1 0 0.029848 0.565777 2.841989 8 1 0 0.524905 -3.207735 0.825276 9 1 0 -0.314118 -1.902063 2.733317 10 6 0 1.234855 2.041825 1.020717 11 1 0 0.808998 2.635319 1.816662 12 1 0 1.735664 2.643856 0.267881 13 6 0 2.479010 0.443936 -1.115368 14 1 0 2.732966 1.492514 -1.163919 15 1 0 2.904369 -0.130182 -1.925409 16 1 0 1.821162 -2.109756 -1.000449 17 8 0 -1.572739 -0.643769 -1.875587 18 16 0 -1.979204 0.245944 -0.864768 19 8 0 -2.128411 1.633745 -0.686707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472786 0.000000 3 C 2.525080 1.487256 0.000000 4 C 2.831746 2.526622 1.474255 0.000000 5 C 2.438134 2.875302 2.469701 1.346568 0.000000 6 C 1.346973 2.469269 2.874404 2.437612 1.458358 7 H 1.090742 2.187093 3.497062 3.922274 3.442358 8 H 3.394417 3.962967 3.471457 2.133746 1.089356 9 H 2.134364 3.470692 3.961404 3.392777 2.183981 10 C 2.438653 1.340857 2.484280 3.777206 4.214523 11 H 2.700594 2.135887 3.485543 4.661167 4.874951 12 H 3.454908 2.143524 2.771692 4.218806 4.918641 13 C 3.778577 2.486713 1.344176 2.442963 3.675215 14 H 4.217912 2.772335 2.141725 3.453386 4.600558 15 H 4.661145 3.486702 2.137158 2.702326 4.043269 16 H 3.922628 3.498703 2.188673 1.091106 2.130842 17 O 4.399898 4.140795 3.755495 3.580725 3.856536 18 S 3.741609 3.632171 3.780399 3.919267 3.989116 19 O 4.053169 3.764684 4.250793 4.803257 4.971527 6 7 8 9 10 6 C 0.000000 7 H 2.130421 0.000000 8 H 2.185292 4.307158 0.000000 9 H 1.088869 2.494065 2.459544 0.000000 10 C 3.671590 2.635866 5.300954 4.570183 0.000000 11 H 4.041901 2.437492 5.933366 4.763347 1.080332 12 H 4.602072 3.722129 6.001478 5.562855 1.086284 13 C 4.216947 4.655525 4.573766 5.302608 2.943473 14 H 4.917378 4.920669 5.561005 5.999694 2.705313 15 H 4.875546 5.610286 4.764394 5.933122 4.023002 16 H 3.442554 5.013144 2.493815 4.306224 4.654513 17 O 4.284476 5.127067 4.274190 4.940590 4.845986 18 S 3.915122 4.228313 4.588541 4.509176 4.136475 19 O 4.628093 4.272041 5.724169 5.243106 3.793862 11 12 13 14 15 11 H 0.000000 12 H 1.804856 0.000000 13 C 4.023419 2.702885 0.000000 14 H 3.727133 2.090515 1.079984 0.000000 15 H 5.103104 3.724470 1.080142 1.800663 0.000000 16 H 5.610376 4.920650 2.639567 3.719470 2.438770 17 O 5.482499 5.133076 4.263532 4.858938 4.506745 18 S 4.546785 4.564331 4.469639 4.883440 5.011558 19 O 3.987278 4.106414 4.777837 4.886785 5.474915 16 17 18 19 16 H 0.000000 17 O 3.799152 0.000000 18 S 4.473312 1.406613 0.000000 19 O 5.450813 2.628550 1.407110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805089 0.7186451 0.6706294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4219271830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000256 -0.000041 0.000355 Rot= 1.000000 -0.000008 -0.000115 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) = -0.131834894827E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204138 -0.000584497 0.001105301 2 6 0.000544671 -0.002773715 -0.000315856 3 6 0.000376708 -0.000007918 -0.000821410 4 6 -0.000063084 0.000556980 -0.000346888 5 6 -0.000429374 -0.000277500 0.000077482 6 6 0.000481905 -0.000110440 0.000113116 7 1 -0.000089694 -0.000034046 -0.000273005 8 1 0.000186743 0.000307076 0.000100641 9 1 -0.000119860 0.000067585 -0.000167532 10 6 0.000427202 0.004619163 -0.002286343 11 1 0.000273636 0.000123976 -0.000022380 12 1 -0.000775516 -0.001547169 0.002213927 13 6 -0.000333124 -0.000578736 0.001012293 14 1 -0.000169975 0.000114816 -0.000055112 15 1 -0.000017766 -0.000012845 -0.000026037 16 1 0.000029106 0.000064630 0.000222745 17 8 -0.000356563 0.000362749 0.000035387 18 16 -0.000150029 0.000473674 -0.000329157 19 8 -0.000019124 -0.000763783 -0.000237171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619163 RMS 0.000930020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt103 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28457 NET REACTION COORDINATE UP TO THIS POINT = 16.46001 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420200 -0.031144 2.019029 2 6 0 1.135033 0.703961 0.962212 3 6 0 1.716967 -0.096474 -0.147761 4 6 0 1.423969 -1.540622 -0.156914 5 6 0 0.728457 -2.137309 0.830339 6 6 0 0.228818 -1.362834 1.960971 7 1 0 0.060164 0.561855 2.860144 8 1 0 0.518359 -3.204643 0.823153 9 1 0 -0.289390 -1.906113 2.750155 10 6 0 1.226331 2.047093 1.016147 11 1 0 0.803820 2.636558 1.817079 12 1 0 1.730345 2.641945 0.278507 13 6 0 2.486797 0.440369 -1.107596 14 1 0 2.749431 1.487848 -1.152310 15 1 0 2.909369 -0.134767 -1.918654 16 1 0 1.798055 -2.105831 -1.011959 17 8 0 -1.578458 -0.641000 -1.882659 18 16 0 -1.982108 0.246619 -0.869794 19 8 0 -2.134434 1.632685 -0.692467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472490 0.000000 3 C 2.526035 1.487072 0.000000 4 C 2.832103 2.524694 1.473600 0.000000 5 C 2.438019 2.873240 2.469583 1.347012 0.000000 6 C 1.346624 2.467871 2.874893 2.438326 1.458691 7 H 1.090297 2.185791 3.496554 3.922119 3.442704 8 H 3.392765 3.959395 3.469878 2.132985 1.087840 9 H 2.133910 3.469612 3.962093 3.394147 2.185213 10 C 2.444318 1.347311 2.488028 3.779793 4.218011 11 H 2.702699 2.139026 3.487678 4.661553 4.875361 12 H 3.448377 2.139540 2.771430 4.216317 4.914221 13 C 3.777424 2.486132 1.342432 2.440846 3.673116 14 H 4.217825 2.773439 2.141302 3.452433 4.599673 15 H 4.659619 3.485846 2.135263 2.699364 4.040237 16 H 3.922971 3.497411 2.188820 1.091101 2.130515 17 O 4.426029 4.155147 3.763802 3.577999 3.862791 18 S 3.767431 3.644444 3.784468 3.912006 3.990078 19 O 4.080036 3.780200 4.256757 4.797805 4.972719 6 7 8 9 10 6 C 0.000000 7 H 2.131052 0.000000 8 H 2.184199 4.306482 0.000000 9 H 1.089267 2.495026 2.460076 0.000000 10 C 3.676320 2.639357 5.302754 4.575154 0.000000 11 H 4.043077 2.438320 5.932032 4.764620 1.080499 12 H 4.596033 3.712294 5.995677 5.556366 1.073308 13 C 4.214988 4.652556 4.570411 5.300514 2.946289 14 H 4.916543 4.918273 5.558741 5.998553 2.708282 15 H 4.872883 5.607153 4.760102 5.930220 4.025691 16 H 3.442799 5.012983 2.492518 4.307066 4.656915 17 O 4.308222 5.160050 4.276718 4.972441 4.847242 18 S 3.935957 4.264115 4.585805 4.539117 4.134314 19 O 4.647454 4.310914 5.721377 5.270572 3.792866 11 12 13 14 15 11 H 0.000000 12 H 1.796018 0.000000 13 C 4.026088 2.709325 0.000000 14 H 3.731248 2.101837 1.080827 0.000000 15 H 5.105809 3.731990 1.080353 1.801594 0.000000 16 H 5.610902 4.920495 2.639441 3.720127 2.437664 17 O 5.486866 5.137757 4.277427 4.878117 4.516431 18 S 4.548899 4.564919 4.479420 4.899787 5.017181 19 O 3.992357 4.110707 4.790587 4.907603 5.483372 16 17 18 19 16 H 0.000000 17 O 3.782154 0.000000 18 S 4.454645 1.405951 0.000000 19 O 5.435352 2.625893 1.405641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804080 0.7154503 0.6680266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2495721003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000380 -0.000105 0.000551 Rot= 1.000000 -0.000044 -0.000059 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131892969781E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737960 0.000237613 0.000608149 2 6 -0.000233535 0.004823886 -0.000923038 3 6 -0.000349630 -0.000416731 0.001404154 4 6 -0.000578257 -0.000299048 0.000030766 5 6 0.000095898 0.000575614 0.000206814 6 6 0.000441403 -0.000642804 0.000200650 7 1 -0.000258726 -0.000042543 -0.000081709 8 1 -0.000117491 -0.000390379 -0.000024530 9 1 -0.000133785 0.000076219 -0.000431820 10 6 -0.000592770 -0.006557224 0.003081317 11 1 -0.000314111 0.000031704 -0.000276995 12 1 0.001091282 0.001856630 -0.002626587 13 6 0.000749685 0.000745858 -0.000736072 14 1 -0.000137674 -0.000278409 0.000002868 15 1 0.000035181 0.000102952 -0.000096529 16 1 0.000074819 0.000100649 0.000173603 17 8 -0.000136047 -0.000246380 -0.000458928 18 16 -0.000133636 -0.000417279 -0.000124007 19 8 -0.000240568 0.000739671 0.000071893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557224 RMS 0.001303241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt104 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27702 NET REACTION COORDINATE UP TO THIS POINT = 16.73703 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436124 -0.032388 2.030780 2 6 0 1.132727 0.708897 0.960034 3 6 0 1.716488 -0.096300 -0.144822 4 6 0 1.412044 -1.538207 -0.160579 5 6 0 0.722733 -2.135788 0.829594 6 6 0 0.241005 -1.364054 1.969107 7 1 0 0.097716 0.555124 2.887609 8 1 0 0.500300 -3.202410 0.816320 9 1 0 -0.259956 -1.909698 2.766720 10 6 0 1.224828 2.042408 1.019593 11 1 0 0.797761 2.638999 1.812329 12 1 0 1.704920 2.650619 0.254353 13 6 0 2.493499 0.440495 -1.101596 14 1 0 2.770454 1.483160 -1.132973 15 1 0 2.914939 -0.132632 -1.914526 16 1 0 1.767964 -2.098304 -1.025568 17 8 0 -1.583252 -0.641475 -1.889725 18 16 0 -1.983520 0.245792 -0.874413 19 8 0 -2.137356 1.632791 -0.696580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476908 0.000000 3 C 2.525206 1.486548 0.000000 4 C 2.832307 2.526513 1.473781 0.000000 5 C 2.439115 2.877037 2.469119 1.346364 0.000000 6 C 1.347297 2.471947 2.872794 2.436642 1.458123 7 H 1.092632 2.193271 3.498630 3.924403 3.444862 8 H 3.395302 3.964712 3.471431 2.134287 1.089650 9 H 2.133173 3.472854 3.958765 3.391558 2.183861 10 C 2.439125 1.338014 2.484283 3.774739 4.212542 11 H 2.704591 2.136329 3.486597 4.660339 4.875447 12 H 3.458911 2.143753 2.775795 4.219503 4.919886 13 C 3.777326 2.484765 1.344362 2.443424 3.674553 14 H 4.213706 2.768088 2.140555 3.452460 4.598001 15 H 4.660473 3.485332 2.137628 2.703823 4.043339 16 H 3.922125 3.496643 2.187780 1.090226 2.129680 17 O 4.451879 4.161871 3.772291 3.572936 3.865907 18 S 3.791070 3.645635 3.786738 3.901546 3.987401 19 O 4.102940 3.780396 4.259848 4.789652 4.971067 6 7 8 9 10 6 C 0.000000 7 H 2.132468 0.000000 8 H 2.185339 4.309452 0.000000 9 H 1.088520 2.493569 2.460316 0.000000 10 C 3.670622 2.640432 5.298526 4.569045 0.000000 11 H 4.044625 2.447208 5.933176 4.766578 1.080156 12 H 4.604457 3.729375 6.002072 5.564999 1.089037 13 C 4.214183 4.654747 4.574058 5.297998 2.945351 14 H 4.911989 4.916285 5.559488 5.991867 2.708368 15 H 4.873286 5.609835 4.765662 5.928910 4.024465 16 H 3.440756 5.014315 2.493706 4.304587 4.650072 17 O 4.329043 5.203885 4.268753 5.004196 4.853109 18 S 3.952938 4.310456 4.573624 4.568879 4.136251 19 O 4.663000 4.359280 5.711853 5.297953 3.797014 11 12 13 14 15 11 H 0.000000 12 H 1.802876 0.000000 13 C 4.024910 2.710185 0.000000 14 H 3.728576 2.103092 1.079277 0.000000 15 H 5.104295 3.730237 1.080250 1.800690 0.000000 16 H 5.606869 4.918784 2.641530 3.720673 2.443290 17 O 5.489620 5.123185 4.290886 4.903213 4.526947 18 S 4.547696 4.545535 4.487005 4.919166 5.021945 19 O 3.990237 4.086972 4.799003 4.929445 5.488697 16 17 18 19 16 H 0.000000 17 O 3.754965 0.000000 18 S 4.426202 1.406526 0.000000 19 O 5.411176 2.627339 1.406789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804724 0.7132902 0.6662923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1117155503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000137 0.000087 0.000215 Rot= 1.000000 -0.000001 -0.000109 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) = -0.131327316823E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001073623 0.000222507 0.000010956 2 6 -0.000099296 -0.007060895 0.003065059 3 6 0.000288799 0.000560531 -0.001740164 4 6 -0.000606263 0.000574223 -0.000539903 5 6 -0.000787867 -0.000360446 0.000083034 6 6 0.001189378 0.000799541 0.000849595 7 1 -0.000013777 -0.000445313 -0.001537983 8 1 0.000236738 0.000455227 0.000064862 9 1 -0.000528504 -0.000087563 -0.000216921 10 6 0.000130758 0.008648989 -0.004077358 11 1 0.000476321 -0.000188809 0.000449325 12 1 -0.000971467 -0.002377664 0.003005403 13 6 -0.000037750 -0.001143746 0.001438332 14 1 -0.000261969 0.000510009 -0.000320894 15 1 -0.000098518 0.000025276 0.000001916 16 1 0.000492835 -0.000202532 -0.000049630 17 8 -0.000286416 0.000185581 -0.000067920 18 16 -0.000129891 0.000262624 -0.000273787 19 8 -0.000066735 -0.000377540 -0.000143923 ------------------------------------------------------------------- Cartesian Forces: Max 0.008648989 RMS 0.001795088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt105 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 17.01187 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450827 -0.035479 2.040108 2 6 0 1.139532 0.703440 0.970211 3 6 0 1.716234 -0.096267 -0.143733 4 6 0 1.402320 -1.535969 -0.165402 5 6 0 0.717275 -2.134666 0.827757 6 6 0 0.252210 -1.365751 1.977472 7 1 0 0.118677 0.550766 2.894847 8 1 0 0.487276 -3.199058 0.809878 9 1 0 -0.243660 -1.914338 2.776709 10 6 0 1.214576 2.048989 1.009703 11 1 0 0.797609 2.640267 1.812195 12 1 0 1.693297 2.644989 0.250227 13 6 0 2.500019 0.439103 -1.093377 14 1 0 2.782012 1.482135 -1.120018 15 1 0 2.920580 -0.131950 -1.907943 16 1 0 1.749116 -2.094366 -1.036144 17 8 0 -1.587670 -0.640389 -1.895091 18 16 0 -1.985029 0.246228 -0.878407 19 8 0 -2.140764 1.632486 -0.699682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471393 0.000000 3 C 2.524700 1.487612 0.000000 4 C 2.832152 2.524605 1.473687 0.000000 5 C 2.438724 2.872881 2.469167 1.346882 0.000000 6 C 1.346475 2.466468 2.873059 2.437957 1.459233 7 H 1.088387 2.183959 3.493395 3.920118 3.441326 8 H 3.394558 3.959879 3.470883 2.134091 1.089105 9 H 2.134245 3.468345 3.959236 3.392408 2.184114 10 C 2.447459 1.348218 2.486805 3.777306 4.217035 11 H 2.707733 2.139426 3.486853 4.660205 4.876018 12 H 3.454318 2.143512 2.769515 4.211630 4.912358 13 C 3.774009 2.485799 1.342670 2.442742 3.673312 14 H 4.209984 2.770047 2.140179 3.453084 4.597631 15 H 4.657906 3.486227 2.136389 2.704224 4.043449 16 H 3.922741 3.496395 2.188579 1.090994 2.130833 17 O 4.472938 4.177734 3.778770 3.568463 3.867756 18 S 3.811886 3.659141 3.788984 3.893422 3.985235 19 O 4.123699 3.796315 4.263109 4.783096 4.969194 6 7 8 9 10 6 C 0.000000 7 H 2.128954 0.000000 8 H 2.186218 4.306291 0.000000 9 H 1.088860 2.494390 2.460325 0.000000 10 C 3.677387 2.645644 5.301971 4.577851 0.000000 11 H 4.046350 2.449305 5.932846 4.770634 1.080492 12 H 4.598493 3.722796 5.993379 5.560789 1.077587 13 C 4.211918 4.646417 4.572716 5.295661 2.943984 14 H 4.909663 4.907131 5.559126 5.989591 2.704420 15 H 4.872259 5.602102 4.765991 5.927502 4.022387 16 H 3.442890 5.010763 2.494070 4.305975 4.651733 17 O 4.348339 5.222449 4.262517 5.025438 4.850069 18 S 3.969856 4.330792 4.564274 4.589148 4.129453 19 O 4.677916 4.381304 5.703436 5.316414 3.788638 11 12 13 14 15 11 H 0.000000 12 H 1.800561 0.000000 13 C 4.023142 2.705921 0.000000 14 H 3.725183 2.101214 1.080808 0.000000 15 H 5.102118 3.724958 1.080042 1.801471 0.000000 16 H 5.606706 4.911146 2.643028 3.723609 2.446106 17 O 5.495109 5.114767 4.303167 4.919346 4.536848 18 S 4.551245 4.534088 4.494337 4.930570 5.026725 19 O 3.994895 4.077685 4.807912 4.942975 5.494573 16 17 18 19 16 H 0.000000 17 O 3.739783 0.000000 18 S 4.409886 1.406283 0.000000 19 O 5.397573 2.626951 1.406381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806294 0.7113156 0.6644290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0057671140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000110 -0.000058 0.000172 Rot= 1.000000 -0.000044 -0.000041 0.000025 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) = -0.132320739904E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113631 -0.000142876 0.000638773 2 6 0.000523118 0.006269799 -0.001985239 3 6 -0.000309515 -0.000287744 0.001205368 4 6 -0.000808802 -0.000068823 -0.000361638 5 6 -0.000295238 0.000343061 0.000243771 6 6 0.000734827 -0.001369909 -0.000130536 7 1 -0.000680809 0.000598531 0.000614549 8 1 0.000183430 0.000260540 0.000127817 9 1 -0.000415137 0.000134469 -0.000269203 10 6 -0.000493713 -0.006724574 0.001917115 11 1 -0.000111148 0.000040270 -0.000388049 12 1 0.000270156 0.000575957 -0.000913518 13 6 0.000849304 0.000474403 -0.000069480 14 1 -0.000229564 -0.000176842 -0.000224759 15 1 -0.000083465 -0.000014612 -0.000146522 16 1 0.000230655 0.000010503 0.000216249 17 8 -0.000209746 0.000008437 -0.000231864 18 16 -0.000139129 0.000107121 -0.000152192 19 8 -0.000128855 -0.000037712 -0.000090642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724574 RMS 0.001349648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt106 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25630 NET REACTION COORDINATE UP TO THIS POINT = 17.26816 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467920 -0.036214 2.051672 2 6 0 1.138907 0.707764 0.967895 3 6 0 1.715632 -0.095622 -0.142112 4 6 0 1.389140 -1.531949 -0.170797 5 6 0 0.711134 -2.131099 0.826948 6 6 0 0.263836 -1.366657 1.985758 7 1 0 0.155008 0.549272 2.918556 8 1 0 0.472102 -3.192467 0.804732 9 1 0 -0.222239 -1.916888 2.789987 10 6 0 1.213001 2.043518 1.014205 11 1 0 0.798164 2.640067 1.813333 12 1 0 1.674753 2.644102 0.240183 13 6 0 2.508642 0.438277 -1.086362 14 1 0 2.801372 1.478235 -1.104591 15 1 0 2.929015 -0.132391 -1.901122 16 1 0 1.720007 -2.086903 -1.050233 17 8 0 -1.592231 -0.640804 -1.901513 18 16 0 -1.986820 0.245249 -0.882629 19 8 0 -2.145506 1.631104 -0.705139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475906 0.000000 3 C 2.524481 1.486660 0.000000 4 C 2.832885 2.524985 1.473246 0.000000 5 C 2.438780 2.874370 2.468048 1.346911 0.000000 6 C 1.347618 2.470834 2.872468 2.438106 1.458523 7 H 1.091877 2.190492 3.495586 3.924113 3.445068 8 H 3.393642 3.960184 3.468909 2.133058 1.088178 9 H 2.135032 3.472972 3.958479 3.392781 2.184169 10 C 2.440650 1.338609 2.483069 3.770838 4.208844 11 H 2.707092 2.136507 3.485614 4.657439 4.872839 12 H 3.452829 2.136843 2.766570 4.205933 4.906669 13 C 3.773187 2.483701 1.343697 2.444040 3.673348 14 H 4.207202 2.766336 2.140613 3.453632 4.596436 15 H 4.657340 3.484481 2.137233 2.706289 4.044279 16 H 3.923629 3.495810 2.188585 1.091263 2.131569 17 O 4.498602 4.184644 3.786116 3.560630 3.869233 18 S 3.836026 3.661765 3.791136 3.881010 3.981034 19 O 4.148488 3.799864 4.266963 4.773274 4.966070 6 7 8 9 10 6 C 0.000000 7 H 2.133715 0.000000 8 H 2.184440 4.309224 0.000000 9 H 1.088947 2.498157 2.459766 0.000000 10 C 3.670712 2.641718 5.292292 4.571447 0.000000 11 H 4.045871 2.450835 5.928073 4.770840 1.080076 12 H 4.596075 3.724462 5.985868 5.559020 1.083063 13 C 4.211278 4.646642 4.572312 5.294392 2.944124 14 H 4.907419 4.904276 5.557560 5.986386 2.707723 15 H 4.871800 5.602595 4.766774 5.926325 4.022241 16 H 3.443317 5.014970 2.494080 4.306798 4.645357 17 O 4.368378 5.263287 4.253965 5.051280 4.855546 18 S 3.986394 4.373656 4.550975 4.612666 4.131659 19 O 4.693871 4.426498 5.691961 5.338830 3.795498 11 12 13 14 15 11 H 0.000000 12 H 1.800895 0.000000 13 C 4.022666 2.705689 0.000000 14 H 3.725181 2.106403 1.080526 0.000000 15 H 5.101394 3.723879 1.079912 1.801352 0.000000 16 H 5.603039 4.904042 2.645711 3.725925 2.450679 17 O 5.502561 5.103984 4.318107 4.942586 4.549741 18 S 4.556259 4.519105 4.504214 4.949374 5.034418 19 O 4.003236 4.063764 4.819675 4.965334 5.503731 16 17 18 19 16 H 0.000000 17 O 3.713058 0.000000 18 S 4.382647 1.406739 0.000000 19 O 5.374464 2.626593 1.406157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1815886 0.7089008 0.6627525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9098576258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000239 0.000060 0.000347 Rot= 1.000000 -0.000020 -0.000082 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132378613949E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881569 -0.000413139 0.000170182 2 6 -0.000079819 -0.006307841 0.002542466 3 6 0.000121184 0.000475636 -0.001173252 4 6 -0.000801514 -0.000082952 -0.000357606 5 6 -0.000413551 0.000392835 -0.000328791 6 6 0.001035269 0.001053921 0.000560999 7 1 -0.000252340 -0.000487199 -0.001109133 8 1 0.000135838 -0.000296826 0.000116452 9 1 -0.000284897 0.000172362 -0.000301039 10 6 -0.000180991 0.006125646 -0.001731608 11 1 0.000120826 -0.000067212 0.000247872 12 1 -0.000072323 -0.000227703 0.000942596 13 6 0.000370993 -0.000354256 0.000904766 14 1 -0.000307777 -0.000055195 -0.000293855 15 1 -0.000091083 -0.000051041 -0.000142693 16 1 0.000279558 0.000048541 0.000409289 17 8 -0.000313585 0.000240913 0.000064063 18 16 0.000000810 -0.000408094 -0.000478453 19 8 -0.000148169 0.000241604 -0.000042256 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307841 RMS 0.001312413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt107 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27383 NET REACTION COORDINATE UP TO THIS POINT = 17.54199 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485102 -0.039241 2.062469 2 6 0 1.147531 0.704200 0.977440 3 6 0 1.716868 -0.095147 -0.140196 4 6 0 1.379769 -1.530002 -0.174066 5 6 0 0.706562 -2.129950 0.826297 6 6 0 0.275189 -1.367828 1.993456 7 1 0 0.175314 0.544029 2.928108 8 1 0 0.460224 -3.190065 0.801095 9 1 0 -0.212464 -1.917655 2.795686 10 6 0 1.202686 2.048737 1.009767 11 1 0 0.789135 2.639816 1.813558 12 1 0 1.652803 2.652044 0.233999 13 6 0 2.514948 0.434925 -1.081163 14 1 0 2.814396 1.472862 -1.098935 15 1 0 2.930112 -0.137362 -1.898100 16 1 0 1.702898 -2.082894 -1.057214 17 8 0 -1.598164 -0.639481 -1.908470 18 16 0 -1.989183 0.245535 -0.888195 19 8 0 -2.149194 1.631097 -0.707622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472686 0.000000 3 C 2.524303 1.487350 0.000000 4 C 2.832823 2.524194 1.474310 0.000000 5 C 2.438899 2.872229 2.468856 1.346801 0.000000 6 C 1.346837 2.467097 2.872390 2.438145 1.459169 7 H 1.088808 2.185398 3.492767 3.921199 3.442382 8 H 3.394020 3.958381 3.470403 2.133615 1.088651 9 H 2.133693 3.468390 3.957684 3.391889 2.183614 10 C 2.445968 1.346057 2.486572 3.773618 4.212034 11 H 2.707719 2.138727 3.486813 4.656918 4.871568 12 H 3.456854 2.145251 2.773299 4.210768 4.910566 13 C 3.771939 2.485997 1.342880 2.443847 3.672498 14 H 4.207914 2.771392 2.140655 3.454088 4.596709 15 H 4.655513 3.486337 2.136345 2.704681 4.041895 16 H 3.923260 3.495160 2.189122 1.090895 2.131317 17 O 4.524228 4.203903 3.796384 3.559392 3.874560 18 S 3.861296 3.678307 3.796101 3.874577 3.981137 19 O 4.171684 3.816670 4.271806 4.767684 4.965252 6 7 8 9 10 6 C 0.000000 7 H 2.130433 0.000000 8 H 2.185523 4.306833 0.000000 9 H 1.087974 2.495555 2.459660 0.000000 10 C 3.674345 2.645690 5.295266 4.574323 0.000000 11 H 4.044467 2.451800 5.926278 4.768472 1.080036 12 H 4.599226 3.726248 5.989497 5.560900 1.080925 13 C 4.209479 4.643279 4.572235 5.291820 2.949307 14 H 4.907135 4.903526 5.558339 5.985446 2.715855 15 H 4.868970 5.598704 4.764976 5.922571 4.027247 16 H 3.443292 5.011689 2.494670 4.305898 4.646827 17 O 4.389188 5.285680 4.252549 5.067837 4.856685 18 S 4.004277 4.397535 4.544957 4.626781 4.128175 19 O 4.708185 4.450123 5.685850 5.349554 3.789320 11 12 13 14 15 11 H 0.000000 12 H 1.800299 0.000000 13 C 4.027330 2.718191 0.000000 14 H 3.734446 2.125202 1.080416 0.000000 15 H 5.106163 3.736061 1.080397 1.801353 0.000000 16 H 5.601811 4.908093 2.645640 3.725664 2.449130 17 O 5.505132 5.098343 4.330875 4.958632 4.556042 18 S 4.555338 4.507180 4.512239 4.962370 5.036465 19 O 4.000955 4.047736 4.829554 4.981505 5.508542 16 17 18 19 16 H 0.000000 17 O 3.702038 0.000000 18 S 4.368250 1.406097 0.000000 19 O 5.362327 2.627013 1.406411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1813083 0.7061262 0.6603989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.7299589518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000173 -0.000021 0.000084 Rot= 1.000000 -0.000009 -0.000037 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133135884471E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906277 -0.000281764 0.000080889 2 6 0.000376886 0.003799198 -0.001011726 3 6 -0.000191345 -0.000382909 0.000635037 4 6 -0.000409751 0.000355111 -0.000181350 5 6 -0.000271412 0.000409345 0.000123383 6 6 0.000429068 -0.000342708 -0.000455145 7 1 -0.000444774 0.000348485 0.000449399 8 1 0.000189227 -0.000013946 0.000129934 9 1 -0.000246645 -0.000156107 0.000217637 10 6 -0.000131296 -0.003449301 0.000091991 11 1 -0.000034281 0.000032244 -0.000006607 12 1 -0.000073465 -0.000500752 0.000236943 13 6 0.000470665 0.000094135 0.000067452 14 1 -0.000166289 -0.000080244 -0.000089749 15 1 -0.000114090 0.000075496 -0.000028231 16 1 0.000152820 0.000016172 0.000179910 17 8 -0.000147468 -0.000092113 -0.000347698 18 16 -0.000190894 0.000284088 0.000022245 19 8 -0.000103233 -0.000114430 -0.000114314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799198 RMS 0.000746784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt108 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25898 NET REACTION COORDINATE UP TO THIS POINT = 17.80098 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504381 -0.040611 2.074044 2 6 0 1.151501 0.706333 0.979909 3 6 0 1.717092 -0.094614 -0.137870 4 6 0 1.367583 -1.525603 -0.178229 5 6 0 0.702197 -2.126525 0.827097 6 6 0 0.288186 -1.368392 2.002618 7 1 0 0.206017 0.540866 2.946936 8 1 0 0.451284 -3.185034 0.800591 9 1 0 -0.193369 -1.919766 2.809395 10 6 0 1.200171 2.045943 1.013730 11 1 0 0.788191 2.636702 1.819315 12 1 0 1.638681 2.649963 0.233825 13 6 0 2.522898 0.432033 -1.074815 14 1 0 2.831995 1.467155 -1.088635 15 1 0 2.932031 -0.140728 -1.894633 16 1 0 1.678847 -2.076399 -1.067334 17 8 0 -1.605252 -0.638638 -1.918191 18 16 0 -1.992575 0.244935 -0.894172 19 8 0 -2.155686 1.629803 -0.712922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474388 0.000000 3 C 2.523122 1.486889 0.000000 4 C 2.832499 2.523789 1.473606 0.000000 5 C 2.438246 2.872335 2.467759 1.347043 0.000000 6 C 1.347161 2.468952 2.871579 2.438423 1.458774 7 H 1.090448 2.188724 3.493309 3.922523 3.443092 8 H 3.392918 3.957928 3.468958 2.133402 1.088164 9 H 2.135139 3.471611 3.958207 3.393793 2.185016 10 C 2.441741 1.340921 2.485031 3.768917 4.206222 11 H 2.704338 2.136100 3.486189 4.653027 4.866233 12 H 3.451410 2.138150 2.770741 4.204597 4.903449 13 C 3.770029 2.485531 1.343335 2.443555 3.671300 14 H 4.206387 2.771604 2.141515 3.453975 4.595716 15 H 4.653376 3.485798 2.136450 2.703963 4.040218 16 H 3.923271 3.494695 2.189255 1.091224 2.131953 17 O 4.554792 4.219907 3.808343 3.556954 3.882619 18 S 3.889297 3.689211 3.801172 3.864976 3.981003 19 O 4.199216 3.828310 4.278166 4.759822 4.964791 6 7 8 9 10 6 C 0.000000 7 H 2.131608 0.000000 8 H 2.184412 4.306888 0.000000 9 H 1.089403 2.496625 2.460035 0.000000 10 C 3.669782 2.644028 5.288609 4.570910 0.000000 11 H 4.040344 2.450099 5.919790 4.764989 1.080597 12 H 4.593434 3.723142 5.981498 5.556293 1.079529 13 C 4.207857 4.642657 4.570767 5.291139 2.952344 14 H 4.905826 4.903020 5.556962 5.984872 2.723562 15 H 4.866789 5.597902 4.762996 5.921231 4.029819 16 H 3.443808 5.013349 2.495020 4.307987 4.642593 17 O 4.414792 5.323662 4.255026 5.097525 4.865546 18 S 4.024436 4.435706 4.539753 4.651825 4.132475 19 O 4.726080 4.489764 5.680640 5.371856 3.796876 11 12 13 14 15 11 H 0.000000 12 H 1.799246 0.000000 13 C 4.030603 2.722791 0.000000 14 H 3.741811 2.138208 1.080374 0.000000 15 H 5.109165 3.740459 1.080530 1.801368 0.000000 16 H 5.598154 4.902359 2.646641 3.726524 2.449840 17 O 5.515920 5.095996 4.347326 4.981134 4.564582 18 S 4.562479 4.499173 4.522957 4.980774 5.039980 19 O 4.011543 4.041568 4.843012 5.004455 5.515077 16 17 18 19 16 H 0.000000 17 O 3.684619 0.000000 18 S 4.347173 1.406888 0.000000 19 O 5.344640 2.627066 1.406171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1822875 0.7024915 0.6577321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.5656797321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000218 -0.000074 0.000453 Rot= 1.000000 -0.000027 -0.000072 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133438541785E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164409 -0.000375746 0.000156749 2 6 0.000115415 -0.002976210 0.000976014 3 6 0.000198397 0.000294896 -0.000582356 4 6 -0.000306852 -0.000255665 0.000184011 5 6 -0.000065798 0.000352179 -0.000180305 6 6 0.000217859 0.000274384 0.000151002 7 1 -0.000048027 -0.000063346 -0.000289432 8 1 0.000042633 -0.000266871 0.000015838 9 1 0.000211123 0.000194483 -0.000313035 10 6 -0.000409280 0.002363563 0.000003420 11 1 0.000128222 0.000004086 0.000003984 12 1 0.000358945 0.000396056 -0.000324481 13 6 -0.000089282 -0.000083839 0.000189707 14 1 -0.000132378 -0.000137873 0.000037442 15 1 0.000012864 0.000082165 0.000102780 16 1 0.000019066 0.000123371 0.000287434 17 8 -0.000342419 0.000374770 0.000196956 18 16 0.000050727 -0.000449254 -0.000533995 19 8 -0.000125624 0.000148852 -0.000081730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976210 RMS 0.000570045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt109 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28190 NET REACTION COORDINATE UP TO THIS POINT = 18.08288 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523146 -0.043675 2.086048 2 6 0 1.159697 0.703671 0.988116 3 6 0 1.718816 -0.094627 -0.135144 4 6 0 1.358799 -1.523469 -0.180190 5 6 0 0.699135 -2.125021 0.828141 6 6 0 0.300638 -1.369948 2.010701 7 1 0 0.234455 0.536876 2.962943 8 1 0 0.441394 -3.182724 0.799092 9 1 0 -0.176559 -1.921856 2.818429 10 6 0 1.194965 2.047317 1.010770 11 1 0 0.789035 2.639678 1.817816 12 1 0 1.620383 2.650450 0.220149 13 6 0 2.530140 0.431457 -1.067146 14 1 0 2.845262 1.464480 -1.073388 15 1 0 2.939119 -0.138913 -1.887977 16 1 0 1.658941 -2.071056 -1.074338 17 8 0 -1.614789 -0.636792 -1.927235 18 16 0 -1.997484 0.245038 -0.901176 19 8 0 -2.160996 1.629633 -0.717459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472813 0.000000 3 C 2.523077 1.487147 0.000000 4 C 2.832656 2.522841 1.474188 0.000000 5 C 2.438300 2.870402 2.467827 1.346757 0.000000 6 C 1.346917 2.466486 2.870944 2.437883 1.458555 7 H 1.090562 2.187198 3.492888 3.922812 3.443690 8 H 3.393607 3.956735 3.470006 2.133952 1.089040 9 H 2.133901 3.468288 3.956616 3.392308 2.183887 10 C 2.445365 1.344300 2.485048 3.767723 4.205663 11 H 2.709803 2.138672 3.486398 4.652790 4.867227 12 H 3.455983 2.142885 2.769724 4.201225 4.901375 13 C 3.767813 2.485220 1.342997 2.445499 3.671549 14 H 4.201047 2.769433 2.140093 3.454738 4.594148 15 H 4.651760 3.485427 2.136241 2.707571 4.042209 16 H 3.922798 3.493146 2.189050 1.090613 2.131564 17 O 4.585738 4.241920 3.823409 3.560981 3.893735 18 S 3.919240 3.707770 3.809601 3.861616 3.984906 19 O 4.226609 3.846218 4.285453 4.756014 4.966555 6 7 8 9 10 6 C 0.000000 7 H 2.132398 0.000000 8 H 2.184941 4.308189 0.000000 9 H 1.088460 2.497034 2.459548 0.000000 10 C 3.671155 2.648582 5.288289 4.571985 0.000000 11 H 4.043864 2.457774 5.921066 4.768773 1.080275 12 H 4.594714 3.729733 5.979223 5.557521 1.081588 13 C 4.205815 4.639278 4.572527 5.287911 2.951514 14 H 4.901091 4.895787 5.557091 5.978706 2.721561 15 H 4.865873 5.594937 4.766944 5.919172 4.027953 16 H 3.442964 5.012993 2.495589 4.306386 4.639390 17 O 4.440013 5.358268 4.259403 5.122619 4.871451 18 S 4.045809 4.471928 4.537465 4.674042 4.134668 19 O 4.743415 4.525225 5.677248 5.390137 3.797856 11 12 13 14 15 11 H 0.000000 12 H 1.801054 0.000000 13 C 4.028734 2.721896 0.000000 14 H 3.737408 2.140115 1.080036 0.000000 15 H 5.106499 3.736817 1.079976 1.800898 0.000000 16 H 5.595740 4.895896 2.649832 3.729259 2.456428 17 O 5.526214 5.087589 4.365930 5.003644 4.581212 18 S 4.570767 4.486907 4.534499 4.996887 5.048885 19 O 4.018768 4.027407 4.854346 5.021611 5.523499 16 17 18 19 16 H 0.000000 17 O 3.674487 0.000000 18 S 4.331711 1.406015 0.000000 19 O 5.330514 2.626516 1.406269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1829054 0.6985466 0.6542331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3441546822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000188 0.000048 0.000257 Rot= 1.000000 0.000000 -0.000057 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) = -0.133703933636E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181271 0.000074216 0.000563535 2 6 -0.000032889 0.001966675 -0.000658595 3 6 0.000062229 -0.000262497 0.000278051 4 6 0.000045044 0.000308305 -0.000047863 5 6 -0.000194419 -0.000170307 -0.000124027 6 6 0.000075718 0.000078863 0.000158684 7 1 0.000000084 -0.000197971 -0.000218419 8 1 0.000133250 0.000151153 0.000015514 9 1 0.000037923 -0.000095007 0.000106618 10 6 0.000177732 -0.001283765 -0.000161937 11 1 0.000008168 -0.000085672 -0.000086877 12 1 -0.000131862 -0.000425047 0.000489451 13 6 -0.000051185 -0.000123585 0.000229541 14 1 0.000009969 0.000068808 -0.000031037 15 1 -0.000018694 -0.000054631 -0.000150812 16 1 0.000083129 -0.000023801 0.000031312 17 8 -0.000097845 -0.000189468 -0.000408550 18 16 -0.000171684 0.000241009 0.000094646 19 8 -0.000115939 0.000022722 -0.000079236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966675 RMS 0.000369339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt110 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28393 NET REACTION COORDINATE UP TO THIS POINT = 18.36681 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541342 -0.045384 2.097828 2 6 0 1.164802 0.704625 0.992444 3 6 0 1.719891 -0.094686 -0.131994 4 6 0 1.350323 -1.520427 -0.182136 5 6 0 0.696914 -2.122779 0.829966 6 6 0 0.314996 -1.370707 2.021286 7 1 0 0.259616 0.532489 2.975880 8 1 0 0.434715 -3.178837 0.799047 9 1 0 -0.153255 -1.924787 2.833825 10 6 0 1.195045 2.045560 1.014441 11 1 0 0.790581 2.637751 1.822095 12 1 0 1.612951 2.647868 0.222468 13 6 0 2.536392 0.428965 -1.061107 14 1 0 2.860530 1.459756 -1.062522 15 1 0 2.940031 -0.140868 -1.885695 16 1 0 1.639314 -2.065768 -1.082163 17 8 0 -1.624631 -0.635111 -1.939020 18 16 0 -2.002463 0.245037 -0.908703 19 8 0 -2.169032 1.628947 -0.722748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474140 0.000000 3 C 2.522601 1.487072 0.000000 4 C 2.833450 2.522878 1.473713 0.000000 5 C 2.438698 2.870458 2.466781 1.346894 0.000000 6 C 1.346689 2.467324 2.870291 2.439136 1.459697 7 H 1.088247 2.187010 3.490649 3.921374 3.441892 8 H 3.393631 3.956224 3.468501 2.133397 1.088560 9 H 2.134552 3.470125 3.956517 3.394154 2.185735 10 C 2.443993 1.341457 2.484036 3.764595 4.202049 11 H 2.708757 2.136666 3.485441 4.649807 4.863717 12 H 3.452380 2.137731 2.767433 4.196112 4.895635 13 C 3.766179 2.484818 1.343181 2.445297 3.670318 14 H 4.199035 2.769224 2.140848 3.455039 4.593180 15 H 4.650945 3.485683 2.136900 2.707853 4.041579 16 H 3.924263 3.493456 2.189629 1.091312 2.132512 17 O 4.619022 4.262548 3.839691 3.566621 3.907687 18 S 3.948989 3.722519 3.817670 3.858230 3.989506 19 O 4.255016 3.861438 4.294604 4.753597 4.969911 6 7 8 9 10 6 C 0.000000 7 H 2.129899 0.000000 8 H 2.185758 4.306182 0.000000 9 H 1.089259 2.495766 2.461437 0.000000 10 C 3.668665 2.647953 5.283827 4.570747 0.000000 11 H 4.041484 2.458714 5.916585 4.767723 1.080086 12 H 4.590138 3.726610 5.972535 5.554084 1.079186 13 C 4.204112 4.635913 4.570936 5.286289 2.953048 14 H 4.899095 4.892164 5.555768 5.976584 2.725947 15 H 4.864958 5.592222 4.765890 5.918164 4.029422 16 H 3.445044 5.012207 2.495783 4.309077 4.636393 17 O 4.470714 5.391653 4.267138 5.158320 4.884619 18 S 4.070145 4.504400 4.536426 4.704702 4.142997 19 O 4.764246 4.558553 5.675399 5.416788 3.808990 11 12 13 14 15 11 H 0.000000 12 H 1.798667 0.000000 13 C 4.029820 2.724672 0.000000 14 H 3.740773 2.149247 1.080554 0.000000 15 H 5.107697 3.739324 1.080546 1.801647 0.000000 16 H 5.592688 4.890922 2.651204 3.731095 2.458204 17 O 5.539934 5.092339 4.383731 5.027264 4.591651 18 S 4.580768 4.486018 4.545136 5.014769 5.052889 19 O 4.031529 4.029271 4.867798 5.043864 5.530571 16 17 18 19 16 H 0.000000 17 O 3.665286 0.000000 18 S 4.316531 1.406758 0.000000 19 O 5.318232 2.627099 1.406248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1836371 0.6938978 0.6505299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.1033280649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000336 -0.000090 0.000441 Rot= 1.000000 -0.000027 -0.000070 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) = -0.133899049216E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084878 -0.000155677 -0.000824138 2 6 -0.000035358 -0.002028947 0.000431502 3 6 0.000365839 0.000198122 -0.000373209 4 6 -0.000111756 -0.000096821 0.000072902 5 6 0.000011690 0.000247005 0.000382226 6 6 0.000181241 -0.000641443 -0.000371786 7 1 0.000009942 0.000469310 0.000760915 8 1 -0.000040879 -0.000014333 0.000046416 9 1 0.000231806 0.000095025 -0.000282178 10 6 -0.000163655 0.001334616 0.000262973 11 1 -0.000014119 0.000049511 0.000158693 12 1 0.000328026 0.000533394 -0.000487318 13 6 -0.000150940 -0.000079297 0.000099766 14 1 -0.000089470 -0.000212565 0.000001643 15 1 -0.000040061 0.000063754 0.000157353 16 1 -0.000045657 0.000168135 0.000330788 17 8 -0.000280512 0.000294407 0.000128072 18 16 0.000031914 -0.000244363 -0.000388500 19 8 -0.000103173 0.000020168 -0.000106120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028947 RMS 0.000425142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt111 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28712 NET REACTION COORDINATE UP TO THIS POINT = 18.65393 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558521 -0.048318 2.106666 2 6 0 1.170800 0.703014 0.998359 3 6 0 1.721810 -0.094041 -0.129340 4 6 0 1.340584 -1.517147 -0.184052 5 6 0 0.694558 -2.121108 0.831937 6 6 0 0.328306 -1.373392 2.027824 7 1 0 0.304020 0.527924 3.005445 8 1 0 0.424892 -3.175485 0.798644 9 1 0 -0.128061 -1.929162 2.845013 10 6 0 1.186635 2.047144 1.013015 11 1 0 0.785849 2.637016 1.824596 12 1 0 1.589474 2.652148 0.212572 13 6 0 2.545241 0.425339 -1.053547 14 1 0 2.880424 1.452080 -1.049203 15 1 0 2.945511 -0.145048 -1.878764 16 1 0 1.615930 -2.058518 -1.088817 17 8 0 -1.633516 -0.632941 -1.947276 18 16 0 -2.006691 0.245368 -0.914448 19 8 0 -2.173879 1.629290 -0.728548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472321 0.000000 3 C 2.520923 1.486814 0.000000 4 C 2.831337 2.521119 1.474299 0.000000 5 C 2.437191 2.868827 2.467448 1.346979 0.000000 6 C 1.347233 2.465980 2.869137 2.436753 1.457177 7 H 1.097556 2.193253 3.496262 3.928062 3.448772 8 H 3.392337 3.954620 3.469646 2.134072 1.088824 9 H 2.134040 3.467783 3.954297 3.391446 2.183121 10 C 2.445722 1.344303 2.485168 3.763089 4.201101 11 H 2.709660 2.138040 3.486052 4.647522 4.861424 12 H 3.455860 2.142865 2.770554 4.195507 4.895759 13 C 3.762759 2.485259 1.342368 2.445501 3.669397 14 H 4.195466 2.770636 2.139865 3.454838 4.591772 15 H 4.646583 3.485204 2.135540 2.707489 4.039741 16 H 3.920476 3.490058 2.188830 1.089724 2.131230 17 O 4.645563 4.280857 3.854026 3.568760 3.919004 18 S 3.974129 3.736941 3.825352 3.852816 3.993347 19 O 4.280048 3.876477 4.301780 4.748473 4.972779 6 7 8 9 10 6 C 0.000000 7 H 2.138068 0.000000 8 H 2.183518 4.312751 0.000000 9 H 1.088553 2.499940 2.459005 0.000000 10 C 3.669691 2.656467 5.282240 4.571175 0.000000 11 H 4.041536 2.464717 5.913377 4.767227 1.080390 12 H 4.592456 3.736958 5.971686 5.555903 1.081211 13 C 4.200605 4.637782 4.570823 5.281003 2.957489 14 H 4.895374 4.892044 5.555045 5.970653 2.734185 15 H 4.860043 5.593377 4.765037 5.911343 4.032584 16 H 3.441050 5.017347 2.495735 4.305027 4.632327 17 O 4.494266 5.443445 4.271024 5.187736 4.888704 18 S 4.090179 4.559034 4.533158 4.731953 4.142323 19 O 4.782741 4.614726 5.672018 5.442268 3.807978 11 12 13 14 15 11 H 0.000000 12 H 1.801294 0.000000 13 C 4.033693 2.734086 0.000000 14 H 3.748338 2.167670 1.080076 0.000000 15 H 5.110665 3.746576 1.080065 1.800896 0.000000 16 H 5.587937 4.887196 2.652246 3.731596 2.460319 17 O 5.547338 5.083740 4.402354 5.052673 4.605455 18 S 4.584825 4.471595 4.557612 5.035694 5.060300 19 O 4.036588 4.011828 4.881108 5.067564 5.538901 16 17 18 19 16 H 0.000000 17 O 3.650770 0.000000 18 S 4.296706 1.406208 0.000000 19 O 5.300224 2.625830 1.406325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1848022 0.6902908 0.6473445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8969977790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000347 -0.000066 0.000513 Rot= 1.000000 -0.000010 -0.000089 0.000017 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) = -0.133622493717E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322120 0.000991594 0.003833057 2 6 -0.000562566 0.002406009 -0.000616728 3 6 -0.000295021 -0.000585849 0.000468841 4 6 -0.000021104 0.000240537 0.000291745 5 6 -0.000169948 -0.000451629 -0.001161006 6 6 0.000012892 0.001190234 0.001353863 7 1 0.000307424 -0.001877197 -0.003411253 8 1 0.000102481 -0.000007988 -0.000075880 9 1 -0.000080817 -0.000043995 0.000043543 10 6 0.000297149 -0.001552102 0.000041419 11 1 -0.000015786 -0.000034941 -0.000173965 12 1 -0.000054670 -0.000368800 0.000396541 13 6 0.000248149 0.000243831 -0.000196057 14 1 -0.000053417 0.000052809 -0.000012516 15 1 0.000056911 -0.000048493 -0.000124278 16 1 0.000232079 -0.000226319 -0.000315088 17 8 -0.000097443 -0.000171745 -0.000312885 18 16 -0.000108579 0.000214164 0.000023277 19 8 -0.000119852 0.000029879 -0.000052630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833057 RMS 0.000904197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt112 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28851 NET REACTION COORDINATE UP TO THIS POINT = 18.94244 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576511 -0.051050 2.121410 2 6 0 1.170444 0.704772 0.999429 3 6 0 1.720211 -0.094777 -0.127510 4 6 0 1.331053 -1.514792 -0.187175 5 6 0 0.688753 -2.119444 0.829444 6 6 0 0.343550 -1.374148 2.039613 7 1 0 0.313573 0.519761 2.999332 8 1 0 0.411036 -3.171993 0.792890 9 1 0 -0.096092 -1.934573 2.864571 10 6 0 1.182832 2.045847 1.013719 11 1 0 0.785064 2.635565 1.827183 12 1 0 1.573986 2.652086 0.207648 13 6 0 2.550066 0.424051 -1.047987 14 1 0 2.895017 1.447305 -1.035464 15 1 0 2.951803 -0.147012 -1.871737 16 1 0 1.593286 -2.052613 -1.100292 17 8 0 -1.639488 -0.632561 -1.954466 18 16 0 -2.007906 0.246032 -0.920042 19 8 0 -2.178813 1.629142 -0.733667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477452 0.000000 3 C 2.523411 1.487116 0.000000 4 C 2.835744 2.521961 1.473583 0.000000 5 C 2.441317 2.870037 2.465551 1.345982 0.000000 6 C 1.345939 2.467315 2.868520 2.439985 1.462580 7 H 1.079680 2.183591 3.483307 3.915163 3.437234 8 H 3.395974 3.955839 3.468478 2.133840 1.089185 9 H 2.133622 3.471168 3.954283 3.395013 2.189041 10 C 2.447770 1.341208 2.484643 3.760621 4.198538 11 H 2.710712 2.135803 3.485698 4.645558 4.859513 12 H 3.458957 2.140513 2.771096 4.192586 4.892624 13 C 3.763737 2.484768 1.343547 2.446651 3.668596 14 H 4.193613 2.768807 2.140693 3.455372 4.589900 15 H 4.647197 3.484589 2.135854 2.708394 4.038349 16 H 3.926761 3.491531 2.189871 1.091695 2.132259 17 O 4.675636 4.290649 3.861937 3.567319 3.921948 18 S 4.002236 3.741219 3.826633 3.845289 3.991008 19 O 4.308865 3.882731 4.306009 4.743642 4.971735 6 7 8 9 10 6 C 0.000000 7 H 2.123405 0.000000 8 H 2.188863 4.301968 0.000000 9 H 1.089916 2.491934 2.465816 0.000000 10 C 3.667862 2.650888 5.279232 4.572202 0.000000 11 H 4.039537 2.464318 5.910786 4.768518 1.080606 12 H 4.591365 3.732152 5.967819 5.557503 1.081795 13 C 4.199464 4.625133 4.571194 5.279523 2.958071 14 H 4.891490 4.878911 5.554364 5.966079 2.736600 15 H 4.858755 5.579619 4.765107 5.909115 4.032833 16 H 3.446905 5.006165 2.496972 4.311388 4.629782 17 O 4.520515 5.448156 4.266301 5.224980 4.893821 18 S 4.112649 4.563517 4.524192 4.767951 4.142412 19 O 4.803452 4.623635 5.664680 5.475865 3.811516 11 12 13 14 15 11 H 0.000000 12 H 1.801545 0.000000 13 C 4.033934 2.737425 0.000000 14 H 3.749481 2.177601 1.079907 0.000000 15 H 5.110723 3.749289 1.079846 1.801228 0.000000 16 H 5.585905 4.883162 2.655565 3.734719 2.464144 17 O 5.555174 5.078391 4.414803 5.072686 4.617635 18 S 4.588877 4.459903 4.563241 5.049261 5.065463 19 O 4.044181 4.001998 4.890126 5.086048 5.547354 16 17 18 19 16 H 0.000000 17 O 3.632766 0.000000 18 S 4.276078 1.406304 0.000000 19 O 5.283793 2.626123 1.406037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1854764 0.6874734 0.6450775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7565134515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000097 -0.000126 0.000164 Rot= 1.000000 -0.000038 -0.000045 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133272528424E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684773 -0.000376523 -0.006000301 2 6 0.000095149 -0.002809141 0.001640715 3 6 0.000491517 0.000851750 -0.000724199 4 6 -0.000233363 0.000155027 -0.000942607 5 6 -0.000462250 0.000493973 0.002733733 6 6 0.000881451 -0.002742111 -0.001303353 7 1 -0.000457722 0.002689051 0.004357992 8 1 -0.000011522 0.000435679 0.000140233 9 1 -0.000011753 0.000155615 -0.000852454 10 6 -0.000281093 0.001748357 -0.000424213 11 1 0.000128660 0.000044688 -0.000120812 12 1 -0.000036440 -0.000364616 0.000573136 13 6 -0.000232129 -0.000699174 0.001214738 14 1 -0.000277845 0.000131703 -0.000167456 15 1 -0.000018966 -0.000008827 -0.000277275 16 1 0.000056635 0.000225613 0.000483209 17 8 -0.000122654 -0.000072420 -0.000209686 18 16 -0.000057868 -0.000101889 -0.000082020 19 8 -0.000134581 0.000243245 -0.000039380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000301 RMS 0.001334200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt113 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27032 NET REACTION COORDINATE UP TO THIS POINT = 19.21276 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582964 -0.050968 2.115627 2 6 0 1.172009 0.701978 1.003689 3 6 0 1.718889 -0.093420 -0.127514 4 6 0 1.318195 -1.510977 -0.191717 5 6 0 0.684859 -2.115924 0.832418 6 6 0 0.356112 -1.376659 2.043244 7 1 0 0.366614 0.520580 3.035898 8 1 0 0.389757 -3.164634 0.789347 9 1 0 -0.045816 -1.940216 2.887412 10 6 0 1.174971 2.045432 1.012852 11 1 0 0.776965 2.636535 1.823985 12 1 0 1.558876 2.647214 0.207750 13 6 0 2.558482 0.421272 -1.038816 14 1 0 2.917552 1.440624 -1.012528 15 1 0 2.958314 -0.146375 -1.866737 16 1 0 1.554995 -2.042373 -1.114077 17 8 0 -1.641406 -0.632934 -1.957428 18 16 0 -2.008343 0.245436 -0.922045 19 8 0 -2.181441 1.630322 -0.737550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466393 0.000000 3 C 2.514718 1.487062 0.000000 4 C 2.827725 2.519432 1.474499 0.000000 5 C 2.433321 2.864825 2.466011 1.347563 0.000000 6 C 1.346906 2.463147 2.866366 2.436944 1.456258 7 H 1.104705 2.193499 3.494684 3.930678 3.450763 8 H 3.389876 3.950766 3.469810 2.135197 1.090290 9 H 2.135480 3.465934 3.951534 3.394968 2.188096 10 C 2.441614 1.343489 2.484143 3.757599 4.194002 11 H 2.710234 2.138097 3.485430 4.643043 4.855673 12 H 3.445662 2.137084 2.765696 4.184263 4.882786 13 C 3.751825 2.484538 1.341751 2.447340 3.667334 14 H 4.178577 2.767245 2.138535 3.455955 4.586695 15 H 4.637954 3.485676 2.136324 2.712531 4.041430 16 H 3.916826 3.487559 2.190568 1.090506 2.133397 17 O 4.677208 4.297151 3.864096 3.556393 3.923520 18 S 4.003771 3.745868 3.826011 3.832000 3.988421 19 O 4.313849 3.890934 4.307667 4.734252 4.971402 6 7 8 9 10 6 C 0.000000 7 H 2.141259 0.000000 8 H 2.184089 4.316055 0.000000 9 H 1.091679 2.499533 2.467955 0.000000 10 C 3.666462 2.659197 5.273643 4.570524 0.000000 11 H 4.041153 2.472729 5.905419 4.770168 1.079698 12 H 4.583365 3.733964 5.956733 5.549787 1.075972 13 C 4.193099 4.627898 4.572119 5.270129 2.959956 14 H 4.882192 4.872732 5.553819 5.951568 2.739443 15 H 4.855204 5.585479 4.770971 5.902932 4.034398 16 H 3.442262 5.020286 2.498053 4.311026 4.623678 17 O 4.533054 5.504184 4.252046 5.265678 4.891645 18 S 4.124897 4.624007 4.506476 4.810463 4.137306 19 O 4.818083 4.686473 5.651024 5.518151 3.808114 11 12 13 14 15 11 H 0.000000 12 H 1.795471 0.000000 13 C 4.034455 2.740065 0.000000 14 H 3.749417 2.188821 1.081065 0.000000 15 H 5.111194 3.750475 1.080529 1.802748 0.000000 16 H 5.579402 4.872316 2.661239 3.741409 2.476008 17 O 5.553110 5.068448 4.426540 5.096722 4.626271 18 S 4.584319 4.446350 4.571700 5.069626 5.070862 19 O 4.040556 3.989691 4.900962 5.109924 5.554169 16 17 18 19 16 H 0.000000 17 O 3.593708 0.000000 18 S 4.238906 1.406483 0.000000 19 O 5.252753 2.627178 1.407803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1883136 0.6866965 0.6441388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7644314732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000514 0.000040 0.000742 Rot= 1.000000 -0.000025 -0.000136 0.000034 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) = -0.131108591797E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282114 0.000819084 0.010885270 2 6 -0.000261908 0.003142183 -0.003352655 3 6 -0.000027434 -0.001138060 0.000593018 4 6 -0.001531322 0.000323011 -0.000097275 5 6 -0.000896734 -0.001595305 -0.002544451 6 6 0.001133953 0.000331764 0.003367371 7 1 -0.000008877 -0.003291737 -0.006328241 8 1 0.000711433 0.000531191 0.000139289 9 1 -0.000769766 0.000752767 -0.001913632 10 6 -0.000496408 -0.001543737 0.001048505 11 1 -0.000188686 0.000001379 0.000341651 12 1 0.001082708 0.001307138 -0.001586220 13 6 0.001307794 0.000511411 -0.000182366 14 1 -0.000469457 -0.000229434 -0.000462998 15 1 -0.000214304 0.000125114 0.000041360 16 1 0.000658576 -0.000125141 0.000364291 17 8 -0.000122422 0.000016718 -0.000169327 18 16 -0.000276146 0.001495803 0.000182114 19 8 0.000086886 -0.001434150 -0.000325704 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885270 RMS 0.002054413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt114 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27225 NET REACTION COORDINATE UP TO THIS POINT = 19.48501 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601049 -0.055030 2.137164 2 6 0 1.172546 0.704853 1.003893 3 6 0 1.719103 -0.093792 -0.125285 4 6 0 1.311148 -1.508668 -0.193545 5 6 0 0.680271 -2.116950 0.829646 6 6 0 0.363935 -1.378967 2.049992 7 1 0 0.372543 0.513467 3.035358 8 1 0 0.390238 -3.163512 0.788388 9 1 0 -0.057081 -1.944745 2.874865 10 6 0 1.170374 2.047562 1.009911 11 1 0 0.777521 2.636259 1.826731 12 1 0 1.542770 2.653504 0.193494 13 6 0 2.560237 0.420158 -1.036754 14 1 0 2.919490 1.438314 -1.012738 15 1 0 2.957686 -0.147811 -1.865470 16 1 0 1.550251 -2.039368 -1.115341 17 8 0 -1.645724 -0.631842 -1.963034 18 16 0 -2.008938 0.246501 -0.925576 19 8 0 -2.183572 1.628606 -0.742200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479302 0.000000 3 C 2.523930 1.487145 0.000000 4 C 2.837165 2.520464 1.474097 0.000000 5 C 2.442825 2.869715 2.466624 1.347194 0.000000 6 C 1.347825 2.467890 2.867052 2.438748 1.460798 7 H 1.087269 2.191685 3.488789 3.923750 3.446585 8 H 3.395040 3.952555 3.467544 2.133255 1.086790 9 H 2.132689 3.468845 3.947374 3.387825 2.180886 10 C 2.452697 1.342725 2.484989 3.756980 4.197125 11 H 2.714875 2.136221 3.485702 4.641841 4.857636 12 H 3.464224 2.142674 2.771343 4.186540 4.889358 13 C 3.760051 2.484145 1.342545 2.447774 3.668057 14 H 4.186542 2.767053 2.139124 3.455799 4.587852 15 H 4.645797 3.485255 2.136645 2.712629 4.040765 16 H 3.926496 3.487773 2.189518 1.090194 2.132103 17 O 4.710872 4.304887 3.871547 3.555701 3.926176 18 S 4.035260 3.748970 3.828127 3.826155 3.987298 19 O 4.345051 3.894315 4.310233 4.728274 4.970058 6 7 8 9 10 6 C 0.000000 7 H 2.133617 0.000000 8 H 2.185620 4.309217 0.000000 9 H 1.085254 2.500628 2.457412 0.000000 10 C 3.670588 2.663159 5.273801 4.574190 0.000000 11 H 4.042640 2.476092 5.904700 4.772918 1.080783 12 H 4.593153 3.745047 5.959857 5.558162 1.082765 13 C 4.193877 4.623506 4.569763 5.267247 2.961250 14 H 4.883467 4.871279 5.551394 5.951347 2.742572 15 H 4.855320 5.580176 4.767516 5.898184 4.035092 16 H 3.444243 5.013209 2.496701 4.302815 4.622122 17 O 4.549868 5.510812 4.257325 5.258590 4.893671 18 S 4.138438 4.629440 4.507982 4.801526 4.134968 19 O 4.830281 4.695445 5.650804 5.511257 3.807147 11 12 13 14 15 11 H 0.000000 12 H 1.803709 0.000000 13 C 4.035930 2.745284 0.000000 14 H 3.753091 2.197053 1.079945 0.000000 15 H 5.112388 3.753489 1.080428 1.801222 0.000000 16 H 5.578028 4.871976 2.659985 3.738933 2.474178 17 O 5.560118 5.060691 4.433374 5.101940 4.629815 18 S 4.588081 4.434028 4.573826 5.071235 5.070132 19 O 4.047572 3.976375 4.904164 5.113770 5.554271 16 17 18 19 16 H 0.000000 17 O 3.593601 0.000000 18 S 4.234269 1.407028 0.000000 19 O 5.247351 2.624755 1.405111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1873215 0.6845664 0.6423748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5901849412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000255 -0.000055 -0.000276 Rot= 1.000000 -0.000028 -0.000002 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133676193248E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001291339 -0.000113277 -0.004409925 2 6 -0.000207018 -0.001221987 0.002878046 3 6 -0.000651528 0.000070221 0.000009364 4 6 -0.000699085 0.000001747 0.000299066 5 6 0.000528235 0.002103050 0.000309838 6 6 0.001426693 0.001390285 -0.001157790 7 1 -0.000131680 0.000411713 0.000635739 8 1 -0.000204235 -0.000758353 0.000017817 9 1 -0.000936793 -0.000692819 0.001309783 10 6 -0.000372228 -0.000347935 -0.000375767 11 1 0.000151560 0.000036581 -0.000344220 12 1 -0.000209855 -0.000744614 0.001061502 13 6 0.000329013 -0.000298485 0.000296865 14 1 -0.000212449 0.000191908 -0.000210047 15 1 -0.000102825 0.000003688 0.000074077 16 1 0.000308645 -0.000106196 -0.000079841 17 8 -0.000254990 0.000219561 0.000248828 18 16 0.000223429 -0.001415404 -0.000715446 19 8 -0.000276227 0.001270316 0.000152111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409925 RMS 0.000969767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt115 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23496 NET REACTION COORDINATE UP TO THIS POINT = 19.71997 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604094 -0.053536 2.132774 2 6 0 1.183415 0.702749 1.011679 3 6 0 1.725816 -0.094595 -0.120776 4 6 0 1.320759 -1.509912 -0.187950 5 6 0 0.689756 -2.116448 0.836413 6 6 0 0.364742 -1.377123 2.050896 7 1 0 0.368627 0.516188 3.030184 8 1 0 0.401315 -3.165588 0.795812 9 1 0 -0.077837 -1.940769 2.867851 10 6 0 1.180465 2.045610 1.016901 11 1 0 0.785205 2.637805 1.828782 12 1 0 1.556288 2.650587 0.203525 13 6 0 2.562972 0.417945 -1.036141 14 1 0 2.915745 1.438792 -1.021132 15 1 0 2.959536 -0.153810 -1.862461 16 1 0 1.567903 -2.043004 -1.107141 17 8 0 -1.658228 -0.629205 -1.972637 18 16 0 -2.018569 0.246801 -0.932371 19 8 0 -2.193318 1.629102 -0.741238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471201 0.000000 3 C 2.517625 1.487418 0.000000 4 C 2.832031 2.520682 1.473670 0.000000 5 C 2.437929 2.867453 2.465262 1.347357 0.000000 6 C 1.347545 2.464967 2.865930 2.438038 1.458493 7 H 1.088749 2.184730 3.484762 3.920207 3.441878 8 H 3.393149 3.952507 3.467771 2.134111 1.088826 9 H 2.137059 3.467610 3.948850 3.388160 2.178716 10 C 2.446178 1.342875 2.484390 3.756738 4.194770 11 H 2.714503 2.137913 3.485905 4.643014 4.857656 12 H 3.455569 2.141547 2.769465 4.185508 4.886312 13 C 3.755199 2.485530 1.342170 2.445231 3.665862 14 H 4.185439 2.770388 2.139591 3.454421 4.587508 15 H 4.638973 3.485539 2.135191 2.707137 4.035811 16 H 3.922240 3.489468 2.189555 1.090954 2.133996 17 O 4.722701 4.330725 3.894477 3.582613 3.951668 18 S 4.045204 3.773581 3.846511 3.845947 4.006065 19 O 4.349337 3.915760 4.326166 4.744288 4.982995 6 7 8 9 10 6 C 0.000000 7 H 2.131584 0.000000 8 H 2.185218 4.306851 0.000000 9 H 1.086733 2.502464 2.454203 0.000000 10 C 3.667376 2.655470 5.273760 4.571713 0.000000 11 H 4.042990 2.473491 5.907095 4.773662 1.079850 12 H 4.588574 3.735799 5.959250 5.554237 1.081120 13 C 4.193362 4.621666 4.568427 5.270537 2.962364 14 H 4.886138 4.873619 5.551933 5.958788 2.744632 15 H 4.852197 5.576709 4.762533 5.898704 4.036492 16 H 3.444443 5.010507 2.498470 4.303426 4.623681 17 O 4.565151 5.517997 4.282437 5.258152 4.914280 18 S 4.149358 4.633909 4.526240 4.795163 4.155621 19 O 4.834984 4.693162 5.664247 5.499524 3.827132 11 12 13 14 15 11 H 0.000000 12 H 1.798943 0.000000 13 C 4.036833 2.744973 0.000000 14 H 3.754843 2.194619 1.080186 0.000000 15 H 5.113326 3.755269 1.080264 1.801702 0.000000 16 H 5.580523 4.873169 2.655461 3.734566 2.464997 17 O 5.576245 5.081912 4.448829 5.109129 4.643478 18 S 4.604565 4.455115 4.585910 5.077024 5.080067 19 O 4.061292 3.999444 4.916926 5.120262 5.566671 16 17 18 19 16 H 0.000000 17 O 3.627097 0.000000 18 S 4.258700 1.406907 0.000000 19 O 5.269253 2.627283 1.406352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1877569 0.6795715 0.6381886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3494328744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000250 -0.000059 0.000095 Rot= 1.000000 0.000043 0.000048 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) = -0.134192130419E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436862 -0.001516925 0.001410709 2 6 0.000593521 0.000880834 -0.001604624 3 6 -0.000207523 0.000052839 0.000163032 4 6 -0.000174557 -0.000546171 0.000532222 5 6 0.000297187 -0.000033366 -0.001420618 6 6 -0.000023159 0.000818024 -0.000710056 7 1 -0.000268748 0.000257996 0.000571046 8 1 0.000150093 0.000050671 0.000057328 9 1 -0.000074341 0.000048355 0.001197225 10 6 -0.000007727 -0.000098060 -0.000400264 11 1 -0.000014390 -0.000047139 0.000251628 12 1 0.000149624 -0.000348665 0.000270628 13 6 0.000366181 0.000332334 -0.000172931 14 1 -0.000038202 -0.000032145 -0.000023566 15 1 -0.000013305 0.000084859 -0.000129471 16 1 -0.000042749 0.000029160 0.000292894 17 8 -0.000261804 0.000378510 0.000261153 18 16 0.000069279 -0.000170748 -0.000394424 19 8 -0.000062518 -0.000140363 -0.000151913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604624 RMS 0.000520535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt116 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 19.98890 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591132 -0.052076 2.132596 2 6 0 1.183341 0.702394 1.006906 3 6 0 1.726325 -0.094492 -0.124467 4 6 0 1.333557 -1.514929 -0.181764 5 6 0 0.696519 -2.119297 0.839412 6 6 0 0.354457 -1.375219 2.049079 7 1 0 0.339917 0.526160 3.023044 8 1 0 0.425412 -3.170951 0.808718 9 1 0 -0.094232 -1.926332 2.876451 10 6 0 1.197471 2.043346 1.024262 11 1 0 0.806236 2.631971 1.842256 12 1 0 1.601933 2.641508 0.227710 13 6 0 2.555600 0.424119 -1.044966 14 1 0 2.893828 1.450008 -1.038523 15 1 0 2.955204 -0.144362 -1.872663 16 1 0 1.602073 -2.056182 -1.089003 17 8 0 -1.659331 -0.627369 -1.973486 18 16 0 -2.021129 0.246615 -0.933064 19 8 0 -2.195264 1.627538 -0.739633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478890 0.000000 3 C 2.526815 1.486560 0.000000 4 C 2.836793 2.520321 1.474853 0.000000 5 C 2.440663 2.868273 2.467670 1.346803 0.000000 6 C 1.346736 2.467721 2.871686 2.440249 1.460805 7 H 1.091038 2.192541 3.494876 3.927360 3.448747 8 H 3.392270 3.951776 3.468113 2.132649 1.086470 9 H 2.129760 3.469523 3.959239 3.400075 2.193639 10 C 2.446803 1.341139 2.483871 3.759566 4.196751 11 H 2.708260 2.136185 3.485421 4.644513 4.857188 12 H 3.450464 2.131321 2.761376 4.185171 4.884589 13 C 3.766005 2.484091 1.343121 2.449166 3.670971 14 H 4.196983 2.769201 2.141038 3.458227 4.592901 15 H 4.651823 3.485457 2.137480 2.714283 4.044425 16 H 3.926467 3.489687 2.189520 1.090018 2.131384 17 O 4.717569 4.328024 3.894290 3.599362 3.960842 18 S 4.038736 3.773572 3.848842 3.862823 4.015572 19 O 4.339908 3.914238 4.326971 4.758035 4.989445 6 7 8 9 10 6 C 0.000000 7 H 2.136367 0.000000 8 H 2.183617 4.310357 0.000000 9 H 1.090684 2.494934 2.468729 0.000000 10 C 3.667084 2.651863 5.275550 4.566995 0.000000 11 H 4.037877 2.458892 5.906533 4.760097 1.081045 12 H 4.583413 3.725757 5.958729 5.545986 1.075119 13 C 4.201875 4.633396 4.571474 5.284292 2.957720 14 H 4.895263 4.885927 5.555055 5.971197 2.735829 15 H 4.864047 5.590820 4.769685 5.918493 4.033344 16 H 3.444969 5.017017 2.495714 4.314990 4.629873 17 O 4.560224 5.503902 4.307740 5.259157 4.927528 18 S 4.143299 4.615568 4.549629 4.790306 4.173578 19 O 4.826442 4.668824 5.682502 5.488204 3.846411 11 12 13 14 15 11 H 0.000000 12 H 1.799995 0.000000 13 C 4.033724 2.728735 0.000000 14 H 3.748862 2.166105 1.080225 0.000000 15 H 5.111429 3.742189 1.080711 1.800436 0.000000 16 H 5.586091 4.878732 2.657640 3.736917 2.469847 17 O 5.591262 5.115336 4.442231 5.091258 4.640840 18 S 4.624534 4.495495 4.581536 5.061232 5.079330 19 O 4.084610 4.047541 4.910412 5.100952 5.563336 16 17 18 19 16 H 0.000000 17 O 3.668865 0.000000 18 S 4.295903 1.406138 0.000000 19 O 5.302040 2.625686 1.405235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849209 0.6784186 0.6376953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2082132427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000574 0.000120 0.000444 Rot= 1.000000 0.000051 0.000042 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) = -0.133638159573E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562030 0.001709053 -0.003395769 2 6 -0.001228701 -0.003170292 0.003326661 3 6 0.000064691 -0.000531211 -0.000037254 4 6 0.000738393 0.000629678 0.000539937 5 6 0.000245553 0.001442343 0.001813031 6 6 -0.000213443 0.000315109 0.000552626 7 1 0.000465282 -0.000741171 -0.000640333 8 1 -0.000496749 -0.000965492 -0.000229174 9 1 0.000610264 -0.000499027 -0.001385381 10 6 0.000250362 0.000122688 0.002289439 11 1 -0.000128551 0.000012575 -0.000501184 12 1 0.000383976 0.002213978 -0.002046550 13 6 -0.000660881 -0.000480073 -0.000110613 14 1 0.000024014 -0.000102570 0.000227391 15 1 -0.000161223 -0.000015902 0.000252057 16 1 -0.000203586 -0.000000512 -0.000367323 17 8 -0.000083097 -0.000155248 -0.000268758 18 16 0.000068402 -0.000743136 -0.000099703 19 8 -0.000236737 0.000959209 0.000080900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395769 RMS 0.001086019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt117 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28386 NET REACTION COORDINATE UP TO THIS POINT = 20.27276 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582051 -0.050495 2.122287 2 6 0 1.189468 0.700701 1.013059 3 6 0 1.729064 -0.095928 -0.121209 4 6 0 1.348588 -1.518863 -0.173885 5 6 0 0.707323 -2.121869 0.845603 6 6 0 0.347915 -1.374212 2.044831 7 1 0 0.314362 0.524794 3.009551 8 1 0 0.439160 -3.178205 0.813525 9 1 0 -0.114572 -1.928858 2.861006 10 6 0 1.209220 2.043287 1.030034 11 1 0 0.815528 2.633056 1.844647 12 1 0 1.611658 2.651370 0.226457 13 6 0 2.546249 0.425617 -1.050808 14 1 0 2.874512 1.455219 -1.049300 15 1 0 2.941398 -0.141411 -1.881443 16 1 0 1.626497 -2.063853 -1.077755 17 8 0 -1.665219 -0.627126 -1.975521 18 16 0 -2.024954 0.247609 -0.934729 19 8 0 -2.196467 1.629497 -0.738939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470931 0.000000 3 C 2.520114 1.487395 0.000000 4 C 2.831270 2.522027 1.473866 0.000000 5 C 2.436433 2.868346 2.466397 1.346920 0.000000 6 C 1.346494 2.465366 2.869374 2.438231 1.458188 7 H 1.090804 2.186947 3.491179 3.921788 3.441208 8 H 3.393500 3.955842 3.469583 2.134351 1.090314 9 H 2.135238 3.468431 3.956290 3.394039 2.185089 10 C 2.443416 1.342838 2.484318 3.762679 4.199338 11 H 2.707959 2.136671 3.485181 4.647263 4.859949 12 H 3.457504 2.145249 2.771697 4.197657 4.897446 13 C 3.762085 2.485170 1.343114 2.446301 3.669838 14 H 4.193031 2.768031 2.139968 3.455425 4.591615 15 H 4.648078 3.486625 2.137814 2.711120 4.043524 16 H 3.922339 3.493602 2.190486 1.091434 2.132499 17 O 4.709007 4.340964 3.904074 3.622723 3.977682 18 S 4.028732 3.785721 3.856486 3.883310 4.031048 19 O 4.327718 3.923864 4.332259 4.774817 5.001551 6 7 8 9 10 6 C 0.000000 7 H 2.130266 0.000000 8 H 2.186053 4.307006 0.000000 9 H 1.089802 2.495287 2.461639 0.000000 10 C 3.667555 2.650487 5.282409 4.569773 0.000000 11 H 4.039422 2.460272 5.914018 4.765410 1.080007 12 H 4.594436 3.735092 5.975227 5.558706 1.085107 13 C 4.201790 4.634400 4.571990 5.284488 2.955402 14 H 4.895204 4.888183 5.556048 5.973031 2.728122 15 H 4.864317 5.591687 4.769294 5.918171 4.031134 16 H 3.443968 5.012869 2.495694 4.308525 4.635244 17 O 4.557859 5.486037 4.326106 5.243187 4.942353 18 S 4.139878 4.594190 4.567762 4.774325 4.188631 19 O 4.821361 4.644977 5.698304 5.473187 3.859946 11 12 13 14 15 11 H 0.000000 12 H 1.803523 0.000000 13 C 4.031356 2.731088 0.000000 14 H 3.741877 2.157113 1.080666 0.000000 15 H 5.108887 3.743137 1.080564 1.801711 0.000000 16 H 5.590979 4.892291 2.654078 3.733928 2.463871 17 O 5.601479 5.131779 4.438448 5.079685 4.633107 18 S 4.635043 4.511249 4.576140 5.047397 5.070725 19 O 4.093184 4.059313 4.903054 5.083456 5.553294 16 17 18 19 16 H 0.000000 17 O 3.702102 0.000000 18 S 4.323934 1.406349 0.000000 19 O 5.326413 2.627490 1.406188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1843543 0.6771899 0.6361622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1208394011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000231 -0.000006 -0.000341 Rot= 1.000000 -0.000004 0.000032 -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) = -0.134263510184E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924853 0.000054616 0.002017971 2 6 0.000068808 0.000937100 -0.001992019 3 6 0.000782581 -0.000104083 -0.000059673 4 6 0.000503409 -0.000194035 0.000077430 5 6 0.000005490 -0.001191372 -0.000484119 6 6 -0.000590691 -0.000708346 0.000267239 7 1 0.000339300 -0.000035799 -0.000150814 8 1 0.000151978 0.000761523 0.000063038 9 1 0.000488077 0.000251755 -0.000369088 10 6 0.001099585 0.001249195 -0.001249562 11 1 -0.000023825 0.000142661 -0.000058656 12 1 -0.000806010 -0.001495622 0.001722503 13 6 -0.000683069 0.000209751 -0.000165147 14 1 0.000146608 -0.000297964 0.000088152 15 1 -0.000057178 0.000005133 0.000299787 16 1 -0.000283497 0.000362148 0.000266618 17 8 -0.000161027 0.000128035 -0.000062585 18 16 0.000018411 -0.000014573 -0.000067700 19 8 -0.000074099 -0.000060123 -0.000143376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017971 RMS 0.000672608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt118 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25560 NET REACTION COORDINATE UP TO THIS POINT = 20.52836 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569483 -0.049340 2.119809 2 6 0 1.188774 0.701798 1.010206 3 6 0 1.732738 -0.097042 -0.119117 4 6 0 1.366367 -1.524195 -0.164937 5 6 0 0.717604 -2.127194 0.849359 6 6 0 0.339397 -1.374526 2.040824 7 1 0 0.289136 0.529722 3.000150 8 1 0 0.460512 -3.184444 0.822335 9 1 0 -0.130381 -1.927194 2.852117 10 6 0 1.222065 2.043775 1.034366 11 1 0 0.820263 2.636949 1.842103 12 1 0 1.647877 2.645789 0.249457 13 6 0 2.535880 0.427853 -1.059260 14 1 0 2.856430 1.459378 -1.066717 15 1 0 2.927133 -0.141452 -1.889672 16 1 0 1.658780 -2.071431 -1.062276 17 8 0 -1.669186 -0.624667 -1.977239 18 16 0 -2.027643 0.248815 -0.934979 19 8 0 -2.197788 1.630263 -0.737776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476126 0.000000 3 C 2.523535 1.486410 0.000000 4 C 2.833776 2.523400 1.474141 0.000000 5 C 2.439971 2.872467 2.467784 1.346587 0.000000 6 C 1.347329 2.468752 2.870315 2.437714 1.459157 7 H 1.090370 2.190625 3.493802 3.923873 3.445096 8 H 3.394730 3.958351 3.469430 2.133473 1.088396 9 H 2.133640 3.470505 3.955869 3.391943 2.184060 10 C 2.446463 1.342607 2.484836 3.766903 4.205435 11 H 2.712224 2.138378 3.486216 4.652049 4.867559 12 H 3.453241 2.137432 2.768785 4.199969 4.899659 13 C 3.768410 2.484438 1.343287 2.445009 3.671133 14 H 4.202417 2.769226 2.140811 3.454736 4.594499 15 H 4.652197 3.484574 2.136215 2.706045 4.040728 16 H 3.924422 3.493835 2.189344 1.090958 2.131494 17 O 4.704088 4.341921 3.912045 3.648037 3.992995 18 S 4.020658 3.786064 3.863381 3.905872 4.045449 19 O 4.317945 3.922536 4.337667 4.793949 5.013680 6 7 8 9 10 6 C 0.000000 7 H 2.132836 0.000000 8 H 2.185220 4.308976 0.000000 9 H 1.088269 2.496866 2.459644 0.000000 10 C 3.671081 2.650853 5.287645 4.571861 0.000000 11 H 4.045077 2.462433 5.920976 4.770246 1.079694 12 H 4.591737 3.726960 5.977428 5.554117 1.076949 13 C 4.205191 4.640802 4.571241 5.287160 2.953063 14 H 4.901355 4.898436 5.556440 5.978894 2.725293 15 H 4.864735 5.596415 4.764347 5.917925 4.028954 16 H 3.443208 5.014502 2.495276 4.306318 4.639132 17 O 4.554287 5.471932 4.350366 5.233276 4.954763 18 S 4.134431 4.575108 4.589808 4.762007 4.202475 19 O 4.815255 4.622561 5.716809 5.460494 3.873870 11 12 13 14 15 11 H 0.000000 12 H 1.794866 0.000000 13 C 4.030056 2.724065 0.000000 14 H 3.740840 2.144875 1.080209 0.000000 15 H 5.107304 3.739128 1.080172 1.801363 0.000000 16 H 5.595299 4.896215 2.648723 3.728404 2.453186 17 O 5.605610 5.163038 4.430922 5.064928 4.622479 18 S 4.639605 4.545087 4.568724 5.033586 5.060983 19 O 4.096074 4.098177 4.894564 5.067793 5.543524 16 17 18 19 16 H 0.000000 17 O 3.742411 0.000000 18 S 4.357689 1.406332 0.000000 19 O 5.355460 2.626861 1.405786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1822100 0.6760342 0.6350494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9974864348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000229 -0.000056 0.000000 Rot= 1.000000 0.000029 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) = -0.134331755737E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463593 0.000392253 -0.001692870 2 6 -0.000808283 -0.001217147 0.001878038 3 6 0.000401504 -0.000086461 -0.000465644 4 6 0.000394074 0.000202287 -0.000097327 5 6 0.000197664 0.000352839 0.000537274 6 6 0.000157951 0.000701541 -0.000083497 7 1 0.000479584 -0.000221548 -0.000205511 8 1 -0.000165532 -0.000075858 -0.000044479 9 1 0.000132079 -0.000191117 0.000216781 10 6 0.000109445 -0.000705617 0.001184958 11 1 -0.000161761 -0.000118040 0.000428282 12 1 0.000379137 0.001011817 -0.001605370 13 6 -0.000537554 -0.000131848 0.000063204 14 1 0.000034679 -0.000078294 0.000051372 15 1 0.000207420 -0.000024506 0.000049290 16 1 -0.000155317 0.000141568 0.000051922 17 8 -0.000152477 0.000075697 -0.000069096 18 16 0.000095147 -0.000385719 -0.000155267 19 8 -0.000144166 0.000358153 -0.000042061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878038 RMS 0.000555409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt119 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27575 NET REACTION COORDINATE UP TO THIS POINT = 20.80410 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558317 -0.047046 2.113174 2 6 0 1.191391 0.699295 1.013652 3 6 0 1.733282 -0.097444 -0.119761 4 6 0 1.377555 -1.526709 -0.159204 5 6 0 0.728180 -2.128342 0.856533 6 6 0 0.336501 -1.372912 2.041405 7 1 0 0.269790 0.534287 2.988819 8 1 0 0.480461 -3.187788 0.834535 9 1 0 -0.133649 -1.925366 2.853706 10 6 0 1.241330 2.040581 1.045098 11 1 0 0.849252 2.630181 1.862205 12 1 0 1.672416 2.643401 0.255641 13 6 0 2.527668 0.430650 -1.065795 14 1 0 2.839326 1.464928 -1.079517 15 1 0 2.924427 -0.138760 -1.892731 16 1 0 1.678864 -2.077536 -1.051577 17 8 0 -1.674160 -0.623329 -1.981481 18 16 0 -2.031886 0.249255 -0.938048 19 8 0 -2.203995 1.630588 -0.739279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471991 0.000000 3 C 2.523704 1.487637 0.000000 4 C 2.832711 2.522962 1.473396 0.000000 5 C 2.437169 2.869631 2.467372 1.347357 0.000000 6 C 1.346207 2.466000 2.872013 2.439288 1.458770 7 H 1.089931 2.185832 3.493446 3.922358 3.441854 8 H 3.391937 3.955619 3.468497 2.133420 1.088244 9 H 2.134312 3.468483 3.958312 3.394155 2.184640 10 C 2.442433 1.342584 2.483962 3.767553 4.204617 11 H 2.704658 2.136685 3.485633 4.652411 4.865139 12 H 3.454005 2.141381 2.767104 4.201054 4.901243 13 C 3.769931 2.486343 1.343470 2.444569 3.671776 14 H 4.205038 2.771866 2.141371 3.454510 4.595304 15 H 4.653403 3.486088 2.136342 2.706350 4.042325 16 H 3.923540 3.494795 2.189065 1.091113 2.132431 17 O 4.699175 4.351038 3.918318 3.667391 4.011311 18 S 4.013340 3.794889 3.868628 3.922363 4.060966 19 O 4.310604 3.933029 4.344198 4.809627 5.027307 6 7 8 9 10 6 C 0.000000 7 H 2.130599 0.000000 8 H 2.184270 4.305713 0.000000 9 H 1.089072 2.496179 2.459247 0.000000 10 C 3.669235 2.644024 5.287637 4.570598 0.000000 11 H 4.039775 2.449043 5.919534 4.764680 1.081211 12 H 4.593952 3.726390 5.979853 5.557468 1.082806 13 C 4.208176 4.642052 4.571149 5.291116 2.949985 14 H 4.904858 4.901017 5.556582 5.983554 2.720103 15 H 4.868051 5.597287 4.765241 5.922200 4.026560 16 H 3.444557 5.013174 2.495245 4.308085 4.641807 17 O 4.559413 5.461034 4.375932 5.239037 4.975609 18 S 4.137369 4.560618 4.611637 4.765467 4.225596 19 O 4.817400 4.606539 5.735847 5.462663 3.901585 11 12 13 14 15 11 H 0.000000 12 H 1.805221 0.000000 13 C 4.028424 2.715496 0.000000 14 H 3.737906 2.129114 1.080301 0.000000 15 H 5.106166 3.731415 1.079569 1.800104 0.000000 16 H 5.598302 4.898583 2.647955 3.727802 2.453125 17 O 5.632660 5.184189 4.427720 5.054297 4.624898 18 S 4.670244 4.569320 4.564948 5.022607 5.062313 19 O 4.133911 4.128222 4.892351 5.057499 5.546328 16 17 18 19 16 H 0.000000 17 O 3.771235 0.000000 18 S 4.381383 1.406457 0.000000 19 O 5.378133 2.627534 1.406134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1815670 0.6735328 0.6331365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.8507277709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000542 -0.000042 0.000252 Rot= 1.000000 0.000017 -0.000007 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134522059701E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181513 0.000266109 0.000839634 2 6 0.000130121 0.000037959 -0.001476134 3 6 0.000317841 0.000338733 -0.000010030 4 6 0.000029295 -0.000464306 0.000617436 5 6 0.000569455 0.000166461 -0.000328093 6 6 -0.000097895 -0.000955429 -0.000130460 7 1 0.000055645 0.000029165 0.000220981 8 1 -0.000210326 -0.000194110 -0.000104485 9 1 0.000050483 0.000092379 -0.000196140 10 6 0.000720891 0.001255200 -0.000071266 11 1 0.000139707 -0.000003254 -0.000648973 12 1 -0.000621326 -0.000460826 0.000972471 13 6 -0.000429831 -0.000039433 0.000599294 14 1 -0.000066022 -0.000072438 0.000101315 15 1 0.000039699 -0.000187524 -0.000284696 16 1 -0.000267779 0.000151101 0.000156247 17 8 -0.000197164 0.000212810 0.000045410 18 16 0.000103916 -0.000161532 -0.000178433 19 8 -0.000085196 -0.000011063 -0.000124076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476134 RMS 0.000428763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt120 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 21.07293 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553645 -0.046261 2.112387 2 6 0 1.195755 0.699857 1.014888 3 6 0 1.737626 -0.098488 -0.116278 4 6 0 1.393299 -1.531692 -0.148703 5 6 0 0.739402 -2.132939 0.863093 6 6 0 0.334074 -1.373833 2.040860 7 1 0 0.256699 0.536455 2.984723 8 1 0 0.492155 -3.194406 0.840859 9 1 0 -0.145914 -1.923201 2.848379 10 6 0 1.257068 2.040769 1.053155 11 1 0 0.861127 2.632253 1.864725 12 1 0 1.699941 2.643667 0.274755 13 6 0 2.518948 0.432142 -1.071394 14 1 0 2.820351 1.469437 -1.092152 15 1 0 2.911531 -0.137074 -1.902238 16 1 0 1.702998 -2.084421 -1.036735 17 8 0 -1.683919 -0.619863 -1.988688 18 16 0 -2.037678 0.250471 -0.942453 19 8 0 -2.210495 1.631121 -0.741158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474280 0.000000 3 C 2.524180 1.486780 0.000000 4 C 2.832676 2.524437 1.474343 0.000000 5 C 2.439153 2.873332 2.468727 1.346407 0.000000 6 C 1.347508 2.468867 2.872231 2.437430 1.458652 7 H 1.090277 2.188328 3.494639 3.922684 3.443832 8 H 3.395789 3.961140 3.471602 2.134458 1.090109 9 H 2.134004 3.470188 3.958092 3.391895 2.183834 10 C 2.443863 1.342858 2.484940 3.771671 4.209981 11 H 2.707456 2.137370 3.485623 4.655700 4.870845 12 H 3.453491 2.140186 2.770152 4.207966 4.907621 13 C 3.771968 2.484971 1.343234 2.444399 3.672692 14 H 4.207656 2.769690 2.140797 3.454468 4.596787 15 H 4.656725 3.486254 2.137568 2.706451 4.043350 16 H 3.923274 3.495519 2.189148 1.090882 2.130779 17 O 4.706860 4.365278 3.935063 3.699493 4.036650 18 S 4.016846 3.806340 3.880369 3.946866 4.080786 19 O 4.312400 3.943791 4.355420 4.831327 5.044171 6 7 8 9 10 6 C 0.000000 7 H 2.132150 0.000000 8 H 2.186202 4.309399 0.000000 9 H 1.088246 2.496116 2.460331 0.000000 10 C 3.672463 2.644741 5.295018 4.572116 0.000000 11 H 4.044445 2.451958 5.927428 4.768005 1.079476 12 H 4.596198 3.723872 5.988516 5.557608 1.079598 13 C 4.209673 4.645507 4.573451 5.292801 2.948513 14 H 4.907293 4.905475 5.559538 5.986360 2.715257 15 H 4.870409 5.602158 4.767100 5.925081 4.026736 16 H 3.442452 5.013272 2.494708 4.305644 4.645824 17 O 4.569248 5.462407 4.401126 5.240360 4.998118 18 S 4.142914 4.557266 4.631138 4.761726 4.247702 19 O 4.821224 4.600818 5.752635 5.457149 3.925731 11 12 13 14 15 11 H 0.000000 12 H 1.797705 0.000000 13 C 4.026121 2.715462 0.000000 14 H 3.732804 2.121926 1.080396 0.000000 15 H 5.105227 3.733601 1.080940 1.801508 0.000000 16 H 5.601270 4.906611 2.645763 3.725782 2.449859 17 O 5.648213 5.217692 4.428571 5.045533 4.621550 18 S 4.685745 4.602041 4.562069 5.010862 5.056289 19 O 4.150632 4.165193 4.890219 5.045667 5.541640 16 17 18 19 16 H 0.000000 17 O 3.810820 0.000000 18 S 4.410586 1.406142 0.000000 19 O 5.404447 2.626889 1.405909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1800414 0.6700057 0.6297928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5858678053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000190 -0.000007 0.000116 Rot= 1.000000 0.000011 0.000008 0.000003 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) = -0.134652599788E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128169 -0.000473890 -0.000502735 2 6 -0.000271804 -0.000577027 0.000610653 3 6 0.000206367 -0.000418561 -0.000157927 4 6 0.000362124 0.000454520 -0.000332347 5 6 -0.000443833 -0.000477841 0.000319543 6 6 0.000184709 0.000825271 -0.000082518 7 1 0.000142804 -0.000135990 -0.000106310 8 1 0.000241166 0.000678376 0.000091602 9 1 0.000027005 -0.000139596 0.000184929 10 6 0.000205757 -0.000063152 0.000170433 11 1 -0.000158125 0.000108110 0.000366419 12 1 0.000058626 0.000212898 -0.000477910 13 6 -0.000157684 -0.000146367 -0.000263963 14 1 0.000001024 -0.000120344 0.000023633 15 1 -0.000058142 0.000129545 0.000371267 16 1 -0.000064588 0.000109137 0.000023242 17 8 -0.000110462 -0.000017891 -0.000168704 18 16 0.000087008 -0.000164427 -0.000015582 19 8 -0.000123783 0.000217229 -0.000053723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825271 RMS 0.000290659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt121 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27717 NET REACTION COORDINATE UP TO THIS POINT = 21.35011 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549896 -0.045769 2.111211 2 6 0 1.200614 0.698253 1.018918 3 6 0 1.739717 -0.099713 -0.114449 4 6 0 1.404172 -1.534119 -0.141855 5 6 0 0.750960 -2.134754 0.871809 6 6 0 0.335298 -1.373366 2.044059 7 1 0 0.246178 0.538262 2.979855 8 1 0 0.517400 -3.196341 0.857095 9 1 0 -0.149083 -1.922556 2.850536 10 6 0 1.274916 2.038879 1.063578 11 1 0 0.884853 2.629840 1.879828 12 1 0 1.723476 2.641294 0.286422 13 6 0 2.511914 0.432752 -1.076291 14 1 0 2.804816 1.472406 -1.104174 15 1 0 2.906563 -0.137947 -1.903581 16 1 0 1.720467 -2.089331 -1.026324 17 8 0 -1.693676 -0.616336 -1.998405 18 16 0 -2.043819 0.251540 -0.948370 19 8 0 -2.220240 1.631451 -0.743703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473127 0.000000 3 C 2.524311 1.487247 0.000000 4 C 2.832187 2.524344 1.473385 0.000000 5 C 2.437295 2.872239 2.468145 1.347206 0.000000 6 C 1.346505 2.468053 2.872933 2.438556 1.458307 7 H 1.089898 2.186736 3.494622 3.921835 3.441464 8 H 3.391160 3.957376 3.468006 2.132427 1.087075 9 H 2.134831 3.470611 3.959982 3.393802 2.184140 10 C 2.443142 1.343427 2.485431 3.773075 4.210763 11 H 2.706403 2.138200 3.486889 4.657838 4.871898 12 H 3.453614 2.141342 2.770213 4.209448 4.909084 13 C 3.773415 2.485940 1.343483 2.443121 3.672620 14 H 4.210489 2.771335 2.141389 3.453557 4.597221 15 H 4.656278 3.485756 2.136348 2.703729 4.041862 16 H 3.923074 3.496268 2.188714 1.091141 2.131881 17 O 4.716789 4.382841 3.950238 3.726360 4.064476 18 S 4.022038 3.820487 3.890238 3.965815 4.101005 19 O 4.317089 3.959789 4.367396 4.849682 5.061838 6 7 8 9 10 6 C 0.000000 7 H 2.130252 0.000000 8 H 2.182953 4.304292 0.000000 9 H 1.089330 2.495712 2.457750 0.000000 10 C 3.672553 2.642399 5.293770 4.573179 0.000000 11 H 4.044087 2.447992 5.926667 4.768187 1.080577 12 H 4.597154 3.722866 5.988177 5.559666 1.080778 13 C 4.211449 4.647258 4.570162 5.296069 2.947685 14 H 4.910021 4.909027 5.556621 5.990911 2.713049 15 H 4.870475 5.602040 4.762688 5.926502 4.025528 16 H 3.443626 5.012708 2.494015 4.307329 4.648476 17 O 4.585994 5.466187 4.438373 5.253971 5.023788 18 S 4.153932 4.556013 4.659123 4.769530 4.272766 19 O 4.830250 4.598170 5.776227 5.462528 3.955804 11 12 13 14 15 11 H 0.000000 12 H 1.800656 0.000000 13 C 4.026557 2.712246 0.000000 14 H 3.732316 2.114085 1.080486 0.000000 15 H 5.105109 3.730950 1.079747 1.800733 0.000000 16 H 5.604869 4.909392 2.643820 3.723955 2.446283 17 O 5.676897 5.244951 4.431463 5.039734 4.626018 18 S 4.715097 4.629055 4.561130 5.002405 5.056719 19 O 4.185845 4.199266 4.892931 5.040478 5.546187 16 17 18 19 16 H 0.000000 17 O 3.843310 0.000000 18 S 4.433465 1.406549 0.000000 19 O 5.427087 2.627564 1.406118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1793884 0.6656339 0.6262252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3196074388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000590 -0.000077 0.000399 Rot= 1.000000 0.000028 -0.000015 0.000003 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) = -0.134728392993E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118141 0.000286986 0.000335116 2 6 0.000084478 0.000403248 -0.000336929 3 6 0.000124514 0.000351951 -0.000158679 4 6 -0.000022806 -0.000317564 0.000408387 5 6 0.000618595 0.000601989 -0.000336816 6 6 -0.000290450 -0.000422211 0.000030658 7 1 -0.000048552 0.000108982 0.000127025 8 1 -0.000339048 -0.000804440 -0.000128626 9 1 0.000236660 0.000185505 -0.000177260 10 6 0.000147293 -0.000146262 0.000124569 11 1 0.000019649 -0.000131735 -0.000198285 12 1 -0.000129360 -0.000099254 0.000102253 13 6 -0.000265393 0.000092188 0.000404636 14 1 -0.000019983 -0.000157788 0.000075324 15 1 0.000040423 -0.000094494 -0.000234403 16 1 -0.000155522 0.000115006 0.000185592 17 8 -0.000216246 0.000285231 0.000150782 18 16 0.000181276 -0.000245491 -0.000258818 19 8 -0.000083668 -0.000011846 -0.000114526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804440 RMS 0.000260647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt122 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28198 NET REACTION COORDINATE UP TO THIS POINT = 21.63209 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552477 -0.044137 2.114853 2 6 0 1.208346 0.697796 1.024424 3 6 0 1.742267 -0.099765 -0.111768 4 6 0 1.413138 -1.536385 -0.133970 5 6 0 0.758223 -2.136414 0.877961 6 6 0 0.337413 -1.372621 2.047190 7 1 0 0.244304 0.541965 2.980184 8 1 0 0.519270 -3.200205 0.861306 9 1 0 -0.149589 -1.918995 2.852280 10 6 0 1.293561 2.036997 1.074991 11 1 0 0.906044 2.627188 1.892302 12 1 0 1.749115 2.638248 0.301809 13 6 0 2.504789 0.434414 -1.080228 14 1 0 2.792414 1.475116 -1.111554 15 1 0 2.894420 -0.134958 -1.912253 16 1 0 1.732458 -2.092652 -1.015969 17 8 0 -1.704562 -0.613285 -2.009186 18 16 0 -2.049968 0.251496 -0.955688 19 8 0 -2.231246 1.630191 -0.747451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472978 0.000000 3 C 2.525180 1.487316 0.000000 4 C 2.832798 2.524952 1.474007 0.000000 5 C 2.439232 2.873466 2.468977 1.346460 0.000000 6 C 1.347479 2.468036 2.873131 2.437512 1.458615 7 H 1.089626 2.186013 3.495122 3.922201 3.443423 8 H 3.396063 3.961798 3.472078 2.134917 1.090426 9 H 2.133491 3.468809 3.959077 3.392078 2.183878 10 C 2.441646 1.342862 2.485053 3.774248 4.212216 11 H 2.703797 2.137089 3.485948 4.658139 4.872642 12 H 3.451704 2.140084 2.769080 4.210742 4.910317 13 C 3.774794 2.485899 1.343391 2.443595 3.673439 14 H 4.211312 2.770542 2.140708 3.453580 4.597745 15 H 4.659456 3.487177 2.137859 2.705640 4.044065 16 H 3.923113 3.496355 2.188441 1.090560 2.130264 17 O 4.735594 4.405310 3.967938 3.753479 4.089113 18 S 4.035881 3.838832 3.900850 3.983069 4.117076 19 O 4.329581 3.979911 4.380143 4.866734 5.076042 6 7 8 9 10 6 C 0.000000 7 H 2.131850 0.000000 8 H 2.186197 4.309186 0.000000 9 H 1.088055 2.495563 2.460254 0.000000 10 C 3.672177 2.639284 5.298441 4.570701 0.000000 11 H 4.042994 2.443265 5.930519 4.764839 1.080042 12 H 4.596339 3.719214 5.992753 5.556837 1.080205 13 C 4.212320 4.648473 4.574090 5.296118 2.946237 14 H 4.910632 4.909782 5.560395 5.990605 2.709844 15 H 4.873119 5.605112 4.767568 5.928706 4.025391 16 H 3.442026 5.012489 2.494526 4.305299 4.649596 17 O 4.604393 5.479644 4.458397 5.268460 5.052216 18 S 4.165887 4.564991 4.670834 4.777351 4.300099 19 O 4.839928 4.605198 5.786723 5.466999 3.988866 11 12 13 14 15 11 H 0.000000 12 H 1.800155 0.000000 13 C 4.024944 2.708865 0.000000 14 H 3.729452 2.106880 1.080172 0.000000 15 H 5.104677 3.728869 1.080863 1.801074 0.000000 16 H 5.605166 4.911031 2.643234 3.723119 2.446639 17 O 5.704168 5.276462 4.436133 5.038845 4.624806 18 S 4.742674 4.659497 4.560129 4.997020 5.050875 19 O 4.219584 4.237972 4.895984 5.039225 5.544815 16 17 18 19 16 H 0.000000 17 O 3.871448 0.000000 18 S 4.450327 1.406062 0.000000 19 O 5.444503 2.627272 1.406067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1787024 0.6609637 0.6222180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.0215951340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000353 0.000012 0.000308 Rot= 1.000000 0.000000 -0.000036 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134800552283E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148183 -0.001057030 -0.000266539 2 6 0.000204392 -0.000338042 -0.000356917 3 6 0.000313632 -0.000247998 0.000174737 4 6 0.000091757 0.000347346 -0.000249634 5 6 -0.000629546 -0.000508205 0.000323026 6 6 0.000238009 0.000687348 -0.000090003 7 1 -0.000053582 -0.000037674 0.000284123 8 1 0.000359465 0.000815336 0.000102308 9 1 -0.000078591 -0.000229675 0.000216507 10 6 0.000136010 0.000383627 0.000044111 11 1 -0.000017375 0.000096183 0.000033228 12 1 -0.000025786 0.000168251 -0.000115974 13 6 -0.000258800 -0.000208290 -0.000139276 14 1 0.000046744 0.000013396 0.000021442 15 1 -0.000117127 0.000103774 0.000324035 16 1 0.000029396 -0.000012069 -0.000102532 17 8 -0.000095753 -0.000011435 -0.000176796 18 16 0.000092094 0.000032738 0.000071455 19 8 -0.000086756 0.000002418 -0.000097300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057030 RMS 0.000288172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt123 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28357 NET REACTION COORDINATE UP TO THIS POINT = 21.91567 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551684 -0.045321 2.116158 2 6 0 1.214220 0.697060 1.028665 3 6 0 1.743951 -0.100772 -0.108705 4 6 0 1.421879 -1.538613 -0.126842 5 6 0 0.768612 -2.138539 0.887195 6 6 0 0.340181 -1.373303 2.052197 7 1 0 0.238010 0.540721 2.980985 8 1 0 0.544657 -3.202123 0.877659 9 1 0 -0.151115 -1.920489 2.856053 10 6 0 1.310949 2.036115 1.084934 11 1 0 0.928978 2.626617 1.904993 12 1 0 1.771779 2.637919 0.314803 13 6 0 2.494924 0.435046 -1.085689 14 1 0 2.775467 1.477821 -1.124390 15 1 0 2.881277 -0.135413 -1.917402 16 1 0 1.747655 -2.097139 -1.005715 17 8 0 -1.714403 -0.608774 -2.020659 18 16 0 -2.054788 0.252677 -0.962107 19 8 0 -2.241961 1.629970 -0.751449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474017 0.000000 3 C 2.524796 1.486862 0.000000 4 C 2.831644 2.525183 1.473583 0.000000 5 C 2.437000 2.873883 2.468926 1.347197 0.000000 6 C 1.346239 2.469406 2.873918 2.438362 1.458208 7 H 1.090762 2.188375 3.496506 3.922214 3.441501 8 H 3.391066 3.959134 3.468371 2.132089 1.086949 9 H 2.134859 3.472038 3.961368 3.393788 2.183998 10 C 2.443826 1.343723 2.485669 3.776160 4.214376 11 H 2.706694 2.138342 3.486805 4.660519 4.875278 12 H 3.454460 2.141823 2.771382 4.214368 4.914115 13 C 3.776077 2.485828 1.343710 2.442569 3.673658 14 H 4.215012 2.771773 2.141868 3.453430 4.599130 15 H 4.658834 3.485886 2.136843 2.702761 4.042478 16 H 3.922550 3.497256 2.188635 1.091100 2.131513 17 O 4.750357 4.424976 3.984200 3.779869 4.118393 18 S 4.044529 3.853188 3.909429 3.999200 4.136353 19 O 4.339842 3.998039 4.392731 4.884033 5.094150 6 7 8 9 10 6 C 0.000000 7 H 2.129923 0.000000 8 H 2.183102 4.304287 0.000000 9 H 1.089480 2.494910 2.457789 0.000000 10 C 3.674523 2.642426 5.298047 4.574845 0.000000 11 H 4.045703 2.446663 5.931047 4.769411 1.080320 12 H 4.599773 3.722797 5.994057 5.561884 1.080571 13 C 4.214187 4.652167 4.570259 5.299754 2.945644 14 H 4.914289 4.916396 5.557570 5.996442 2.708803 15 H 4.873116 5.606979 4.762023 5.930242 4.024362 16 H 3.443218 5.013094 2.493049 4.306946 4.652452 17 O 4.625363 5.490874 4.497673 5.286471 5.078671 18 S 4.179200 4.570324 4.698669 4.788002 4.324259 19 O 4.852581 4.611701 5.811055 5.476446 4.020004 11 12 13 14 15 11 H 0.000000 12 H 1.799763 0.000000 13 C 4.024841 2.708683 0.000000 14 H 3.729130 2.103447 1.080547 0.000000 15 H 5.104017 3.728954 1.080019 1.800719 0.000000 16 H 5.608593 4.915803 2.641357 3.721669 2.442261 17 O 5.732884 5.305550 4.436458 5.031512 4.621148 18 S 4.770609 4.686416 4.555041 4.985847 5.042612 19 O 4.254979 4.273519 4.896696 5.033569 5.542887 16 17 18 19 16 H 0.000000 17 O 3.902715 0.000000 18 S 4.470134 1.406588 0.000000 19 O 5.465622 2.627011 1.405826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1779663 0.6565517 0.6185117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.7293381363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000507 -0.000085 0.000421 Rot= 1.000000 0.000022 -0.000044 -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) = -0.134849220305E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261786 0.001071654 0.000319524 2 6 -0.000083059 0.000353017 0.000375387 3 6 0.000184590 0.000216187 -0.000496237 4 6 0.000012896 -0.000158703 0.000422143 5 6 0.000661445 0.000710334 -0.000389713 6 6 -0.000346510 -0.000681685 -0.000041195 7 1 0.000104498 -0.000006742 -0.000267459 8 1 -0.000369786 -0.000870102 -0.000085384 9 1 0.000263271 0.000238834 -0.000205375 10 6 -0.000004480 -0.000540040 0.000131983 11 1 -0.000053155 -0.000114038 -0.000082423 12 1 -0.000057839 -0.000121954 0.000000306 13 6 -0.000388837 0.000021111 0.000313176 14 1 -0.000013384 -0.000191644 0.000120784 15 1 0.000047703 -0.000055728 -0.000076070 16 1 -0.000151931 0.000111253 0.000150455 17 8 -0.000209660 0.000274882 0.000197333 18 16 0.000267822 -0.000542091 -0.000350428 19 8 -0.000125371 0.000285454 -0.000036809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071654 RMS 0.000335619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt124 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28732 NET REACTION COORDINATE UP TO THIS POINT = 22.20298 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558004 -0.043307 2.121988 2 6 0 1.223028 0.696132 1.035858 3 6 0 1.744993 -0.100747 -0.106645 4 6 0 1.426396 -1.539527 -0.121002 5 6 0 0.773660 -2.138785 0.892961 6 6 0 0.344350 -1.372200 2.056772 7 1 0 0.242578 0.544440 2.983325 8 1 0 0.545003 -3.204106 0.883135 9 1 0 -0.146181 -1.916977 2.860936 10 6 0 1.328574 2.033617 1.096941 11 1 0 0.949728 2.623518 1.918508 12 1 0 1.794365 2.634040 0.329100 13 6 0 2.487525 0.436448 -1.088960 14 1 0 2.765600 1.479310 -1.128268 15 1 0 2.868864 -0.132626 -1.924523 16 1 0 1.751691 -2.098660 -0.999117 17 8 0 -1.724626 -0.606190 -2.032408 18 16 0 -2.059787 0.252181 -0.970396 19 8 0 -2.254053 1.628349 -0.755416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472652 0.000000 3 C 2.525678 1.487541 0.000000 4 C 2.832628 2.525441 1.473702 0.000000 5 C 2.438861 2.873866 2.469068 1.346586 0.000000 6 C 1.347538 2.468266 2.873807 2.437523 1.458224 7 H 1.089422 2.185617 3.495917 3.921886 3.442582 8 H 3.394934 3.961679 3.471380 2.134471 1.089628 9 H 2.133674 3.469003 3.960022 3.392259 2.183629 10 C 2.440924 1.343033 2.485464 3.776283 4.214080 11 H 2.703111 2.137424 3.486447 4.660231 4.874657 12 H 3.451264 2.140426 2.769724 4.213865 4.913211 13 C 3.776692 2.486210 1.343456 2.442829 3.673849 14 H 4.213788 2.770621 2.140545 3.452743 4.598239 15 H 4.660720 3.487044 2.137472 2.704215 4.043856 16 H 3.923094 3.497352 2.188198 1.090657 2.130284 17 O 4.773494 4.449603 4.000287 3.801781 4.141023 18 S 4.062386 3.872857 3.917522 4.010631 4.149366 19 O 4.356781 4.020917 4.404889 4.897307 5.106416 6 7 8 9 10 6 C 0.000000 7 H 2.131283 0.000000 8 H 2.184849 4.307419 0.000000 9 H 1.088156 2.494932 2.458889 0.000000 10 C 3.672813 2.637324 5.300324 4.570971 0.000000 11 H 4.043682 2.440587 5.932706 4.765007 1.080037 12 H 4.597538 3.717443 5.995983 5.557668 1.080301 13 C 4.214265 4.651339 4.573421 5.298745 2.944873 14 H 4.913048 4.913738 5.559783 5.993913 2.706262 15 H 4.874467 5.607386 4.766263 5.930854 4.024221 16 H 3.441919 5.012309 2.494189 4.305222 4.652763 17 O 4.646378 5.509213 4.516722 5.306079 5.107195 18 S 4.193117 4.584562 4.708124 4.800650 4.350677 19 O 4.864503 4.624522 5.819981 5.485477 4.053477 11 12 13 14 15 11 H 0.000000 12 H 1.799927 0.000000 13 C 4.024047 2.705693 0.000000 14 H 3.726854 2.097765 1.080015 0.000000 15 H 5.103754 3.726635 1.080477 1.800840 0.000000 16 H 5.608444 4.915733 2.641268 3.721097 2.443306 17 O 5.761330 5.334709 4.440654 5.032784 4.619097 18 S 4.798561 4.713431 4.552588 4.981478 5.034882 19 O 4.290040 4.310136 4.900453 5.035687 5.541852 16 17 18 19 16 H 0.000000 17 O 3.921727 0.000000 18 S 4.478241 1.406060 0.000000 19 O 5.476858 2.627578 1.406341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1778034 0.6519530 0.6146569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4544400990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000364 0.000024 0.000394 Rot= 1.000000 0.000001 -0.000055 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) = -0.134955039756E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246686 -0.001252897 -0.000197188 2 6 0.000221538 -0.000160253 -0.000619329 3 6 0.000258893 -0.000046001 0.000313374 4 6 0.000025082 0.000162021 -0.000165316 5 6 -0.000315385 -0.000316581 0.000187234 6 6 0.000297670 0.000831657 0.000096899 7 1 -0.000059025 0.000054400 0.000408535 8 1 0.000170687 0.000413553 -0.000017205 9 1 -0.000146302 -0.000173835 0.000158910 10 6 0.000153265 0.000347272 -0.000031845 11 1 -0.000011944 0.000050519 0.000047502 12 1 -0.000030466 0.000112238 -0.000095440 13 6 -0.000291985 -0.000179721 0.000033687 14 1 0.000068008 0.000112726 -0.000015579 15 1 -0.000051573 0.000034450 0.000136923 16 1 0.000003821 -0.000005056 -0.000068568 17 8 -0.000091045 0.000020848 -0.000153641 18 16 0.000079579 0.000292408 0.000136917 19 8 -0.000034131 -0.000297747 -0.000155870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252897 RMS 0.000278396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt125 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28195 NET REACTION COORDINATE UP TO THIS POINT = 22.48493 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561958 -0.044875 2.126807 2 6 0 1.230228 0.695702 1.041548 3 6 0 1.745863 -0.100940 -0.103043 4 6 0 1.431629 -1.540604 -0.114615 5 6 0 0.780884 -2.140077 0.900941 6 6 0 0.349526 -1.372634 2.063488 7 1 0 0.245518 0.542843 2.989925 8 1 0 0.558737 -3.205499 0.893291 9 1 0 -0.145395 -1.918126 2.865823 10 6 0 1.345842 2.032544 1.107406 11 1 0 0.975064 2.621497 1.934036 12 1 0 1.814777 2.632769 0.341178 13 6 0 2.476668 0.437692 -1.093770 14 1 0 2.749940 1.482072 -1.139365 15 1 0 2.852073 -0.131651 -1.931594 16 1 0 1.760082 -2.100790 -0.991241 17 8 0 -1.735007 -0.602077 -2.045196 18 16 0 -2.063637 0.252809 -0.977532 19 8 0 -2.265504 1.626961 -0.761465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474051 0.000000 3 C 2.525274 1.486811 0.000000 4 C 2.831521 2.525538 1.473605 0.000000 5 C 2.437324 2.874600 2.469261 1.346919 0.000000 6 C 1.346136 2.469415 2.874165 2.437887 1.458271 7 H 1.091109 2.188423 3.497420 3.922471 3.442169 8 H 3.392804 3.961345 3.469905 2.133000 1.088362 9 H 2.134376 3.471659 3.961463 3.393013 2.183579 10 C 2.443219 1.343447 2.485349 3.777312 4.215753 11 H 2.705061 2.137833 3.486471 4.661385 4.876226 12 H 3.453665 2.141131 2.770423 4.215637 4.915519 13 C 3.777711 2.485913 1.343778 2.442234 3.674160 14 H 4.217430 2.772054 2.141975 3.453205 4.599999 15 H 4.660770 3.486325 2.137344 2.702632 4.043124 16 H 3.922310 3.497620 2.188264 1.090945 2.130898 17 O 4.795012 4.472677 4.017406 3.825645 4.168318 18 S 4.076676 3.888751 3.924559 4.022169 4.164837 19 O 4.373979 4.042059 4.417038 4.911281 5.121977 6 7 8 9 10 6 C 0.000000 7 H 2.130294 0.000000 8 H 2.184611 4.306280 0.000000 9 H 1.089151 2.494911 2.458458 0.000000 10 C 3.674503 2.640795 5.301177 4.574233 0.000000 11 H 4.044890 2.442938 5.933832 4.767791 1.080582 12 H 4.599626 3.721051 5.997319 5.561182 1.080405 13 C 4.215483 4.654638 4.571620 5.301271 2.944062 14 H 4.916259 4.919890 5.559351 5.998820 2.706011 15 H 4.874778 5.609850 4.763182 5.932243 4.023431 16 H 3.442564 5.013220 2.493004 4.305944 4.654070 17 O 4.671223 5.530440 4.546842 5.327003 5.135344 18 S 4.208708 4.599677 4.726174 4.812898 4.374811 19 O 4.880196 4.642572 5.836714 5.497247 4.086440 11 12 13 14 15 11 H 0.000000 12 H 1.800677 0.000000 13 C 4.023857 2.704725 0.000000 14 H 3.727501 2.095386 1.080502 0.000000 15 H 5.103536 3.726056 1.080291 1.800600 0.000000 16 H 5.610124 4.917815 2.639678 3.720034 2.440126 17 O 5.793980 5.362833 4.441231 5.027818 4.612538 18 S 4.829245 4.737647 4.545554 4.970694 5.022175 19 O 4.330832 4.344670 4.900304 5.031747 5.536380 16 17 18 19 16 H 0.000000 17 O 3.946214 0.000000 18 S 4.490038 1.406675 0.000000 19 O 5.491290 2.626405 1.405606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1774713 0.6474837 0.6108595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.1602717185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000407 -0.000056 0.000428 Rot= 1.000000 -0.000003 -0.000071 0.000025 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) = -0.135026308894E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268457 0.001213164 0.000316752 2 6 -0.000151686 -0.000056615 0.000374635 3 6 0.000272988 0.000121196 -0.000510757 4 6 0.000087525 -0.000053468 0.000181157 5 6 0.000261992 0.000191206 -0.000203680 6 6 -0.000391392 -0.000837221 -0.000145047 7 1 0.000155968 -0.000142763 -0.000368665 8 1 -0.000120270 -0.000179064 0.000022667 9 1 0.000200558 0.000140437 -0.000048120 10 6 0.000083865 -0.000181762 0.000382935 11 1 -0.000037784 -0.000082227 -0.000253304 12 1 -0.000090927 0.000020387 -0.000032869 13 6 -0.000369462 -0.000054762 0.000214491 14 1 -0.000030411 -0.000151020 0.000118167 15 1 0.000014888 -0.000021785 0.000065015 16 1 -0.000127380 0.000061813 0.000047215 17 8 -0.000203424 0.000272623 0.000261598 18 16 0.000340606 -0.000782998 -0.000455750 19 8 -0.000164111 0.000522857 0.000033560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213164 RMS 0.000309429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt126 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28987 NET REACTION COORDINATE UP TO THIS POINT = 22.77480 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570165 -0.043437 2.133851 2 6 0 1.239294 0.694550 1.049170 3 6 0 1.745626 -0.101035 -0.101291 4 6 0 1.432950 -1.541149 -0.110209 5 6 0 0.784876 -2.139941 0.907389 6 6 0 0.354904 -1.372117 2.069787 7 1 0 0.254218 0.544814 2.994575 8 1 0 0.562764 -3.205546 0.902241 9 1 0 -0.136641 -1.915648 2.874548 10 6 0 1.362992 2.030152 1.119555 11 1 0 0.994025 2.619746 1.945266 12 1 0 1.834997 2.630292 0.354949 13 6 0 2.467481 0.439174 -1.097345 14 1 0 2.738994 1.483613 -1.142573 15 1 0 2.837065 -0.128691 -1.938842 16 1 0 1.758420 -2.101944 -0.987415 17 8 0 -1.743876 -0.599382 -2.057279 18 16 0 -2.066993 0.252419 -0.986553 19 8 0 -2.278783 1.625285 -0.765532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472715 0.000000 3 C 2.526041 1.487578 0.000000 4 C 2.832551 2.525868 1.473694 0.000000 5 C 2.438368 2.874184 2.469334 1.346869 0.000000 6 C 1.347528 2.468788 2.874601 2.437854 1.457943 7 H 1.089361 2.185726 3.496542 3.921777 3.441780 8 H 3.393502 3.961064 3.470479 2.133658 1.088520 9 H 2.133865 3.469630 3.961233 3.393028 2.183854 10 C 2.440725 1.343164 2.485726 3.777751 4.215318 11 H 2.703287 2.137645 3.486538 4.661618 4.876018 12 H 3.451538 2.141005 2.770612 4.216507 4.915594 13 C 3.778008 2.486199 1.343512 2.442616 3.674500 14 H 4.215525 2.770461 2.140597 3.452638 4.599028 15 H 4.661859 3.486948 2.137427 2.703789 4.044457 16 H 3.923226 3.498221 2.188382 1.090831 2.130613 17 O 4.819692 4.497063 4.031235 3.843205 4.190127 18 S 4.096225 3.907836 3.929972 4.029202 4.176549 19 O 4.394037 4.066482 4.429138 4.922674 5.134355 6 7 8 9 10 6 C 0.000000 7 H 2.130726 0.000000 8 H 2.183537 4.305608 0.000000 9 H 1.088432 2.494203 2.458252 0.000000 10 C 3.673501 2.636534 5.300955 4.571459 0.000000 11 H 4.044619 2.440022 5.933626 4.765686 1.079609 12 H 4.598980 3.716949 5.997926 5.558894 1.080546 13 C 4.215979 4.653333 4.572775 5.301186 2.943765 14 H 4.915112 4.916446 5.559267 5.996791 2.703573 15 H 4.876097 5.609216 4.765630 5.933369 4.023342 16 H 3.442236 5.012404 2.493658 4.305894 4.655095 17 O 4.694109 5.551828 4.568526 5.351511 5.163270 18 S 4.224443 4.617673 4.737160 4.830619 4.400094 19 O 4.894871 4.660678 5.847460 5.511548 4.120680 11 12 13 14 15 11 H 0.000000 12 H 1.799015 0.000000 13 C 4.022866 2.703737 0.000000 14 H 3.724307 2.091567 1.080101 0.000000 15 H 5.102646 3.725265 1.080361 1.800885 0.000000 16 H 5.610640 4.919539 2.640480 3.720460 2.441806 17 O 5.820588 5.390544 4.442476 5.027094 4.606581 18 S 4.854857 4.762293 4.539670 4.963637 5.010178 19 O 4.364476 4.380491 4.903466 5.033917 5.533985 16 17 18 19 16 H 0.000000 17 O 3.958329 0.000000 18 S 4.491860 1.405853 0.000000 19 O 5.499134 2.627524 1.406580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1774507 0.6430965 0.6071900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8951852877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000342 0.000047 0.000448 Rot= 1.000000 0.000011 -0.000078 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) = -0.135109545983E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223401 -0.001215363 -0.000175893 2 6 0.000130837 -0.000086536 -0.000592608 3 6 0.000177303 -0.000032273 0.000282362 4 6 -0.000064061 0.000105057 0.000054651 5 6 0.000084914 0.000094888 -0.000093475 6 6 0.000302904 0.000916004 0.000213699 7 1 -0.000061674 0.000133934 0.000432723 8 1 -0.000037219 -0.000145939 -0.000089864 9 1 -0.000124397 -0.000105958 0.000029259 10 6 0.000176264 0.000282207 -0.000314801 11 1 -0.000042132 0.000073046 0.000273303 12 1 -0.000041949 -0.000024153 -0.000055014 13 6 -0.000265111 -0.000152255 0.000109087 14 1 0.000055117 0.000086791 -0.000034145 15 1 -0.000028088 0.000015449 0.000083156 16 1 -0.000028657 0.000045131 0.000023546 17 8 -0.000030762 -0.000100342 -0.000298176 18 16 0.000003484 0.000656322 0.000348938 19 8 0.000016628 -0.000546010 -0.000196749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215363 RMS 0.000288609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt127 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28790 NET REACTION COORDINATE UP TO THIS POINT = 23.06270 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577167 -0.044957 2.141102 2 6 0 1.246422 0.694546 1.055664 3 6 0 1.744674 -0.100401 -0.097817 4 6 0 1.434573 -1.540800 -0.105063 5 6 0 0.789071 -2.140325 0.913389 6 6 0 0.361292 -1.372119 2.076942 7 1 0 0.264043 0.543100 3.005587 8 1 0 0.566793 -3.206733 0.907157 9 1 0 -0.133873 -1.916846 2.879397 10 6 0 1.379984 2.029274 1.130332 11 1 0 1.024326 2.615916 1.966316 12 1 0 1.852695 2.628211 0.365769 13 6 0 2.455461 0.440738 -1.101589 14 1 0 2.723682 1.486099 -1.152623 15 1 0 2.818186 -0.127487 -1.945729 16 1 0 1.760250 -2.101367 -0.982269 17 8 0 -1.753699 -0.596438 -2.070328 18 16 0 -2.068966 0.252445 -0.993280 19 8 0 -2.289824 1.622830 -0.773161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.525649 1.486847 0.000000 4 C 2.831598 2.525759 1.473419 0.000000 5 C 2.437775 2.875049 2.469212 1.346606 0.000000 6 C 1.346134 2.469326 2.874123 2.437525 1.458420 7 H 1.091418 2.188654 3.498211 3.922872 3.442923 8 H 3.394047 3.962819 3.470832 2.133768 1.089345 9 H 2.134157 3.471396 3.961340 3.392408 2.183336 10 C 2.443073 1.343470 2.485329 3.778175 4.216847 11 H 2.703839 2.137820 3.486821 4.662317 4.877072 12 H 3.453202 2.140695 2.769819 4.216296 4.916311 13 C 3.778748 2.485947 1.343729 2.441673 3.674082 14 H 4.219038 2.772252 2.141975 3.452724 4.600226 15 H 4.661670 3.486336 2.137274 2.701830 4.042695 16 H 3.922238 3.497759 2.187776 1.090776 2.130311 17 O 4.844916 4.520972 4.046661 3.862533 4.213292 18 S 4.112763 3.922425 3.933218 4.034779 4.186778 19 O 4.415210 4.087952 4.438782 4.932144 5.146395 6 7 8 9 10 6 C 0.000000 7 H 2.130705 0.000000 8 H 2.185506 4.307704 0.000000 9 H 1.088968 2.495114 2.458551 0.000000 10 C 3.674680 2.640193 5.303476 4.574151 0.000000 11 H 4.044289 2.440222 5.935857 4.766663 1.081439 12 H 4.599459 3.720234 5.999434 5.560784 1.080156 13 C 4.216047 4.656360 4.572327 5.301991 2.943055 14 H 4.917355 4.922376 5.560354 6.000237 2.704154 15 H 4.875173 5.611494 4.763348 5.932815 4.022710 16 H 3.442042 5.013465 2.493211 4.305138 4.655092 17 O 4.719609 5.579852 4.589525 5.372810 5.192162 18 S 4.239295 4.638788 4.746030 4.842317 4.422906 19 O 4.911335 4.686896 5.857338 5.524365 4.154031 11 12 13 14 15 11 H 0.000000 12 H 1.802247 0.000000 13 C 4.023878 2.702130 0.000000 14 H 3.727208 2.090108 1.080430 0.000000 15 H 5.103753 3.724120 1.080287 1.800447 0.000000 16 H 5.611461 4.918807 2.638154 3.718486 2.437968 17 O 5.859278 5.416549 4.441983 5.022558 4.597561 18 S 4.890160 4.782332 4.529638 4.951441 4.993571 19 O 4.412998 4.412303 4.901320 5.029705 5.525423 16 17 18 19 16 H 0.000000 17 O 3.974484 0.000000 18 S 4.494824 1.407134 0.000000 19 O 5.506039 2.625875 1.405413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1775843 0.6391376 0.6037630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.6334465368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000332 -0.000046 0.000453 Rot= 1.000000 -0.000030 -0.000092 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135157673614E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313873 0.001228670 0.000304793 2 6 -0.000169404 -0.000094738 0.000380909 3 6 0.000211291 0.000200126 -0.000417020 4 6 0.000121462 -0.000055625 -0.000061769 5 6 -0.000132118 -0.000185233 0.000118800 6 6 -0.000372686 -0.000898784 -0.000194579 7 1 0.000170752 -0.000253429 -0.000497079 8 1 0.000062672 0.000296579 0.000065303 9 1 0.000158401 0.000094577 0.000040237 10 6 0.000103854 -0.000145091 0.000900132 11 1 0.000025029 -0.000195975 -0.000698975 12 1 -0.000125525 0.000167475 -0.000057992 13 6 -0.000294703 -0.000031330 0.000145707 14 1 -0.000029774 -0.000100711 0.000111584 15 1 0.000028745 -0.000026717 0.000047786 16 1 -0.000073402 -0.000008896 -0.000051191 17 8 -0.000266152 0.000474014 0.000579233 18 16 0.000474520 -0.001225641 -0.000815596 19 8 -0.000206834 0.000760728 0.000099717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228670 RMS 0.000395215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt128 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28863 NET REACTION COORDINATE UP TO THIS POINT = 23.35133 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585693 -0.044230 2.148707 2 6 0 1.254543 0.693390 1.063464 3 6 0 1.741656 -0.099737 -0.097155 4 6 0 1.432202 -1.540869 -0.102391 5 6 0 0.791252 -2.140104 0.919809 6 6 0 0.367228 -1.372252 2.084478 7 1 0 0.274799 0.543201 3.011720 8 1 0 0.572154 -3.205691 0.916828 9 1 0 -0.121513 -1.915510 2.891198 10 6 0 1.396600 2.026765 1.143485 11 1 0 1.040431 2.614859 1.974809 12 1 0 1.871364 2.627392 0.380471 13 6 0 2.442078 0.443381 -1.107051 14 1 0 2.708916 1.488837 -1.157247 15 1 0 2.796452 -0.122769 -1.956557 16 1 0 1.753353 -2.102025 -0.981116 17 8 0 -1.759385 -0.594992 -2.079846 18 16 0 -2.069464 0.252074 -1.002387 19 8 0 -2.301356 1.621368 -0.778040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472819 0.000000 3 C 2.526506 1.487739 0.000000 4 C 2.832658 2.526399 1.473992 0.000000 5 C 2.438264 2.874710 2.469935 1.347142 0.000000 6 C 1.347403 2.469144 2.875391 2.438237 1.458029 7 H 1.089276 2.185899 3.497162 3.921813 3.441358 8 H 3.393015 3.961059 3.470281 2.133102 1.087883 9 H 2.133805 3.469942 3.962157 3.393517 2.184023 10 C 2.440710 1.343307 2.486013 3.779086 4.216548 11 H 2.703291 2.137390 3.486227 4.662437 4.876965 12 H 3.452126 2.141801 2.771674 4.219054 4.917981 13 C 3.779404 2.486741 1.343673 2.442630 3.675293 14 H 4.217548 2.771191 2.140784 3.452802 4.600088 15 H 4.663348 3.487711 2.137873 2.703723 4.045237 16 H 3.923486 3.499066 2.188763 1.090959 2.130869 17 O 4.866558 4.541375 4.053841 3.871852 4.229781 18 S 4.131228 3.938466 3.932919 4.035629 4.195360 19 O 4.435664 4.110559 4.446544 4.939201 5.157091 6 7 8 9 10 6 C 0.000000 7 H 2.130089 0.000000 8 H 2.183324 4.304787 0.000000 9 H 1.088482 2.493361 2.458430 0.000000 10 C 3.674016 2.636229 5.301857 4.571729 0.000000 11 H 4.045032 2.439906 5.934426 4.765934 1.078800 12 H 4.600349 3.717034 6.000040 5.559970 1.080899 13 C 4.217510 4.655248 4.572574 5.303052 2.943644 14 H 4.917125 4.919293 5.559329 5.999235 2.702760 15 H 4.877736 5.611241 4.765318 5.935416 4.023722 16 H 3.442642 5.012593 2.493091 4.306358 4.657050 17 O 4.740064 5.599771 4.607806 5.397932 5.217635 18 S 4.254954 4.657615 4.755804 4.863428 4.446110 19 O 4.927181 4.707579 5.867720 5.542971 4.187062 11 12 13 14 15 11 H 0.000000 12 H 1.797921 0.000000 13 C 4.022163 2.703394 0.000000 14 H 3.723110 2.088630 1.080139 0.000000 15 H 5.102338 3.725704 1.080633 1.801064 0.000000 16 H 5.612018 4.922929 2.639943 3.720002 2.440696 17 O 5.880675 5.442357 4.435859 5.015899 4.581904 18 S 4.910997 4.804639 4.516809 4.938267 4.972734 19 O 4.442156 4.445878 4.898578 5.026349 5.515302 16 17 18 19 16 H 0.000000 17 O 3.977146 0.000000 18 S 4.489562 1.405200 0.000000 19 O 5.508681 2.626915 1.406794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776800 0.6358014 0.6009066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.4267717532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000199 0.000084 0.000410 Rot= 1.000000 0.000006 -0.000108 0.000028 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) = -0.135234084505E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083491 -0.001097117 -0.000192058 2 6 0.000179919 -0.000022334 -0.000662506 3 6 0.000158176 -0.000162549 0.000204938 4 6 -0.000173643 0.000204800 0.000277463 5 6 0.000364392 0.000538737 -0.000291542 6 6 0.000371583 0.000728055 0.000085418 7 1 -0.000096394 0.000229864 0.000444449 8 1 -0.000157275 -0.000447866 -0.000075853 9 1 -0.000167681 -0.000093981 -0.000019872 10 6 0.000190947 0.000111709 -0.000783622 11 1 -0.000117259 0.000224002 0.000649175 12 1 -0.000057653 -0.000214779 0.000025994 13 6 -0.000386203 -0.000232312 0.000168321 14 1 0.000057826 0.000062094 -0.000023077 15 1 -0.000044600 0.000067512 0.000223568 16 1 -0.000049255 0.000097267 0.000095445 17 8 0.000134194 -0.000529349 -0.000799985 18 16 -0.000188484 0.001284964 0.000883835 19 8 0.000064902 -0.000748714 -0.000210088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284964 RMS 0.000401827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt129 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28469 NET REACTION COORDINATE UP TO THIS POINT = 23.63603 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595209 -0.045664 2.157564 2 6 0 1.260732 0.693603 1.069869 3 6 0 1.737710 -0.098611 -0.094553 4 6 0 1.428838 -1.538971 -0.099434 5 6 0 0.792380 -2.139277 0.924131 6 6 0 0.374436 -1.372250 2.091858 7 1 0 0.290661 0.541602 3.025473 8 1 0 0.570116 -3.205935 0.919862 9 1 0 -0.115627 -1.917109 2.897228 10 6 0 1.412083 2.025867 1.153861 11 1 0 1.073717 2.610074 1.999762 12 1 0 1.885758 2.624401 0.390148 13 6 0 2.428210 0.446005 -1.110338 14 1 0 2.692557 1.492139 -1.164111 15 1 0 2.775669 -0.119351 -1.962505 16 1 0 1.746646 -2.099033 -0.979856 17 8 0 -1.767492 -0.594089 -2.092722 18 16 0 -2.068781 0.251549 -1.007992 19 8 0 -2.309860 1.618342 -0.786568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473946 0.000000 3 C 2.525894 1.486939 0.000000 4 C 2.831774 2.525849 1.473113 0.000000 5 C 2.437919 2.875031 2.468944 1.346526 0.000000 6 C 1.346435 2.469359 2.874207 2.437483 1.458285 7 H 1.091283 2.188271 3.498340 3.922917 3.443033 8 H 3.394090 3.963060 3.470990 2.134277 1.089577 9 H 2.134174 3.471228 3.961381 3.392395 2.183334 10 C 2.442528 1.343462 2.485553 3.778770 4.217254 11 H 2.703112 2.138349 3.487694 4.663401 4.877752 12 H 3.452321 2.140248 2.769774 4.216887 4.916630 13 C 3.778997 2.485480 1.343584 2.441475 3.674056 14 H 4.218676 2.771001 2.141535 3.452267 4.599849 15 H 4.662060 3.485860 2.137063 2.701909 4.043045 16 H 3.922440 3.498042 2.187586 1.090786 2.130120 17 O 4.893675 4.564019 4.065048 3.883623 4.247582 18 S 4.148002 3.949503 3.930185 4.032961 4.199451 19 O 4.458279 4.129240 4.450801 4.941522 5.164309 6 7 8 9 10 6 C 0.000000 7 H 2.131076 0.000000 8 H 2.185009 4.307636 0.000000 9 H 1.088877 2.495351 2.457904 0.000000 10 C 3.674745 2.638856 5.304283 4.573870 0.000000 11 H 4.044302 2.437998 5.936814 4.766064 1.082284 12 H 4.599254 3.718511 6.000361 5.560243 1.079754 13 C 4.216409 4.656521 4.572843 5.302452 2.941951 14 H 4.917290 4.921914 5.560539 6.000279 2.701384 15 H 4.875812 5.611778 4.764400 5.933678 4.021575 16 H 3.441889 5.013532 2.493669 4.304990 4.656123 17 O 4.764882 5.632203 4.621885 5.420207 5.245395 18 S 4.267916 4.681873 4.757583 4.875309 4.465224 19 O 4.943118 4.738537 5.871951 5.557376 4.217132 11 12 13 14 15 11 H 0.000000 12 H 1.802907 0.000000 13 C 4.023751 2.700209 0.000000 14 H 3.725656 2.085345 1.080355 0.000000 15 H 5.103524 3.722244 1.080066 1.800344 0.000000 16 H 5.613078 4.920071 2.637948 3.718227 2.437956 17 O 5.923475 5.465305 4.432921 5.010659 4.569753 18 S 4.948183 4.819088 4.502357 4.922781 4.951500 19 O 4.493969 4.472139 4.891678 5.018231 5.501364 16 17 18 19 16 H 0.000000 17 O 3.981519 0.000000 18 S 4.481463 1.408019 0.000000 19 O 5.505586 2.625843 1.405444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1784582 0.6329010 0.5982650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2369485490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000238 0.000004 0.000511 Rot= 1.000000 -0.000054 -0.000110 0.000061 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) = -0.135286023218E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275263 0.000783926 0.000244172 2 6 -0.000164997 -0.000109012 0.000394317 3 6 0.000110959 0.000339792 -0.000205691 4 6 0.000067955 -0.000203671 -0.000153997 5 6 -0.000251415 -0.000358255 0.000223602 6 6 -0.000192119 -0.000467638 -0.000035629 7 1 0.000097174 -0.000268828 -0.000441589 8 1 0.000114338 0.000384231 -0.000012474 9 1 0.000067187 0.000077498 0.000027770 10 6 0.000098563 -0.000029390 0.001356448 11 1 0.000074924 -0.000396284 -0.001080057 12 1 -0.000106230 0.000326257 -0.000184013 13 6 -0.000296527 0.000057098 0.000008974 14 1 0.000035040 -0.000040495 0.000079910 15 1 0.000096726 -0.000086838 -0.000042537 16 1 -0.000043315 -0.000015993 -0.000059192 17 8 -0.000405383 0.000941482 0.001199940 18 16 0.000634673 -0.001723098 -0.001424811 19 8 -0.000212816 0.000789220 0.000104856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723098 RMS 0.000498411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt130 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28338 NET REACTION COORDINATE UP TO THIS POINT = 23.91940 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604608 -0.046073 2.166113 2 6 0 1.267856 0.692773 1.078020 3 6 0 1.732553 -0.096659 -0.094205 4 6 0 1.423384 -1.537971 -0.098129 5 6 0 0.792284 -2.138884 0.929076 6 6 0 0.380832 -1.372687 2.099630 7 1 0 0.304041 0.539446 3.034758 8 1 0 0.571809 -3.204503 0.925250 9 1 0 -0.104563 -1.916890 2.907932 10 6 0 1.427287 2.023638 1.167128 11 1 0 1.089524 2.608231 2.008324 12 1 0 1.900649 2.624635 0.403350 13 6 0 2.411840 0.449426 -1.117176 14 1 0 2.676030 1.495395 -1.171496 15 1 0 2.749410 -0.114868 -1.974846 16 1 0 1.735774 -2.097512 -0.981030 17 8 0 -1.770342 -0.594254 -2.098471 18 16 0 -2.067301 0.251041 -1.016923 19 8 0 -2.318456 1.616924 -0.792755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473003 0.000000 3 C 2.526629 1.487702 0.000000 4 C 2.832481 2.526606 1.474104 0.000000 5 C 2.438306 2.875175 2.470201 1.347047 0.000000 6 C 1.346997 2.469134 2.875466 2.438110 1.458268 7 H 1.089825 2.186612 3.497954 3.922190 3.441762 8 H 3.393597 3.961891 3.470636 2.133030 1.088195 9 H 2.133817 3.470224 3.962457 3.393318 2.183915 10 C 2.440998 1.343339 2.485921 3.779676 4.217402 11 H 2.702844 2.136877 3.485762 4.662574 4.877317 12 H 3.452497 2.141891 2.771508 4.219782 4.918941 13 C 3.780423 2.487329 1.343916 2.442386 3.675522 14 H 4.219780 2.772630 2.141341 3.452905 4.600966 15 H 4.663952 3.488163 2.138023 2.702893 4.044718 16 H 3.923321 3.499190 2.188580 1.090957 2.130820 17 O 4.911981 4.580085 4.066319 3.884824 4.256638 18 S 4.166425 3.963230 3.925709 4.028602 4.204269 19 O 4.479370 4.149155 4.453651 4.943404 5.171798 6 7 8 9 10 6 C 0.000000 7 H 2.129933 0.000000 8 H 2.184306 4.305680 0.000000 9 H 1.088631 2.493317 2.458954 0.000000 10 C 3.674187 2.636768 5.303188 4.572168 0.000000 11 H 4.044538 2.439348 5.935398 4.765696 1.078630 12 H 4.600630 3.717725 6.001421 5.560509 1.081030 13 C 4.218167 4.657197 4.572573 5.304077 2.943728 14 H 4.918749 4.922676 5.559959 6.001427 2.703250 15 H 4.877871 5.612850 4.764279 5.935821 4.024080 16 H 3.442631 5.012980 2.492820 4.306216 4.657641 17 O 4.780957 5.651405 4.630546 5.439509 5.267098 18 S 4.282844 4.703463 4.762114 4.894564 4.486015 19 O 4.958812 4.763224 5.878038 5.575325 4.247016 11 12 13 14 15 11 H 0.000000 12 H 1.798370 0.000000 13 C 4.022152 2.702749 0.000000 14 H 3.723796 2.087232 1.080184 0.000000 15 H 5.102561 3.725734 1.080731 1.801029 0.000000 16 H 5.612298 4.923654 2.638654 3.718782 2.438443 17 O 5.941422 5.486030 4.420730 4.999614 4.546785 18 S 4.967294 4.836916 4.484653 4.906272 4.924654 19 O 4.521399 4.499666 4.883032 5.010300 5.484497 16 17 18 19 16 H 0.000000 17 O 3.975085 0.000000 18 S 4.469941 1.404441 0.000000 19 O 5.501751 2.625763 1.406758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1789224 0.6306229 0.5961769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0991686283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000020 0.000084 0.000305 Rot= 1.000000 -0.000015 -0.000125 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135404983573E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052953 -0.000528875 -0.000013237 2 6 0.000257821 -0.000082119 -0.000601500 3 6 0.000232582 -0.000142240 -0.000050973 4 6 -0.000111728 0.000306101 0.000199263 5 6 0.000273842 0.000524319 -0.000209023 6 6 0.000160924 0.000112434 -0.000086450 7 1 -0.000062654 0.000144625 0.000190881 8 1 -0.000115927 -0.000280664 0.000018470 9 1 -0.000081567 -0.000046810 -0.000008976 10 6 0.000257033 0.000018171 -0.000802117 11 1 -0.000168929 0.000331647 0.000657666 12 1 -0.000111775 -0.000238735 0.000090994 13 6 -0.000558175 -0.000296288 0.000345155 14 1 0.000048902 0.000018482 0.000031242 15 1 -0.000033523 0.000084523 0.000265474 16 1 -0.000059378 0.000068674 0.000086617 17 8 0.000322344 -0.001071258 -0.001408705 18 16 -0.000367570 0.001758450 0.001449887 19 8 0.000064822 -0.000680436 -0.000154666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758450 RMS 0.000469689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt131 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28160 NET REACTION COORDINATE UP TO THIS POINT = 24.20100 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615822 -0.047331 2.175652 2 6 0 1.273761 0.692780 1.084351 3 6 0 1.726408 -0.095322 -0.092695 4 6 0 1.415865 -1.535255 -0.097315 5 6 0 0.791069 -2.137121 0.932777 6 6 0 0.388229 -1.373102 2.107438 7 1 0 0.323267 0.537734 3.048337 8 1 0 0.568006 -3.203074 0.929214 9 1 0 -0.094110 -1.918382 2.917128 10 6 0 1.440779 2.022516 1.177097 11 1 0 1.117936 2.604601 2.029820 12 1 0 1.911803 2.622415 0.412746 13 6 0 2.396303 0.453156 -1.119895 14 1 0 2.659285 1.499554 -1.174478 15 1 0 2.725868 -0.108499 -1.981847 16 1 0 1.721238 -2.093747 -0.983290 17 8 0 -1.776597 -0.595179 -2.111348 18 16 0 -2.064376 0.250276 -1.021608 19 8 0 -2.324413 1.613889 -0.801095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473629 0.000000 3 C 2.526084 1.487089 0.000000 4 C 2.832025 2.525999 1.473046 0.000000 5 C 2.437760 2.874770 2.468885 1.346738 0.000000 6 C 1.346893 2.469562 2.874722 2.437881 1.458023 7 H 1.090627 2.187400 3.497949 3.922522 3.442278 8 H 3.393318 3.962302 3.470492 2.134068 1.089048 9 H 2.134156 3.471067 3.961927 3.393182 2.183813 10 C 2.441707 1.343390 2.485799 3.779218 4.217155 11 H 2.702985 2.138517 3.487821 4.663891 4.877938 12 H 3.451804 2.140478 2.770549 4.218097 4.917282 13 C 3.779051 2.485201 1.343402 2.441456 3.674204 14 H 4.218052 2.769995 2.141062 3.452020 4.599583 15 H 4.662706 3.486005 2.137285 2.702443 4.043981 16 H 3.922841 3.498587 2.187896 1.090925 2.130355 17 O 4.939856 4.601741 4.073802 3.889973 4.270502 18 S 4.182643 3.971654 3.918209 4.019269 4.203909 19 O 4.501740 4.165358 4.453357 4.939848 5.175192 6 7 8 9 10 6 C 0.000000 7 H 2.130916 0.000000 8 H 2.183879 4.306300 0.000000 9 H 1.088844 2.494779 2.457771 0.000000 10 C 3.674726 2.637224 5.303769 4.573212 0.000000 11 H 4.044826 2.437379 5.936569 4.765894 1.081752 12 H 4.599719 3.716946 6.000738 5.560077 1.079803 13 C 4.217019 4.656049 4.572694 5.303198 2.941444 14 H 4.917399 4.920797 5.560007 6.000393 2.699658 15 H 4.877091 5.611850 4.765190 5.935310 4.021393 16 H 3.442215 5.013286 2.493637 4.305753 4.657204 17 O 4.805184 5.684652 4.641475 5.465090 5.293176 18 S 4.294363 4.727359 4.760332 4.909039 4.501250 19 O 4.973943 4.794418 5.879047 5.592529 4.272808 11 12 13 14 15 11 H 0.000000 12 H 1.801519 0.000000 13 C 4.022891 2.699892 0.000000 14 H 3.723495 2.082985 1.080319 0.000000 15 H 5.102924 3.722186 1.080291 1.800587 0.000000 16 H 5.614026 4.922135 2.638387 3.718642 2.438771 17 O 5.980484 5.507110 4.415323 4.994265 4.530543 18 S 4.998117 4.847104 4.466372 4.888460 4.898695 19 O 4.565671 4.520626 4.871765 4.998973 5.464992 16 17 18 19 16 H 0.000000 17 O 3.969014 0.000000 18 S 4.452728 1.408951 0.000000 19 O 5.490634 2.626186 1.405592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1801130 0.6286219 0.5942078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9653405488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000100 0.000088 0.000510 Rot= 1.000000 -0.000055 -0.000125 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135471806033E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130873 0.000045056 0.000094616 2 6 -0.000100426 -0.000134963 0.000263700 3 6 0.000053267 0.000277085 0.000042186 4 6 -0.000109231 -0.000284306 -0.000005354 5 6 -0.000100655 -0.000205470 0.000029997 6 6 0.000082741 0.000198590 0.000134209 7 1 -0.000008975 -0.000123286 -0.000156277 8 1 0.000043331 0.000088692 -0.000087079 9 1 -0.000007227 0.000036215 -0.000053429 10 6 0.000095290 0.000125221 0.000998387 11 1 0.000047747 -0.000363905 -0.000776371 12 1 -0.000060864 0.000257394 -0.000227321 13 6 -0.000249795 0.000095369 -0.000272329 14 1 0.000095663 -0.000007128 0.000043292 15 1 0.000088097 -0.000044949 0.000059072 16 1 -0.000022601 0.000032928 0.000021225 17 8 -0.000542322 0.001466261 0.001861510 18 16 0.000753350 -0.002142221 -0.002035429 19 8 -0.000188262 0.000683416 0.000065397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142221 RMS 0.000565798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt132 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28382 NET REACTION COORDINATE UP TO THIS POINT = 24.48482 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626706 -0.048768 2.185125 2 6 0 1.280002 0.692266 1.092199 3 6 0 1.720000 -0.092762 -0.092245 4 6 0 1.407435 -1.533233 -0.097135 5 6 0 0.788771 -2.136566 0.935996 6 6 0 0.395576 -1.373559 2.115074 7 1 0 0.340482 0.534148 3.060989 8 1 0 0.564027 -3.201852 0.930484 9 1 0 -0.083960 -1.919347 2.925873 10 6 0 1.454258 2.020793 1.188900 11 1 0 1.138011 2.601238 2.042537 12 1 0 1.921838 2.622290 0.422240 13 6 0 2.379371 0.457028 -1.126265 14 1 0 2.643549 1.502953 -1.181485 15 1 0 2.700009 -0.104135 -1.991901 16 1 0 1.705828 -2.089841 -0.986643 17 8 0 -1.776758 -0.596286 -2.113503 18 16 0 -2.062047 0.249610 -1.030707 19 8 0 -2.331599 1.612361 -0.807982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473233 0.000000 3 C 2.526587 1.487540 0.000000 4 C 2.832294 2.526579 1.474000 0.000000 5 C 2.438338 2.875413 2.470142 1.346892 0.000000 6 C 1.346625 2.469031 2.875203 2.437873 1.458426 7 H 1.090345 2.187197 3.498424 3.922525 3.442277 8 H 3.394112 3.962692 3.471121 2.133454 1.088748 9 H 2.133734 3.470343 3.962287 3.392922 2.183678 10 C 2.441390 1.343391 2.485773 3.779838 4.217875 11 H 2.702646 2.137166 3.486208 4.663114 4.877827 12 H 3.452489 2.141445 2.770730 4.219328 4.918791 13 C 3.780604 2.487072 1.343963 2.442315 3.675549 14 H 4.220138 2.772384 2.141424 3.452857 4.601091 15 H 4.663604 3.487456 2.137578 2.702444 4.044279 16 H 3.923085 3.499004 2.188258 1.090905 2.130662 17 O 4.955262 4.613099 4.070177 3.883644 4.272453 18 S 4.202380 3.983963 3.911753 4.010908 4.205820 19 O 4.524335 4.183411 4.453671 4.937655 5.180022 6 7 8 9 10 6 C 0.000000 7 H 2.130055 0.000000 8 H 2.185014 4.306590 0.000000 9 H 1.088685 2.493601 2.458919 0.000000 10 C 3.674265 2.637295 5.304272 4.572515 0.000000 11 H 4.044191 2.438474 5.936495 4.765416 1.079641 12 H 4.600214 3.718066 6.001882 5.560384 1.080832 13 C 4.218147 4.657908 4.573083 5.304241 2.942989 14 H 4.918842 4.923544 5.560577 6.001819 2.702091 15 H 4.877406 5.613062 4.764305 5.935485 4.023023 16 H 3.442451 5.013263 2.493121 4.305832 4.657637 17 O 4.817059 5.704030 4.640486 5.478263 5.309843 18 S 4.309353 4.753428 4.759739 4.926634 4.519750 19 O 4.989735 4.824054 5.880778 5.609502 4.299659 11 12 13 14 15 11 H 0.000000 12 H 1.800052 0.000000 13 C 4.022426 2.701030 0.000000 14 H 3.723868 2.084638 1.080185 0.000000 15 H 5.102506 3.723845 1.080296 1.800748 0.000000 16 H 5.612893 4.922986 2.638123 3.718260 2.437615 17 O 5.999392 5.519859 4.399718 4.981424 4.505380 18 S 5.021489 4.859218 4.447285 4.871985 4.870955 19 O 4.597992 4.541490 4.861001 4.990348 5.446568 16 17 18 19 16 H 0.000000 17 O 3.953344 0.000000 18 S 4.435296 1.403345 0.000000 19 O 5.480788 2.624948 1.406895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1812036 0.6270631 0.5925780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8874535459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000051 0.000065 0.000288 Rot= 1.000000 -0.000041 -0.000131 0.000040 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) = -0.135562134635E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171155 0.000048280 0.000101994 2 6 0.000221564 -0.000079505 -0.000366024 3 6 0.000152729 -0.000051971 -0.000179696 4 6 -0.000051717 0.000280426 0.000064758 5 6 0.000077694 0.000345835 -0.000081642 6 6 -0.000011956 -0.000387438 -0.000167310 7 1 -0.000026779 0.000024996 -0.000036214 8 1 -0.000013736 -0.000006102 0.000054261 9 1 -0.000015498 -0.000027141 0.000041091 10 6 0.000228945 0.000019019 -0.000246758 11 1 -0.000104427 0.000151380 0.000143444 12 1 -0.000135486 -0.000105361 0.000098528 13 6 -0.000540735 -0.000263287 0.000546922 14 1 0.000044010 0.000029257 0.000029073 15 1 0.000015758 -0.000008894 0.000047389 16 1 -0.000031807 0.000021901 0.000055269 17 8 0.000559854 -0.001778348 -0.002257906 18 16 -0.000649071 0.002614440 0.002307963 19 8 0.000109502 -0.000827486 -0.000155140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614440 RMS 0.000641425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt133 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28102 NET REACTION COORDINATE UP TO THIS POINT = 24.76584 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638051 -0.049940 2.194559 2 6 0 1.285387 0.692302 1.098720 3 6 0 1.712663 -0.090714 -0.091354 4 6 0 1.397212 -1.529703 -0.098028 5 6 0 0.785411 -2.134070 0.938482 6 6 0 0.402608 -1.374425 2.122733 7 1 0 0.360772 0.531645 3.074200 8 1 0 0.558800 -3.198788 0.932944 9 1 0 -0.070255 -1.921280 2.937045 10 6 0 1.464761 2.019777 1.198552 11 1 0 1.156715 2.598645 2.056908 12 1 0 1.929502 2.622147 0.431962 13 6 0 2.362893 0.461037 -1.129339 14 1 0 2.628145 1.506993 -1.183965 15 1 0 2.671085 -0.096813 -2.002998 16 1 0 1.686518 -2.085076 -0.991521 17 8 0 -1.781464 -0.598914 -2.126435 18 16 0 -2.057376 0.248676 -1.033187 19 8 0 -2.333342 1.609297 -0.816656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473374 0.000000 3 C 2.526233 1.487264 0.000000 4 C 2.832310 2.526266 1.473175 0.000000 5 C 2.437836 2.874723 2.468940 1.346816 0.000000 6 C 1.347165 2.469669 2.875124 2.438263 1.458098 7 H 1.090363 2.187063 3.497952 3.922550 3.442041 8 H 3.393110 3.961817 3.469972 2.133467 1.088580 9 H 2.134220 3.471026 3.962445 3.393886 2.184421 10 C 2.441149 1.343254 2.485857 3.779483 4.217061 11 H 2.702400 2.137481 3.486654 4.663137 4.877227 12 H 3.451760 2.140970 2.771370 4.219252 4.918039 13 C 3.779481 2.485709 1.343369 2.441145 3.674087 14 H 4.218880 2.770807 2.141162 3.451954 4.599761 15 H 4.664216 3.487623 2.138456 2.702746 4.044563 16 H 3.923285 3.499120 2.188256 1.091085 2.130565 17 O 4.982611 4.634052 4.075383 3.883914 4.282437 18 S 4.215785 3.989474 3.900696 3.996415 4.200761 19 O 4.544190 4.195801 4.448174 4.928163 5.178796 6 7 8 9 10 6 C 0.000000 7 H 2.130761 0.000000 8 H 2.183642 4.305847 0.000000 9 H 1.088923 2.494281 2.458486 0.000000 10 C 3.674627 2.636548 5.303276 4.572807 0.000000 11 H 4.044539 2.437396 5.935573 4.765482 1.080165 12 H 4.600293 3.716522 6.001091 5.560324 1.080044 13 C 4.217536 4.656523 4.571879 5.303878 2.942004 14 H 4.918317 4.921814 5.559484 6.001429 2.700518 15 H 4.878518 5.613417 4.764845 5.936973 4.023071 16 H 3.442678 5.013474 2.493124 4.306589 4.657833 17 O 4.840146 5.737067 4.647147 5.505971 5.333953 18 S 4.318079 4.774740 4.753426 4.941670 4.530222 19 O 5.002802 4.853694 5.877352 5.628216 4.319160 11 12 13 14 15 11 H 0.000000 12 H 1.799501 0.000000 13 C 4.021990 2.701089 0.000000 14 H 3.722912 2.083960 1.080447 0.000000 15 H 5.103102 3.724476 1.081416 1.801348 0.000000 16 H 5.613453 4.923748 2.638023 3.718421 2.438369 17 O 6.029730 5.540027 4.392425 4.976721 4.482470 18 S 5.039983 4.865720 4.426412 4.853886 4.839240 19 O 4.627816 4.555958 4.844677 4.976117 5.418718 16 17 18 19 16 H 0.000000 17 O 3.940001 0.000000 18 S 4.411902 1.410577 0.000000 19 O 5.462440 2.626078 1.405110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1825647 0.6260027 0.5913740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8013917708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000105 0.000140 0.000376 Rot= 1.000000 -0.000052 -0.000139 0.000028 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) = -0.135558692040E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067622 -0.000447986 0.000106298 2 6 -0.000012468 -0.000283972 -0.000016320 3 6 0.000101431 0.000142639 0.000045751 4 6 -0.000231072 -0.000192468 0.000046934 5 6 -0.000038964 0.000010152 0.000027493 6 6 0.000265784 0.000483249 0.000122431 7 1 -0.000053614 -0.000046567 -0.000046729 8 1 -0.000030524 -0.000157468 -0.000060028 9 1 -0.000031835 0.000032021 -0.000156668 10 6 0.000144311 0.000140022 0.000226538 11 1 -0.000060195 -0.000003189 -0.000030698 12 1 -0.000011410 0.000102716 -0.000211115 13 6 -0.000256334 0.000049457 -0.000712019 14 1 0.000111492 -0.000089848 0.000057941 15 1 0.000006927 0.000180037 0.000589037 16 1 0.000005402 0.000072077 0.000112006 17 8 -0.000783540 0.002340941 0.003012139 18 16 0.001105863 -0.003575319 -0.003268402 19 8 -0.000298875 0.001243506 0.000155411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575319 RMS 0.000873292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt134 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28071 NET REACTION COORDINATE UP TO THIS POINT = 25.04655 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649686 -0.052060 2.203695 2 6 0 1.289678 0.691920 1.104329 3 6 0 1.705087 -0.088415 -0.091670 4 6 0 1.385962 -1.527265 -0.099110 5 6 0 0.781433 -2.133462 0.940822 6 6 0 0.410511 -1.375053 2.129810 7 1 0 0.381744 0.527215 3.088071 8 1 0 0.550526 -3.197813 0.933668 9 1 0 -0.057952 -1.923074 2.945526 10 6 0 1.475747 2.018520 1.207547 11 1 0 1.184135 2.594303 2.076027 12 1 0 1.934102 2.621522 0.437070 13 6 0 2.347329 0.465706 -1.133809 14 1 0 2.613576 1.511100 -1.186804 15 1 0 2.650680 -0.090928 -2.006635 16 1 0 1.665206 -2.080017 -0.997204 17 8 0 -1.777611 -0.600418 -2.123811 18 16 0 -2.055161 0.247544 -1.043093 19 8 0 -2.339005 1.608538 -0.822166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473670 0.000000 3 C 2.526637 1.487246 0.000000 4 C 2.832181 2.526326 1.473834 0.000000 5 C 2.438123 2.875384 2.470100 1.346993 0.000000 6 C 1.346467 2.469195 2.875123 2.437777 1.458238 7 H 1.090629 2.187854 3.498712 3.922686 3.442329 8 H 3.393901 3.963016 3.471697 2.134318 1.089134 9 H 2.133485 3.470491 3.962175 3.392840 2.183499 10 C 2.441719 1.343556 2.485908 3.779949 4.218077 11 H 2.702808 2.138784 3.488162 4.664684 4.878793 12 H 3.452351 2.140999 2.770518 4.219050 4.918565 13 C 3.780080 2.485771 1.343718 2.442695 3.675839 14 H 4.218509 2.770027 2.140823 3.452793 4.600693 15 H 4.661799 3.484720 2.135708 2.702079 4.043951 16 H 3.922964 3.498728 2.188164 1.090909 2.130694 17 O 4.991971 4.636732 4.064594 3.868676 4.276787 18 S 4.236460 3.999605 3.893269 3.985271 4.201354 19 O 4.565709 4.209384 4.446117 4.922546 5.181489 6 7 8 9 10 6 C 0.000000 7 H 2.130191 0.000000 8 H 2.184677 4.306480 0.000000 9 H 1.088659 2.493505 2.458206 0.000000 10 C 3.674457 2.637651 5.304826 4.572633 0.000000 11 H 4.044400 2.437400 5.937596 4.765029 1.082044 12 H 4.599925 3.718030 6.002129 5.560034 1.080433 13 C 4.217921 4.657421 4.574312 5.304019 2.941571 14 H 4.917652 4.921754 5.561155 6.000564 2.699083 15 H 4.876219 5.611257 4.765372 5.934421 4.020101 16 H 3.442303 5.013422 2.494042 4.305696 4.657771 17 O 4.845743 5.753093 4.638411 5.514056 5.342389 18 S 4.333552 4.804502 4.750545 4.960797 4.546323 19 O 5.017551 4.884843 5.876509 5.645440 4.340525 11 12 13 14 15 11 H 0.000000 12 H 1.802601 0.000000 13 C 4.023306 2.699251 0.000000 14 H 3.723264 2.081270 1.080068 0.000000 15 H 5.101896 3.720559 1.078744 1.799999 0.000000 16 H 5.614752 4.922795 2.639064 3.719070 2.438563 17 O 6.051183 5.542185 4.373997 4.961755 4.459044 18 S 5.072399 4.872461 4.408826 4.838836 4.815384 19 O 4.667309 4.568507 4.833727 4.966942 5.402602 16 17 18 19 16 H 0.000000 17 O 3.912984 0.000000 18 S 4.388710 1.401436 0.000000 19 O 5.446997 2.624677 1.407722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842511 0.6252533 0.5902415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7983799883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000006 0.000070 0.000401 Rot= 1.000000 -0.000062 -0.000129 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135514453154E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401123 0.000416823 0.000060735 2 6 0.000032349 0.000095842 0.000219959 3 6 -0.000219002 -0.000022391 0.000017616 4 6 -0.000212768 0.000095495 0.000072822 5 6 -0.000018079 0.000218791 -0.000282218 6 6 0.000091842 -0.000468911 0.000017961 7 1 -0.000055063 -0.000030316 -0.000206503 8 1 0.000100415 0.000166589 -0.000019602 9 1 -0.000086099 -0.000037627 0.000042414 10 6 0.000236479 0.000110509 0.000910895 11 1 -0.000021714 -0.000410488 -0.000988586 12 1 -0.000166809 0.000084281 0.000052143 13 6 -0.000523982 -0.000019930 0.000821017 14 1 0.000091786 0.000130687 -0.000030408 15 1 0.000271525 -0.000341262 -0.000672409 16 1 0.000064042 -0.000001184 0.000084134 17 8 0.000939722 -0.002930084 -0.003708399 18 16 -0.001234287 0.004644963 0.003913492 19 8 0.000308519 -0.001701789 -0.000305064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644963 RMS 0.001103326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt135 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 25.32168 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660849 -0.052965 2.212465 2 6 0 1.294584 0.692284 1.111446 3 6 0 1.698227 -0.085641 -0.090452 4 6 0 1.374044 -1.522831 -0.101405 5 6 0 0.775586 -2.130308 0.940859 6 6 0 0.417473 -1.375705 2.136594 7 1 0 0.403537 0.523843 3.101484 8 1 0 0.541299 -3.193214 0.931079 9 1 0 -0.043315 -1.925427 2.956005 10 6 0 1.483806 2.017663 1.216708 11 1 0 1.194371 2.591935 2.081807 12 1 0 1.938677 2.622809 0.445839 13 6 0 2.333103 0.469146 -1.136347 14 1 0 2.602413 1.514445 -1.189038 15 1 0 2.620450 -0.084131 -2.021611 16 1 0 1.642502 -2.073271 -1.004581 17 8 0 -1.780826 -0.604336 -2.136232 18 16 0 -2.050600 0.246455 -1.043006 19 8 0 -2.337692 1.604892 -0.831825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472840 0.000000 3 C 2.525995 1.487500 0.000000 4 C 2.832516 2.526670 1.473340 0.000000 5 C 2.438340 2.874976 2.468912 1.346660 0.000000 6 C 1.347082 2.469176 2.874775 2.438301 1.458579 7 H 1.090537 2.186913 3.498021 3.922914 3.442563 8 H 3.393731 3.961953 3.469729 2.132995 1.088465 9 H 2.134200 3.470559 3.962156 3.393928 2.184809 10 C 2.440551 1.342950 2.485666 3.779493 4.217028 11 H 2.701335 2.135489 3.484537 4.661545 4.876138 12 H 3.451605 2.141218 2.771485 4.219552 4.918327 13 C 3.779362 2.486139 1.343411 2.441080 3.673935 14 H 4.218610 2.771028 2.141196 3.452084 4.599780 15 H 4.665663 3.489526 2.140064 2.703809 4.045565 16 H 3.923604 3.499560 2.188472 1.091229 2.130618 17 O 5.017664 4.656907 4.069161 3.864888 4.281626 18 S 4.247317 4.003833 3.882183 3.968019 4.191903 19 O 4.583388 4.219311 4.438038 4.908478 5.175580 6 7 8 9 10 6 C 0.000000 7 H 2.130607 0.000000 8 H 2.184477 4.306524 0.000000 9 H 1.089015 2.493945 2.459550 0.000000 10 C 3.673990 2.636448 5.303126 4.572221 0.000000 11 H 4.043357 2.437656 5.934528 4.764729 1.077941 12 H 4.600090 3.716822 6.001188 5.560187 1.080439 13 C 4.217257 4.656761 4.571400 5.303648 2.942121 14 H 4.918004 4.921883 5.559240 6.001165 2.700393 15 H 4.879748 5.615197 4.765255 5.938239 4.024451 16 H 3.443004 5.013961 2.492730 4.306981 4.657795 17 O 4.866680 5.786009 4.637128 5.540316 5.364224 18 S 4.339660 4.824576 4.737750 4.973766 4.553626 19 O 5.028559 4.914665 5.866706 5.663477 4.355539 11 12 13 14 15 11 H 0.000000 12 H 1.797591 0.000000 13 C 4.019882 2.701324 0.000000 14 H 3.720483 2.083708 1.080719 0.000000 15 H 5.102261 3.725675 1.082764 1.802484 0.000000 16 H 5.611663 4.923882 2.637836 3.718489 2.438732 17 O 6.071227 5.560239 4.367671 4.959758 4.433395 18 S 5.078934 4.876274 4.390348 4.824900 4.783897 19 O 4.683906 4.577763 4.816532 4.953829 5.371365 16 17 18 19 16 H 0.000000 17 O 3.893274 0.000000 18 S 4.361377 1.411299 0.000000 19 O 5.422239 2.625312 1.404411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1858163 0.6247603 0.5895378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7484570953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000250 0.000167 0.000153 Rot= 1.000000 -0.000054 -0.000146 0.000023 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) = -0.135555438692E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201877 -0.000652181 0.000521172 2 6 0.000212999 -0.000621124 -0.000480441 3 6 0.000083819 0.000072344 -0.000129956 4 6 -0.000337403 0.000032745 -0.000178324 5 6 -0.000180302 0.000209675 0.000330608 6 6 0.000313865 0.000119665 -0.000054471 7 1 -0.000149630 -0.000042850 -0.000144783 8 1 -0.000036804 -0.000197772 0.000042344 9 1 -0.000063222 0.000055835 -0.000225356 10 6 0.000448829 0.000181102 -0.000686108 11 1 -0.000361276 0.000620050 0.000885629 12 1 0.000001360 -0.000045469 -0.000135070 13 6 -0.000396306 -0.000005150 -0.001199870 14 1 0.000168413 -0.000253139 0.000071081 15 1 -0.000042868 0.000437525 0.001269168 16 1 0.000117263 0.000075250 0.000210057 17 8 -0.000851811 0.002671763 0.003493473 18 16 0.001332320 -0.004644096 -0.003883898 19 8 -0.000461122 0.001985826 0.000294746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644096 RMS 0.001110931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt136 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27221 NET REACTION COORDINATE UP TO THIS POINT = 25.59390 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674278 -0.055912 2.222516 2 6 0 1.298350 0.691874 1.116075 3 6 0 1.690349 -0.083175 -0.091215 4 6 0 1.360626 -1.519659 -0.103274 5 6 0 0.770110 -2.128853 0.943138 6 6 0 0.425700 -1.377184 2.144127 7 1 0 0.428203 0.518678 3.116127 8 1 0 0.529395 -3.190938 0.931349 9 1 0 -0.029073 -1.928247 2.965711 10 6 0 1.490271 2.017124 1.223390 11 1 0 1.214272 2.589189 2.099584 12 1 0 1.938100 2.623406 0.450012 13 6 0 2.318546 0.473429 -1.140715 14 1 0 2.591675 1.517064 -1.191458 15 1 0 2.599835 -0.078902 -2.023471 16 1 0 1.617216 -2.067361 -1.011282 17 8 0 -1.775264 -0.605936 -2.133905 18 16 0 -2.048318 0.244829 -1.052477 19 8 0 -2.340083 1.604866 -0.835600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474063 0.000000 3 C 2.527152 1.487251 0.000000 4 C 2.832478 2.526177 1.473889 0.000000 5 C 2.437843 2.874969 2.470126 1.347147 0.000000 6 C 1.346736 2.469698 2.875856 2.438277 1.458081 7 H 1.090526 2.188004 3.498898 3.922854 3.442123 8 H 3.393596 3.962531 3.471548 2.134143 1.089086 9 H 2.133701 3.471058 3.963016 3.393653 2.183973 10 C 2.441634 1.343368 2.485855 3.779640 4.217381 11 H 2.702455 2.138729 3.488234 4.664401 4.877967 12 H 3.452211 2.140966 2.771262 4.219549 4.918470 13 C 3.780892 2.486286 1.343834 2.442600 3.675863 14 H 4.219702 2.770981 2.140955 3.452725 4.600794 15 H 4.662264 3.484926 2.135602 2.701588 4.043632 16 H 3.923329 3.498671 2.188347 1.091006 2.130991 17 O 5.028041 4.657659 4.056641 3.846058 4.273920 18 S 4.269491 4.012811 3.874177 3.954151 4.190510 19 O 4.603980 4.228567 4.432604 4.898388 5.174733 6 7 8 9 10 6 C 0.000000 7 H 2.130513 0.000000 8 H 2.184327 4.306362 0.000000 9 H 1.088802 2.493827 2.458638 0.000000 10 C 3.674561 2.637382 5.304007 4.572750 0.000000 11 H 4.044248 2.436859 5.936641 4.764799 1.082196 12 H 4.600229 3.717236 6.001895 5.560222 1.079928 13 C 4.218746 4.657913 4.574069 5.304913 2.942452 14 H 4.918764 4.922670 5.560989 6.001711 2.700860 15 H 4.876604 5.611467 4.764710 5.934911 4.020767 16 H 3.442769 5.013667 2.493912 4.306517 4.657563 17 O 4.872435 5.803694 4.624876 5.550115 5.368016 18 S 4.355453 4.856482 4.731244 4.994542 4.565327 19 O 5.041919 4.945640 5.861378 5.680988 4.368181 11 12 13 14 15 11 H 0.000000 12 H 1.801717 0.000000 13 C 4.024350 2.701398 0.000000 14 H 3.725271 2.084605 1.079975 0.000000 15 H 5.102751 3.722698 1.078634 1.799838 0.000000 16 H 5.614562 4.923580 2.638983 3.718889 2.438040 17 O 6.088397 5.558268 4.348648 4.946260 4.408113 18 S 5.106467 4.879204 4.373734 4.813256 4.759513 19 O 4.713558 4.581819 4.803756 4.945359 5.352467 16 17 18 19 16 H 0.000000 17 O 3.860695 0.000000 18 S 4.334058 1.402799 0.000000 19 O 5.401512 2.625312 1.407787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874998 0.6244633 0.5887964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7658945807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000123 0.000079 0.000405 Rot= 1.000000 -0.000059 -0.000126 0.000045 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) = -0.135757197687E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574727 0.000165369 -0.000131256 2 6 -0.000020809 -0.000206116 0.000364085 3 6 -0.000252130 -0.000034976 -0.000084908 4 6 -0.000467580 0.000128875 0.000175383 5 6 -0.000124070 0.000205587 -0.000550490 6 6 0.000350384 -0.000055963 0.000166646 7 1 -0.000146097 -0.000021210 -0.000215599 8 1 0.000174989 0.000090223 0.000011214 9 1 -0.000120227 -0.000004174 -0.000083858 10 6 0.000198444 0.000272077 0.001148562 11 1 -0.000020330 -0.000459630 -0.000994015 12 1 -0.000081253 0.000164146 -0.000172442 13 6 -0.000794957 0.000001097 0.000954061 14 1 0.000132140 0.000157456 0.000001073 15 1 0.000420651 -0.000405435 -0.000673713 16 1 0.000167248 -0.000016326 0.000180449 17 8 0.000690664 -0.002132311 -0.002721145 18 16 -0.001014275 0.003874502 0.002966645 19 8 0.000332481 -0.001723194 -0.000340690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874502 RMS 0.000909341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt137 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27047 NET REACTION COORDINATE UP TO THIS POINT = 25.86437 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689240 -0.057393 2.232112 2 6 0 1.304124 0.692208 1.123494 3 6 0 1.682931 -0.080322 -0.090272 4 6 0 1.345813 -1.514420 -0.106782 5 6 0 0.762658 -2.125618 0.942074 6 6 0 0.434961 -1.377595 2.150950 7 1 0 0.454304 0.514129 3.130574 8 1 0 0.518775 -3.186265 0.928904 9 1 0 -0.014751 -1.930439 2.974447 10 6 0 1.497828 2.016693 1.232196 11 1 0 1.226807 2.587186 2.106968 12 1 0 1.938289 2.624680 0.454790 13 6 0 2.307572 0.476782 -1.140292 14 1 0 2.585300 1.519823 -1.189374 15 1 0 2.581197 -0.073692 -2.029103 16 1 0 1.592367 -2.059567 -1.019092 17 8 0 -1.777531 -0.609842 -2.143166 18 16 0 -2.046038 0.243416 -1.054596 19 8 0 -2.339584 1.601260 -0.845545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472760 0.000000 3 C 2.526147 1.487792 0.000000 4 C 2.832745 2.526762 1.473282 0.000000 5 C 2.438676 2.875108 2.468983 1.346749 0.000000 6 C 1.346914 2.468846 2.874617 2.438386 1.458871 7 H 1.090443 2.186842 3.498106 3.923044 3.442801 8 H 3.393707 3.961968 3.469995 2.133472 1.088405 9 H 2.134236 3.470409 3.962015 3.393845 2.184720 10 C 2.440386 1.342981 2.486092 3.779515 4.217035 11 H 2.701563 2.136385 3.485902 4.662406 4.876775 12 H 3.451451 2.140975 2.771161 4.218832 4.917813 13 C 3.778552 2.485566 1.342789 2.440903 3.673621 14 H 4.217728 2.770508 2.140738 3.451806 4.599384 15 H 4.662373 3.486600 2.136817 2.701330 4.042941 16 H 3.923604 3.499432 2.188223 1.091001 2.130482 17 O 5.053041 4.675789 4.058271 3.836717 4.274207 18 S 4.286570 4.021079 3.865221 3.936114 4.181840 19 O 4.625676 4.240295 4.424792 4.882150 5.168086 6 7 8 9 10 6 C 0.000000 7 H 2.130412 0.000000 8 H 2.184424 4.306324 0.000000 9 H 1.089048 2.494053 2.458861 0.000000 10 C 3.673553 2.636377 5.302952 4.572000 0.000000 11 H 4.043321 2.437642 5.934803 4.764759 1.078954 12 H 4.599474 3.717049 6.000574 5.559869 1.080746 13 C 4.216356 4.655781 4.571573 5.302733 2.942058 14 H 4.916986 4.920825 5.559217 6.000165 2.700644 15 H 4.876406 5.611726 4.763559 5.934810 4.022371 16 H 3.442941 5.013863 2.493339 4.306723 4.657588 17 O 4.891216 5.835815 4.620453 5.571475 5.386997 18 S 4.365611 4.882688 4.719666 5.008489 4.575251 19 O 5.054766 4.979678 5.851434 5.698253 4.383529 11 12 13 14 15 11 H 0.000000 12 H 1.799251 0.000000 13 C 4.020765 2.700763 0.000000 14 H 3.721644 2.083893 1.080498 0.000000 15 H 5.101149 3.723475 1.080684 1.801236 0.000000 16 H 5.612325 4.922820 2.638043 3.718460 2.437540 17 O 6.108247 5.569455 4.344488 4.947675 4.393059 18 S 5.118619 4.880935 4.360702 4.805899 4.739358 19 O 4.733765 4.586770 4.790343 4.937544 5.331075 16 17 18 19 16 H 0.000000 17 O 3.836855 0.000000 18 S 4.306156 1.408946 0.000000 19 O 5.375129 2.624633 1.404854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1898877 0.6236797 0.5876385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7379557547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000091 0.000151 0.000256 Rot= 1.000000 -0.000055 -0.000122 0.000032 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) = -0.135991452864E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236717 -0.000600707 0.000495653 2 6 0.000137246 -0.000541417 -0.000525999 3 6 -0.000417146 0.000034631 0.000807809 4 6 -0.000355645 -0.000111148 0.000054903 5 6 -0.000113304 0.000458769 0.000429422 6 6 0.000118803 -0.000164963 -0.000227504 7 1 -0.000162605 -0.000012721 -0.000097841 8 1 -0.000016190 -0.000204355 -0.000012215 9 1 0.000027597 0.000068463 -0.000177759 10 6 0.000413833 0.000369455 -0.000516261 11 1 -0.000204805 0.000338791 0.000430049 12 1 -0.000071923 -0.000056593 0.000048254 13 6 -0.000018741 0.000435220 -0.000892833 14 1 0.000155948 -0.000094670 0.000038299 15 1 0.000142304 0.000054579 0.000158100 16 1 0.000116801 0.000006698 0.000081090 17 8 -0.000403488 0.001305515 0.001762032 18 16 0.000765122 -0.002732092 -0.002072885 19 8 -0.000350525 0.001446544 0.000217688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732092 RMS 0.000654741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt138 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27396 NET REACTION COORDINATE UP TO THIS POINT = 26.13833 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705210 -0.061380 2.243480 2 6 0 1.308675 0.691746 1.129110 3 6 0 1.675350 -0.077475 -0.089162 4 6 0 1.330276 -1.510407 -0.108501 5 6 0 0.755989 -2.123452 0.944431 6 6 0 0.443930 -1.379957 2.159082 7 1 0 0.481809 0.507565 3.146400 8 1 0 0.505792 -3.183313 0.927715 9 1 0 0.000603 -1.934148 2.984608 10 6 0 1.502521 2.016676 1.237281 11 1 0 1.240684 2.585530 2.118462 12 1 0 1.934038 2.626001 0.456719 13 6 0 2.293244 0.480853 -1.144553 14 1 0 2.579348 1.521497 -1.189869 15 1 0 2.555375 -0.067365 -2.039205 16 1 0 1.564180 -2.052354 -1.026301 17 8 0 -1.772581 -0.611910 -2.144568 18 16 0 -2.043156 0.242051 -1.062750 19 8 0 -2.341554 1.600877 -0.849902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474174 0.000000 3 C 2.526391 1.486721 0.000000 4 C 2.832350 2.526188 1.474023 0.000000 5 C 2.437673 2.874875 2.469729 1.346958 0.000000 6 C 1.346862 2.469935 2.875319 2.438147 1.457924 7 H 1.090353 2.187941 3.497953 3.922562 3.441815 8 H 3.393740 3.962481 3.471042 2.133572 1.089120 9 H 2.133777 3.471202 3.962333 3.393363 2.183751 10 C 2.442633 1.343397 2.484913 3.779036 4.217076 11 H 2.703423 2.137723 3.486278 4.663056 4.877273 12 H 3.453194 2.141152 2.770142 4.218279 4.917618 13 C 3.780825 2.486643 1.344386 2.442505 3.675516 14 H 4.219689 2.771419 2.141373 3.452822 4.600601 15 H 4.665248 3.488371 2.139442 2.703860 4.045661 16 H 3.923427 3.498738 2.188775 1.091226 2.131200 17 O 5.069271 4.680879 4.049512 3.818454 4.268530 18 S 4.310074 4.030043 3.857104 3.919406 4.178468 19 O 4.649181 4.250551 4.419401 4.869507 5.165756 6 7 8 9 10 6 C 0.000000 7 H 2.130486 0.000000 8 H 2.184533 4.306474 0.000000 9 H 1.088650 2.493933 2.458951 0.000000 10 C 3.675248 2.638939 5.303695 4.573611 0.000000 11 H 4.044943 2.439362 5.936118 4.766079 1.081033 12 H 4.600670 3.719022 6.000821 5.560878 1.080168 13 C 4.218600 4.657713 4.573335 5.304565 2.942300 14 H 4.918732 4.922495 5.560488 6.001472 2.701077 15 H 4.879213 5.614332 4.765767 5.937208 4.023318 16 H 3.442927 5.013596 2.493478 4.306523 4.656674 17 O 4.901451 5.859168 4.608907 5.585781 5.391907 18 S 4.381405 4.915576 4.710860 5.029304 4.583804 19 O 5.069347 5.013695 5.844294 5.717130 4.393875 11 12 13 14 15 11 H 0.000000 12 H 1.801046 0.000000 13 C 4.023035 2.700881 0.000000 14 H 3.724143 2.085091 1.080207 0.000000 15 H 5.104160 3.724233 1.081507 1.801784 0.000000 16 H 5.612856 4.921702 2.638685 3.718834 2.438980 17 O 6.121831 5.566847 4.327251 4.939855 4.363352 18 S 5.137666 4.879557 4.343740 4.797987 4.711230 19 O 4.755329 4.586810 4.777303 4.933270 5.308238 16 17 18 19 16 H 0.000000 17 O 3.802549 0.000000 18 S 4.275335 1.404561 0.000000 19 O 5.350885 2.626084 1.407393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1917196 0.6232608 0.5867691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7231463911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000233 0.000095 0.000248 Rot= 1.000000 -0.000055 -0.000145 0.000038 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) = -0.136099471362E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377228 0.000194152 -0.000270254 2 6 0.000069710 -0.000219908 0.000494730 3 6 0.000082210 -0.000088149 -0.001320998 4 6 -0.000148756 0.000296910 0.000068060 5 6 -0.000150586 -0.000046947 -0.000509099 6 6 0.000279696 0.000189472 0.000122818 7 1 -0.000075295 0.000002857 -0.000116339 8 1 0.000118266 0.000083750 0.000060459 9 1 -0.000050655 -0.000044475 0.000021371 10 6 0.000015220 0.000078073 0.000683481 11 1 0.000003756 -0.000160272 -0.000461837 12 1 -0.000045712 0.000076930 -0.000075375 13 6 -0.000545362 -0.000662735 0.000537912 14 1 0.000028769 0.000005382 -0.000043192 15 1 -0.000046368 0.000213518 0.000663509 16 1 0.000083338 0.000056581 0.000236808 17 8 0.000369770 -0.001073060 -0.001418763 18 16 -0.000629168 0.002422937 0.001643192 19 8 0.000263937 -0.001325016 -0.000316483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422937 RMS 0.000583243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt139 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28228 NET REACTION COORDINATE UP TO THIS POINT = 26.42061 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721314 -0.063098 2.252890 2 6 0 1.313910 0.691760 1.135445 3 6 0 1.665873 -0.074521 -0.090976 4 6 0 1.313847 -1.504924 -0.112776 5 6 0 0.748106 -2.120222 0.943422 6 6 0 0.454630 -1.380399 2.166216 7 1 0 0.509965 0.502791 3.160716 8 1 0 0.494741 -3.178755 0.926621 9 1 0 0.019540 -1.936778 2.995448 10 6 0 1.509321 2.016100 1.246488 11 1 0 1.256338 2.583370 2.129915 12 1 0 1.931866 2.628019 0.462282 13 6 0 2.284495 0.484240 -1.142542 14 1 0 2.574370 1.524118 -1.186391 15 1 0 2.547728 -0.063116 -2.032569 16 1 0 1.537034 -2.044530 -1.034385 17 8 0 -1.773444 -0.615700 -2.150892 18 16 0 -2.041780 0.240555 -1.065916 19 8 0 -2.341279 1.597668 -0.860224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472978 0.000000 3 C 2.527060 1.488346 0.000000 4 C 2.833079 2.526555 1.473245 0.000000 5 C 2.438685 2.874761 2.469244 1.346926 0.000000 6 C 1.346817 2.468743 2.875298 2.438762 1.459003 7 H 1.090434 2.187180 3.498988 3.923378 3.442863 8 H 3.393766 3.961759 3.470349 2.133774 1.088563 9 H 2.134140 3.470477 3.962880 3.394522 2.185239 10 C 2.440669 1.343276 2.486768 3.779341 4.216688 11 H 2.702807 2.137866 3.487759 4.663381 4.877483 12 H 3.451641 2.141055 2.771385 4.218277 4.917172 13 C 3.777840 2.484819 1.341901 2.441178 3.673549 14 H 4.216838 2.769928 2.140315 3.452052 4.599191 15 H 4.658428 3.482594 2.132506 2.699422 4.040650 16 H 3.923985 3.499319 2.188048 1.091032 2.130695 17 O 5.091413 4.694807 4.045371 3.804735 4.265745 18 S 4.329130 4.038593 3.846618 3.900693 4.170632 19 O 4.672162 4.261898 4.409674 4.852289 5.159472 6 7 8 9 10 6 C 0.000000 7 H 2.130376 0.000000 8 H 2.184557 4.306414 0.000000 9 H 1.089260 2.493858 2.459343 0.000000 10 C 3.673483 2.636870 5.302660 4.572040 0.000000 11 H 4.044196 2.438941 5.935489 4.765559 1.079925 12 H 4.599243 3.717518 5.999964 5.559792 1.080726 13 C 4.215822 4.654817 4.571891 5.302292 2.941930 14 H 4.916247 4.919574 5.559378 5.999394 2.700976 15 H 4.872995 5.607401 4.762223 5.931551 4.019160 16 H 3.443329 5.014239 2.493670 4.307430 4.657452 17 O 4.917977 5.888817 4.602717 5.607571 5.407874 18 S 4.393885 4.944147 4.700619 5.048217 4.594571 19 O 5.083830 5.049388 5.835242 5.738640 4.409132 11 12 13 14 15 11 H 0.000000 12 H 1.799814 0.000000 13 C 4.021495 2.701036 0.000000 14 H 3.722513 2.085553 1.080415 0.000000 15 H 5.098809 3.720992 1.077516 1.798900 0.000000 16 H 5.613291 4.922258 2.639142 3.719465 2.438006 17 O 6.143202 5.574918 4.323598 4.940907 4.357967 18 S 5.155550 4.881110 4.333809 4.792795 4.700023 19 O 4.780731 4.590252 4.766257 4.927007 5.294808 16 17 18 19 16 H 0.000000 17 O 3.774574 0.000000 18 S 4.246235 1.407959 0.000000 19 O 5.323274 2.624358 1.404908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1946419 0.6224838 0.5855194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7217023444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000093 0.000138 0.000480 Rot= 1.000000 -0.000061 -0.000100 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136159379715E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145891 -0.000414310 0.000218356 2 6 -0.000148340 -0.000134621 -0.000550857 3 6 -0.000834061 -0.000129382 0.002450749 4 6 -0.000338828 -0.000289381 0.000223505 5 6 0.000041608 0.000530080 0.000373722 6 6 0.000076618 -0.000312842 -0.000236651 7 1 -0.000049432 -0.000021603 -0.000077863 8 1 -0.000026486 -0.000112447 -0.000042731 9 1 0.000080406 0.000083301 -0.000282881 10 6 0.000193786 0.000197451 -0.000296680 11 1 -0.000027603 -0.000030546 0.000058399 12 1 -0.000055354 -0.000057592 0.000073482 13 6 0.000581993 0.001184405 -0.000380545 14 1 0.000049067 0.000057197 0.000024201 15 1 0.000296239 -0.000580589 -0.001505984 16 1 0.000014183 0.000004264 0.000044434 17 8 -0.000208118 0.000723888 0.001030929 18 16 0.000534508 -0.002026370 -0.001317812 19 8 -0.000326077 0.001329097 0.000194225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450749 RMS 0.000630917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt140 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27989 NET REACTION COORDINATE UP TO THIS POINT = 26.70050 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737897 -0.067282 2.262759 2 6 0 1.317975 0.691802 1.140476 3 6 0 1.661009 -0.072176 -0.086215 4 6 0 1.297382 -1.500076 -0.114772 5 6 0 0.740299 -2.117523 0.944372 6 6 0 0.464574 -1.382929 2.173209 7 1 0 0.541744 0.495178 3.176649 8 1 0 0.477941 -3.174370 0.922684 9 1 0 0.038706 -1.941400 3.004663 10 6 0 1.510923 2.016496 1.249544 11 1 0 1.267108 2.580219 2.139046 12 1 0 1.922750 2.629968 0.461829 13 6 0 2.274434 0.486716 -1.144528 14 1 0 2.577398 1.523495 -1.181578 15 1 0 2.512664 -0.056044 -2.055508 16 1 0 1.503072 -2.034629 -1.044281 17 8 0 -1.768080 -0.617866 -2.152310 18 16 0 -2.039838 0.239227 -1.072714 19 8 0 -2.343369 1.597457 -0.865348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473844 0.000000 3 C 2.523854 1.485296 0.000000 4 C 2.831709 2.525945 1.473750 0.000000 5 C 2.437548 2.874800 2.468454 1.346614 0.000000 6 C 1.346719 2.469683 2.873069 2.437652 1.457975 7 H 1.090886 2.187966 3.495844 3.922433 3.442193 8 H 3.393726 3.962370 3.470035 2.133322 1.089141 9 H 2.133450 3.470659 3.959721 3.392625 2.183586 10 C 2.442602 1.343109 2.483814 3.777994 4.216291 11 H 2.702708 2.136785 3.484558 4.661483 4.875814 12 H 3.452880 2.140749 2.769557 4.216731 4.916271 13 C 3.778553 2.485582 1.344871 2.441797 3.674118 14 H 4.216372 2.769439 2.141437 3.452318 4.599088 15 H 4.668763 3.492974 2.145621 2.707137 4.048488 16 H 3.923322 3.498692 2.189533 1.091807 2.131534 17 O 5.106456 4.699085 4.040443 3.785091 4.257978 18 S 4.351452 4.046966 3.842710 3.883280 4.165581 19 O 4.695808 4.271883 4.407921 4.838713 5.156081 6 7 8 9 10 6 C 0.000000 7 H 2.130759 0.000000 8 H 2.184777 4.306973 0.000000 9 H 1.088379 2.493901 2.459223 0.000000 10 C 3.674791 2.639592 5.302734 4.573052 0.000000 11 H 4.043732 2.439296 5.934444 4.764798 1.080945 12 H 4.599830 3.719510 5.999184 5.559949 1.080021 13 C 4.216461 4.655626 4.572123 5.301888 2.941897 14 H 4.915884 4.918888 5.559279 5.997922 2.700143 15 H 4.882349 5.618170 4.767985 5.939727 4.027688 16 H 3.443171 5.014013 2.493764 4.306623 4.655460 17 O 4.927492 5.913709 4.586493 5.622330 5.409652 18 S 4.409023 4.978670 4.687587 5.069564 4.599942 19 O 5.099027 5.086909 5.824705 5.759755 4.416326 11 12 13 14 15 11 H 0.000000 12 H 1.801499 0.000000 13 C 4.022353 2.701406 0.000000 14 H 3.722912 2.086536 1.080773 0.000000 15 H 5.108383 3.728222 1.086842 1.806346 0.000000 16 H 5.611245 4.919650 2.638604 3.719310 2.440626 17 O 6.152711 5.568157 4.310179 4.940742 4.318539 18 S 5.170255 4.875712 4.321961 4.793752 4.666727 19 O 4.798725 4.585548 4.757709 4.931473 5.266080 16 17 18 19 16 H 0.000000 17 O 3.733013 0.000000 18 S 4.209922 1.404987 0.000000 19 O 5.293314 2.625810 1.407096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1970554 0.6220835 0.5846288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7177090055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000341 0.000095 0.000058 Rot= 1.000000 -0.000068 -0.000178 0.000044 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) = -0.135967249416E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279155 0.000428739 0.000320422 2 6 0.000117507 -0.000365709 0.001009006 3 6 0.000668776 -0.000115319 -0.003296142 4 6 -0.000107563 0.000207451 -0.000353871 5 6 -0.000347521 -0.000332803 -0.000218236 6 6 0.000347538 0.000040790 0.000102919 7 1 -0.000066282 -0.000136124 -0.000313879 8 1 0.000088757 0.000091069 0.000082904 9 1 -0.000145247 -0.000111205 0.000114445 10 6 -0.000000542 0.000399545 0.000796727 11 1 -0.000029638 -0.000022698 -0.000468332 12 1 0.000023297 0.000148937 -0.000069434 13 6 -0.000479796 -0.001440720 -0.001161581 14 1 -0.000001693 -0.000371504 -0.000163064 15 1 -0.000451200 0.001335315 0.003228866 16 1 0.000105646 0.000210635 0.000476554 17 8 0.000330274 -0.000879018 -0.001139911 18 16 -0.000536979 0.001935979 0.001315562 19 8 0.000205512 -0.001023361 -0.000262956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296142 RMS 0.000840868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt141 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27965 NET REACTION COORDINATE UP TO THIS POINT = 26.98014 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752939 -0.069700 2.272751 2 6 0 1.321460 0.691416 1.146071 3 6 0 1.650616 -0.068772 -0.091199 4 6 0 1.281118 -1.495534 -0.118111 5 6 0 0.732492 -2.114958 0.945004 6 6 0 0.474700 -1.384447 2.181029 7 1 0 0.569483 0.488996 3.191330 8 1 0 0.464357 -3.170351 0.921905 9 1 0 0.058452 -1.945853 3.016747 10 6 0 1.513796 2.016170 1.257361 11 1 0 1.277180 2.578537 2.147968 12 1 0 1.916092 2.633309 0.466688 13 6 0 2.264821 0.490440 -1.146545 14 1 0 2.570514 1.525503 -1.185134 15 1 0 2.510939 -0.052961 -2.040547 16 1 0 1.475329 -2.028027 -1.050487 17 8 0 -1.765957 -0.621207 -2.157190 18 16 0 -2.037321 0.238070 -1.075851 19 8 0 -2.341168 1.595495 -0.873174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473744 0.000000 3 C 2.528652 1.488982 0.000000 4 C 2.833407 2.526368 1.474077 0.000000 5 C 2.438525 2.874551 2.470535 1.347179 0.000000 6 C 1.346992 2.469281 2.876943 2.438995 1.458719 7 H 1.090681 2.188499 3.500707 3.923924 3.442837 8 H 3.394421 3.962085 3.471798 2.133950 1.089167 9 H 2.134430 3.471283 3.964561 3.394854 2.185187 10 C 2.441470 1.343262 2.486829 3.778641 4.215949 11 H 2.702510 2.137050 3.487344 4.661886 4.875725 12 H 3.452687 2.141517 2.771814 4.218118 4.916882 13 C 3.780361 2.487250 1.343027 2.443244 3.675692 14 H 4.219623 2.773149 2.141172 3.453656 4.600953 15 H 4.657830 3.481881 2.130813 2.699859 4.040819 16 H 3.924385 3.499130 2.188524 1.091142 2.131044 17 O 5.125756 4.708148 4.030691 3.769211 4.254074 18 S 4.369601 4.052638 3.829435 3.864542 4.158421 19 O 4.716271 4.278966 4.394952 4.821362 5.149817 6 7 8 9 10 6 C 0.000000 7 H 2.130605 0.000000 8 H 2.185166 4.307222 0.000000 9 H 1.089432 2.494017 2.460186 0.000000 10 C 3.673837 2.638981 5.302250 4.572865 0.000000 11 H 4.043551 2.440414 5.934106 4.765520 1.079547 12 H 4.599885 3.719557 5.999768 5.560787 1.080679 13 C 4.218114 4.657395 4.574008 5.304393 2.944598 14 H 4.918465 4.922591 5.561164 6.001380 2.706140 15 H 4.872456 5.606737 4.762640 5.930763 4.018930 16 H 3.443567 5.014875 2.493451 4.307747 4.656519 17 O 4.941986 5.940833 4.577473 5.643826 5.419566 18 S 4.421548 5.006718 4.676190 5.090298 4.606078 19 O 5.112468 5.120197 5.814341 5.781937 4.424578 11 12 13 14 15 11 H 0.000000 12 H 1.799419 0.000000 13 C 4.023605 2.704814 0.000000 14 H 3.727085 2.093805 1.079950 0.000000 15 H 5.098098 3.722380 1.074755 1.796338 0.000000 16 H 5.611578 4.921802 2.641060 3.720904 2.439998 17 O 6.167124 5.570825 4.301666 4.935406 4.316057 18 S 5.182346 4.872994 4.310118 4.785559 4.658542 19 O 4.815196 4.582199 4.744577 4.922077 5.255769 16 17 18 19 16 H 0.000000 17 O 3.702684 0.000000 18 S 4.180257 1.407583 0.000000 19 O 5.265643 2.625515 1.405704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1990612 0.6217916 0.5839133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7130286261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000001 0.000082 0.000497 Rot= 1.000000 -0.000047 -0.000085 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) = -0.136228200505E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387662 -0.000390501 -0.000139005 2 6 -0.000213085 -0.000392350 -0.000764183 3 6 -0.000544189 -0.000047350 0.002107443 4 6 -0.000417643 0.000206903 0.000204598 5 6 -0.000073318 0.000481419 -0.000209315 6 6 0.000345516 -0.000097615 -0.000003955 7 1 -0.000042617 -0.000032265 -0.000295734 8 1 0.000158983 0.000142187 0.000057369 9 1 0.000017407 0.000162208 -0.000375850 10 6 0.000143998 0.000005948 -0.000348441 11 1 -0.000050200 0.000128489 0.000227805 12 1 -0.000024872 -0.000123937 0.000054680 13 6 -0.000222633 0.000864872 0.002070010 14 1 -0.000064324 0.000303804 0.000088114 15 1 0.000516380 -0.001251116 -0.002714560 16 1 0.000094795 0.000003120 0.000131866 17 8 -0.000140536 0.000579725 0.000757532 18 16 0.000253726 -0.000996412 -0.000838144 19 8 -0.000125050 0.000452869 -0.000010230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714560 RMS 0.000653965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt142 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 27.24933 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770549 -0.073003 2.280162 2 6 0 1.324750 0.691826 1.149411 3 6 0 1.645752 -0.067396 -0.086545 4 6 0 1.262945 -1.489266 -0.122650 5 6 0 0.723777 -2.111288 0.943318 6 6 0 0.487337 -1.386030 2.186999 7 1 0 0.604481 0.482105 3.204261 8 1 0 0.449034 -3.163979 0.919190 9 1 0 0.083099 -1.949605 3.026410 10 6 0 1.515013 2.016680 1.260283 11 1 0 1.291959 2.576737 2.158670 12 1 0 1.905701 2.635148 0.465793 13 6 0 2.262399 0.490739 -1.140266 14 1 0 2.578064 1.524149 -1.172796 15 1 0 2.489686 -0.049127 -2.053778 16 1 0 1.438990 -2.016270 -1.062287 17 8 0 -1.762216 -0.623053 -2.158598 18 16 0 -2.037956 0.236497 -1.081022 19 8 0 -2.343992 1.594116 -0.880768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473329 0.000000 3 C 2.523353 1.485614 0.000000 4 C 2.832271 2.525692 1.472942 0.000000 5 C 2.438020 2.874211 2.467418 1.346811 0.000000 6 C 1.346451 2.468874 2.872234 2.438586 1.458988 7 H 1.090726 2.187505 3.495082 3.922781 3.442641 8 H 3.392602 3.960696 3.468784 2.133670 1.088221 9 H 2.133333 3.470156 3.959177 3.394190 2.185379 10 C 2.441547 1.343030 2.484836 3.777261 4.215049 11 H 2.703285 2.138356 3.486775 4.662364 4.876216 12 H 3.451751 2.140406 2.770630 4.215470 4.914634 13 C 3.773957 2.482387 1.342422 2.440260 3.671406 14 H 4.211998 2.766985 2.140599 3.451524 4.597034 15 H 4.662514 3.488053 2.140693 2.703359 4.043949 16 H 3.923654 3.498349 2.189277 1.091624 2.131433 17 O 5.140043 4.711814 4.026959 3.747934 4.244630 18 S 4.391019 4.060782 3.827667 3.846126 4.151772 19 O 4.740371 4.288988 4.394253 4.805411 5.144755 6 7 8 9 10 6 C 0.000000 7 H 2.130369 0.000000 8 H 2.184012 4.305768 0.000000 9 H 1.088869 2.493327 2.459469 0.000000 10 C 3.673331 2.638757 5.300178 4.571761 0.000000 11 H 4.043729 2.439953 5.933182 4.764670 1.081904 12 H 4.598280 3.718598 5.996442 5.558650 1.079979 13 C 4.212340 4.650127 4.570188 5.297718 2.941041 14 H 4.912078 4.913198 5.557672 5.993759 2.700470 15 H 4.876567 5.610988 4.764988 5.933952 4.024991 16 H 3.443937 5.014151 2.494694 4.308170 4.654546 17 O 4.952458 5.965139 4.562753 5.661205 5.421916 18 S 4.437303 5.040481 4.663604 5.113601 4.612413 19 O 5.129218 5.159216 5.803473 5.806441 4.433348 11 12 13 14 15 11 H 0.000000 12 H 1.801645 0.000000 13 C 4.021955 2.702804 0.000000 14 H 3.722993 2.090781 1.081036 0.000000 15 H 5.106313 3.727547 1.085182 1.805308 0.000000 16 H 5.611764 4.918184 2.639920 3.720789 2.440629 17 O 6.181055 5.563893 4.298262 4.941691 4.291741 18 S 5.201987 4.868120 4.308272 4.793131 4.639760 19 O 4.839821 4.577866 4.743798 4.931207 5.238381 16 17 18 19 16 H 0.000000 17 O 3.659327 0.000000 18 S 4.143002 1.405713 0.000000 19 O 5.232474 2.624338 1.406018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2030119 0.6211282 0.5826880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7599608008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000033 0.000125 0.000215 Rot= 1.000000 -0.000064 -0.000157 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136286343891E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481867 0.000283121 0.000644567 2 6 -0.000097765 -0.000141304 0.001092152 3 6 -0.000272141 -0.000348799 -0.000598635 4 6 -0.000574771 -0.000517111 0.000087952 5 6 -0.000198815 0.000358213 0.000374265 6 6 0.000321819 -0.000549436 -0.000238242 7 1 -0.000191538 -0.000056997 -0.000243363 8 1 -0.000039302 -0.000298745 -0.000073060 9 1 -0.000133753 -0.000043604 -0.000207334 10 6 0.000139254 0.000700039 0.000953983 11 1 -0.000090536 -0.000390304 -0.000889632 12 1 0.000034447 0.000182055 -0.000088329 13 6 0.000494018 0.000035796 -0.003217896 14 1 0.000112364 -0.000450599 -0.000072232 15 1 -0.000140209 0.001039899 0.002200276 16 1 0.000168777 0.000154444 0.000361158 17 8 0.000252599 -0.000611033 -0.000664196 18 16 -0.000212700 0.000534328 0.000599211 19 8 -0.000053616 0.000120036 -0.000020644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217896 RMS 0.000663371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt143 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27958 NET REACTION COORDINATE UP TO THIS POINT = 27.52892 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787855 -0.076852 2.292089 2 6 0 1.329656 0.691399 1.157078 3 6 0 1.638867 -0.063906 -0.087509 4 6 0 1.247695 -1.485135 -0.123233 5 6 0 0.716055 -2.109152 0.945246 6 6 0 0.496987 -1.388862 2.194476 7 1 0 0.633798 0.474441 3.220191 8 1 0 0.432000 -3.160688 0.915406 9 1 0 0.097438 -1.955473 3.033660 10 6 0 1.515238 2.017109 1.266231 11 1 0 1.291574 2.575274 2.160515 12 1 0 1.895706 2.638803 0.468286 13 6 0 2.251328 0.494469 -1.146901 14 1 0 2.574055 1.524604 -1.177545 15 1 0 2.478483 -0.044964 -2.052037 16 1 0 1.411993 -2.008468 -1.066469 17 8 0 -1.759986 -0.626148 -2.163501 18 16 0 -2.036014 0.235587 -1.086121 19 8 0 -2.341832 1.593648 -0.886796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473774 0.000000 3 C 2.527227 1.488319 0.000000 4 C 2.833460 2.526503 1.474512 0.000000 5 C 2.439136 2.874799 2.470060 1.346732 0.000000 6 C 1.347405 2.469214 2.875213 2.438156 1.458555 7 H 1.090426 2.188087 3.498694 3.923683 3.443413 8 H 3.395870 3.962672 3.471661 2.133450 1.089635 9 H 2.134436 3.470714 3.961784 3.392681 2.183524 10 C 2.442570 1.343079 2.485663 3.777288 4.215182 11 H 2.702742 2.134788 3.484177 4.658793 4.873597 12 H 3.453749 2.141782 2.771193 4.216240 4.915501 13 C 3.780849 2.489293 1.345066 2.444178 3.676001 14 H 4.218238 2.773666 2.141522 3.453887 4.600281 15 H 4.661617 3.487184 2.136512 2.703557 4.043604 16 H 3.924360 3.498603 2.188871 1.091130 2.131071 17 O 5.161928 4.723141 4.022196 3.734527 4.241979 18 S 4.414086 4.070312 3.819905 3.830246 4.147064 19 O 4.763489 4.297824 4.385466 4.790265 5.139823 6 7 8 9 10 6 C 0.000000 7 H 2.131362 0.000000 8 H 2.186232 4.308935 0.000000 9 H 1.088540 2.495387 2.459975 0.000000 10 C 3.674114 2.640970 5.301516 4.573333 0.000000 11 H 4.043129 2.443170 5.932151 4.766131 1.077644 12 H 4.599808 3.721540 5.998037 5.560781 1.080730 13 C 4.217753 4.657069 4.574192 5.302693 2.946773 14 H 4.916606 4.920113 5.560648 5.998234 2.708449 15 H 4.874962 5.609726 4.764614 5.931589 4.023791 16 H 3.443095 5.014566 2.493155 4.306033 4.653753 17 O 4.966651 5.993800 4.550644 5.676937 5.429269 18 S 4.451656 5.072403 4.651009 5.130785 4.617226 19 O 5.142810 5.193683 5.791872 5.823768 4.437549 11 12 13 14 15 11 H 0.000000 12 H 1.797958 0.000000 13 C 4.023665 2.708037 0.000000 14 H 3.727105 2.100085 1.079940 0.000000 15 H 5.100980 3.727501 1.077895 1.799281 0.000000 16 H 5.607015 4.917985 2.641145 3.720930 2.442150 17 O 6.185324 5.563298 4.287178 4.937788 4.279582 18 S 5.204577 4.863132 4.295581 4.787762 4.625191 19 O 4.842657 4.570046 4.730007 4.924961 5.222861 16 17 18 19 16 H 0.000000 17 O 3.629840 0.000000 18 S 4.113991 1.406956 0.000000 19 O 5.205644 2.626027 1.406267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2043651 0.6204359 0.5816093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6934170422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000287 0.000055 0.000197 Rot= 1.000000 -0.000048 -0.000098 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) = -0.136504158914E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280890 -0.000772832 -0.000305997 2 6 0.000175897 -0.000732191 -0.000848124 3 6 0.000326714 0.000353244 -0.000832373 4 6 -0.000028712 0.000828634 -0.000172971 5 6 -0.000383437 0.000112852 -0.000124848 6 6 0.000462364 0.000469165 -0.000063106 7 1 -0.000111819 -0.000062645 -0.000197482 8 1 0.000240454 0.000341012 0.000208452 9 1 -0.000084020 0.000015942 0.000080836 10 6 0.000078478 -0.000186497 -0.000916510 11 1 -0.000155034 0.000712658 0.001058098 12 1 0.000030859 -0.000199762 0.000039319 13 6 -0.000996124 -0.000547074 0.003121841 14 1 -0.000064678 0.000195281 -0.000042264 15 1 0.000090613 -0.000554999 -0.001048603 16 1 0.000157127 -0.000020021 0.000130306 17 8 -0.000009436 0.000235718 0.000288477 18 16 -0.000031955 -0.000013039 -0.000233482 19 8 0.000021818 -0.000175445 -0.000141569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121841 RMS 0.000591728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt144 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27167 NET REACTION COORDINATE UP TO THIS POINT = 27.80059 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805100 -0.081250 2.298625 2 6 0 1.331255 0.691126 1.158730 3 6 0 1.630374 -0.061864 -0.087847 4 6 0 1.228477 -1.478406 -0.128299 5 6 0 0.708022 -2.105312 0.944804 6 6 0 0.510503 -1.391158 2.201355 7 1 0 0.667707 0.465627 3.232155 8 1 0 0.420772 -3.154209 0.917209 9 1 0 0.124220 -1.960365 3.046233 10 6 0 1.513610 2.017593 1.268919 11 1 0 1.306796 2.574374 2.175456 12 1 0 1.881147 2.640939 0.466782 13 6 0 2.248954 0.494402 -1.139525 14 1 0 2.580701 1.522567 -1.168926 15 1 0 2.463795 -0.042849 -2.054731 16 1 0 1.376773 -1.997980 -1.076238 17 8 0 -1.755122 -0.628092 -2.164604 18 16 0 -2.035541 0.234689 -1.089745 19 8 0 -2.342535 1.592552 -0.895181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474030 0.000000 3 C 2.525213 1.486748 0.000000 4 C 2.832182 2.524654 1.473007 0.000000 5 C 2.437023 2.873021 2.468356 1.347381 0.000000 6 C 1.346146 2.469131 2.874297 2.439342 1.458749 7 H 1.090610 2.188661 3.496768 3.922547 3.441413 8 H 3.391032 3.959030 3.469276 2.133961 1.087869 9 H 2.133914 3.471311 3.961725 3.395485 2.185826 10 C 2.442831 1.343470 2.485677 3.775650 4.213356 11 H 2.705403 2.140316 3.489555 4.662451 4.875704 12 H 3.453091 2.140781 2.770495 4.212968 4.912395 13 C 3.773190 2.482508 1.340932 2.440476 3.671160 14 H 4.212944 2.769547 2.140625 3.452138 4.597422 15 H 4.658804 3.485355 2.136255 2.701477 4.041498 16 H 3.923056 3.496920 2.188556 1.091118 2.131516 17 O 5.174379 4.723412 4.011872 3.710989 4.232928 18 S 4.432845 4.074223 3.811912 3.809578 4.140305 19 O 4.786399 4.304399 4.378685 4.771898 5.134747 6 7 8 9 10 6 C 0.000000 7 H 2.129534 0.000000 8 H 2.182987 4.303855 0.000000 9 H 1.089508 2.493067 2.458851 0.000000 10 C 3.673588 2.641675 5.297692 4.573117 0.000000 11 H 4.044774 2.443739 5.931685 4.766612 1.083783 12 H 4.598393 3.721788 5.993273 5.559888 1.080308 13 C 4.211773 4.648952 4.569986 5.297258 2.943033 14 H 4.912669 4.913876 5.557832 5.994387 2.706810 15 H 4.873147 5.606749 4.763080 5.930456 4.024291 16 H 3.444020 5.013421 2.494922 4.308720 4.652238 17 O 4.977643 6.015923 4.540194 5.697342 5.428936 18 S 4.467332 5.102911 4.641764 5.156466 4.619364 19 O 5.160512 5.231291 5.783802 5.851738 4.442279 11 12 13 14 15 11 H 0.000000 12 H 1.803850 0.000000 13 C 4.025300 2.706127 0.000000 14 H 3.730150 2.101350 1.080761 0.000000 15 H 5.107150 3.728300 1.082773 1.802455 0.000000 16 H 5.611135 4.914761 2.641340 3.721866 2.441640 17 O 6.202198 5.552766 4.282921 4.941262 4.260733 18 S 5.225599 4.853170 4.292648 4.793181 4.610016 19 O 4.869332 4.559994 4.727304 4.931336 5.207677 16 17 18 19 16 H 0.000000 17 O 3.587465 0.000000 18 S 4.077853 1.406538 0.000000 19 O 5.172809 2.624452 1.405664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2086648 0.6202816 0.5808275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7757846313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000057 0.000063 0.000413 Rot= 1.000000 -0.000054 -0.000138 0.000035 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) = -0.136488353882E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727615 0.000828054 0.000303191 2 6 -0.000249704 0.000350175 0.001024311 3 6 -0.001053537 -0.000754488 0.002063153 4 6 -0.000796659 -0.000795229 0.000682050 5 6 0.000131600 0.000659009 -0.000266797 6 6 0.000109736 -0.000809576 -0.000129379 7 1 -0.000138940 0.000101213 -0.000277866 8 1 -0.000063552 -0.000483672 -0.000177778 9 1 0.000030357 0.000131151 -0.000438807 10 6 0.000021444 0.000401894 0.001474052 11 1 0.000068574 -0.000923990 -0.001725222 12 1 -0.000074984 0.000089609 0.000125217 13 6 0.000974648 0.000945475 -0.003697560 14 1 0.000095286 -0.000264009 0.000107828 15 1 0.000116016 0.000488492 0.000903906 16 1 0.000130612 -0.000017960 0.000115898 17 8 0.000117887 -0.000149687 -0.000077750 18 16 -0.000016281 -0.000270751 -0.000028588 19 8 -0.000130118 0.000474292 0.000020142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697560 RMS 0.000786592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt145 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28163 NET REACTION COORDINATE UP TO THIS POINT = 28.08222 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824551 -0.083895 2.309068 2 6 0 1.337819 0.690936 1.166418 3 6 0 1.626698 -0.060162 -0.084095 4 6 0 1.212628 -1.474195 -0.129163 5 6 0 0.698472 -2.102633 0.944522 6 6 0 0.521680 -1.392836 2.207376 7 1 0 0.700846 0.460395 3.245342 8 1 0 0.399902 -3.149946 0.911213 9 1 0 0.143377 -1.964257 3.053084 10 6 0 1.514270 2.017771 1.274591 11 1 0 1.302641 2.573091 2.172083 12 1 0 1.872391 2.644121 0.470557 13 6 0 2.241901 0.497126 -1.142688 14 1 0 2.583357 1.521813 -1.163955 15 1 0 2.452562 -0.037332 -2.056284 16 1 0 1.345394 -1.988678 -1.083202 17 8 0 -1.752911 -0.630459 -2.168801 18 16 0 -2.036013 0.233294 -1.095829 19 8 0 -2.343744 1.591771 -0.901468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472907 0.000000 3 C 2.524131 1.487072 0.000000 4 C 2.833462 2.526261 1.474101 0.000000 5 C 2.439915 2.874375 2.468065 1.346139 0.000000 6 C 1.347368 2.468154 2.871920 2.437918 1.459406 7 H 1.090029 2.186505 3.494758 3.923244 3.444254 8 H 3.396320 3.961968 3.470221 2.133319 1.089549 9 H 2.133851 3.469330 3.958246 3.392662 2.184791 10 C 2.441896 1.342880 2.485252 3.775625 4.213336 11 H 2.703130 2.134270 3.482725 4.656647 4.871788 12 H 3.452559 2.141243 2.771489 4.213725 4.912678 13 C 3.776386 2.487348 1.345237 2.443919 3.673876 14 H 4.211127 2.769903 2.141014 3.453369 4.597290 15 H 4.659280 3.486952 2.138247 2.704774 4.043159 16 H 3.925172 3.498740 2.190096 1.092021 2.131469 17 O 5.195513 4.735228 4.011607 3.696814 4.227216 18 S 4.458336 4.087780 3.811191 3.795212 4.134851 19 O 4.811807 4.317588 4.377373 4.758612 5.129461 6 7 8 9 10 6 C 0.000000 7 H 2.131652 0.000000 8 H 2.186847 4.309673 0.000000 9 H 1.088511 2.495330 2.461559 0.000000 10 C 3.672542 2.640253 5.298977 4.571535 0.000000 11 H 4.042243 2.444898 5.929408 4.765248 1.076410 12 H 4.597607 3.720297 5.994465 5.558425 1.080295 13 C 4.213555 4.650914 4.573030 5.297802 2.947041 14 H 4.910353 4.910433 5.558699 5.990793 2.708400 15 H 4.872832 5.605665 4.765272 5.928829 4.024745 16 H 3.444044 5.014947 2.494031 4.307471 4.651811 17 O 4.990582 6.043494 4.524257 5.713406 5.435490 18 S 4.482997 5.136899 4.626901 5.176142 4.626853 19 O 5.175272 5.267406 5.770380 5.871080 4.449830 11 12 13 14 15 11 H 0.000000 12 H 1.795787 0.000000 13 C 4.022381 2.710846 0.000000 14 H 3.724858 2.106342 1.080291 0.000000 15 H 5.100560 3.729842 1.079204 1.801192 0.000000 16 H 5.604324 4.914746 2.643196 3.723255 2.445498 17 O 6.200194 5.552648 4.275849 4.944210 4.248584 18 S 5.224989 4.851936 4.286299 4.796197 4.598155 19 O 4.868863 4.556939 4.720655 4.934584 5.195396 16 17 18 19 16 H 0.000000 17 O 3.552854 0.000000 18 S 4.046138 1.406231 0.000000 19 O 5.144160 2.625552 1.406390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2111039 0.6190436 0.5791980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7239098916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000240 0.000129 0.000137 Rot= 1.000000 -0.000049 -0.000102 0.000024 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) = -0.136640900250E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035406 -0.001086264 0.000056863 2 6 0.000232089 -0.000566577 -0.000559639 3 6 0.000712521 0.000561228 -0.002220127 4 6 0.000068557 0.000704107 -0.000834227 5 6 -0.000525429 -0.000061713 0.000984872 6 6 0.000441500 0.000199576 -0.000298132 7 1 -0.000167946 -0.000079747 0.000077459 8 1 0.000153290 0.000345700 0.000202385 9 1 -0.000125850 -0.000074941 -0.000013704 10 6 0.000037915 -0.000152909 -0.001387928 11 1 -0.000196866 0.000930221 0.001666297 12 1 0.000151621 -0.000084499 -0.000201153 13 6 -0.000892884 -0.000700718 0.002702820 14 1 -0.000071314 0.000011619 -0.000175711 15 1 -0.000008306 -0.000235856 -0.000394527 16 1 0.000185998 0.000231573 0.000477663 17 8 0.000164994 -0.000254369 -0.000275967 18 16 -0.000251649 0.000634710 0.000340998 19 8 0.000056352 -0.000321141 -0.000148240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702820 RMS 0.000680283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt146 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27492 NET REACTION COORDINATE UP TO THIS POINT = 28.35714 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842334 -0.089954 2.317483 2 6 0 1.338722 0.690393 1.168703 3 6 0 1.617862 -0.056831 -0.087272 4 6 0 1.193785 -1.467463 -0.132938 5 6 0 0.691354 -2.099173 0.946538 6 6 0 0.533709 -1.396849 2.214025 7 1 0 0.736115 0.448670 3.261067 8 1 0 0.386856 -3.143950 0.912465 9 1 0 0.164679 -1.972274 3.061728 10 6 0 1.508171 2.018666 1.275309 11 1 0 1.313668 2.571440 2.187703 12 1 0 1.850399 2.646981 0.465075 13 6 0 2.239245 0.497583 -1.138952 14 1 0 2.590579 1.519036 -1.160653 15 1 0 2.440297 -0.035463 -2.058262 16 1 0 1.313438 -1.978118 -1.088665 17 8 0 -1.747781 -0.633113 -2.170056 18 16 0 -2.034760 0.233148 -1.098596 19 8 0 -2.341468 1.591702 -0.909328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474801 0.000000 3 C 2.526932 1.487863 0.000000 4 C 2.832951 2.524207 1.473706 0.000000 5 C 2.437057 2.872303 2.469483 1.347874 0.000000 6 C 1.346822 2.469276 2.875240 2.439042 1.457612 7 H 1.091673 2.190788 3.499197 3.924322 3.442463 8 H 3.392407 3.959027 3.470613 2.134153 1.088778 9 H 2.134536 3.471558 3.961927 3.394081 2.183464 10 C 2.444533 1.343274 2.485226 3.772943 4.210924 11 H 2.705922 2.139468 3.489391 4.659665 4.872616 12 H 3.455203 2.141295 2.769434 4.209206 4.909295 13 C 3.774056 2.484631 1.341462 2.442633 3.672653 14 H 4.212201 2.771226 2.140486 3.453463 4.597690 15 H 4.658712 3.486207 2.135804 2.703939 4.043084 16 H 3.922874 3.495326 2.187877 1.090183 2.131595 17 O 5.209772 4.735555 3.999706 3.674071 4.220411 18 S 4.477909 4.090245 3.801121 3.774663 4.129649 19 O 4.834963 4.321385 4.366890 4.739122 5.124920 6 7 8 9 10 6 C 0.000000 7 H 2.131480 0.000000 8 H 2.183572 4.306371 0.000000 9 H 1.088989 2.495445 2.457950 0.000000 10 C 3.673760 2.646543 5.295432 4.574261 0.000000 11 H 4.044298 2.447821 5.928818 4.767539 1.084367 12 H 4.598377 3.727167 5.989741 5.560736 1.080916 13 C 4.211909 4.649942 4.571697 5.296199 2.945644 14 H 4.911369 4.912873 5.558565 5.991889 2.712037 15 H 4.872462 5.606593 4.764927 5.928235 4.025046 16 H 3.442907 5.014256 2.494441 4.306442 4.647642 17 O 5.000866 6.069356 4.512528 5.729086 5.431731 18 S 4.497487 5.170190 4.616642 5.197088 4.623404 19 O 5.191668 5.307563 5.760995 5.895081 4.446871 11 12 13 14 15 11 H 0.000000 12 H 1.805888 0.000000 13 C 4.027928 2.709985 0.000000 14 H 3.734908 2.112609 1.080404 0.000000 15 H 5.108175 3.729707 1.081522 1.801320 0.000000 16 H 5.606519 4.908562 2.643623 3.723756 2.446188 17 O 6.215439 5.536229 4.270600 4.946919 4.231983 18 S 5.242074 4.833852 4.282368 4.801158 4.584675 19 O 4.889939 4.535895 4.715162 4.938981 5.180057 16 17 18 19 16 H 0.000000 17 O 3.514186 0.000000 18 S 4.012509 1.407406 0.000000 19 O 5.112153 2.625205 1.405546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2143753 0.6190986 0.5786712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7622882437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000061 -0.000018 0.000363 Rot= 1.000000 -0.000062 -0.000123 0.000023 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) = -0.136662950420E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660825 0.000612624 0.000013496 2 6 -0.000262529 -0.000134091 0.000574970 3 6 -0.001052412 -0.000814100 0.002408162 4 6 -0.000617503 -0.000348383 0.001257953 5 6 0.000045109 0.000450265 -0.001665773 6 6 0.000317190 0.000292407 0.000447744 7 1 -0.000080420 -0.000202518 -0.000885199 8 1 0.000164942 -0.000112550 -0.000041105 9 1 0.000003900 0.000117871 -0.000072093 10 6 0.000006144 0.000587578 0.001736062 11 1 0.000191658 -0.000903316 -0.002020701 12 1 -0.000198705 -0.000095100 0.000442059 13 6 0.000608574 0.000637455 -0.002275826 14 1 0.000026637 -0.000063619 0.000078261 15 1 0.000128209 0.000183817 0.000373510 16 1 0.000099927 -0.000274129 -0.000285871 17 8 -0.000044457 0.000392789 0.000555458 18 16 0.000145025 -0.000880986 -0.000630592 19 8 -0.000142115 0.000553987 -0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408162 RMS 0.000749172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt147 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28015 NET REACTION COORDINATE UP TO THIS POINT = 28.63729 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860294 -0.092621 2.324112 2 6 0 1.343884 0.690060 1.174224 3 6 0 1.613667 -0.056124 -0.082684 4 6 0 1.177193 -1.462668 -0.134828 5 6 0 0.681438 -2.095900 0.944452 6 6 0 0.548187 -1.397809 2.220968 7 1 0 0.766298 0.442769 3.267272 8 1 0 0.369785 -3.138147 0.909832 9 1 0 0.194367 -1.975732 3.074247 10 6 0 1.508742 2.018681 1.282046 11 1 0 1.310726 2.571213 2.184676 12 1 0 1.842534 2.650010 0.471956 13 6 0 2.234372 0.498205 -1.138399 14 1 0 2.596257 1.516320 -1.153846 15 1 0 2.429086 -0.032615 -2.058484 16 1 0 1.278044 -1.968022 -1.098726 17 8 0 -1.743906 -0.634621 -2.172188 18 16 0 -2.036045 0.231866 -1.104407 19 8 0 -2.344158 1.591085 -0.916872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472648 0.000000 3 C 2.522215 1.486402 0.000000 4 C 2.832639 2.525004 1.473634 0.000000 5 C 2.438970 2.872838 2.466727 1.345958 0.000000 6 C 1.345944 2.467388 2.870919 2.439186 1.461019 7 H 1.088590 2.185316 3.491293 3.920945 3.442024 8 H 3.393525 3.959033 3.468601 2.133179 1.088396 9 H 2.133605 3.469571 3.957969 3.395195 2.188082 10 C 2.442127 1.343145 2.485621 3.773229 4.210484 11 H 2.705244 2.135615 3.483618 4.655119 4.869918 12 H 3.452145 2.140849 2.771852 4.210105 4.908671 13 C 3.771757 2.485559 1.344280 2.443319 3.671410 14 H 4.206952 2.769666 2.141367 3.453478 4.595380 15 H 4.655304 3.485731 2.137580 2.704208 4.040921 16 H 3.925234 3.498005 2.190968 1.093001 2.132339 17 O 5.224207 4.742120 3.996747 3.656408 4.210829 18 S 4.499869 4.101954 3.800954 3.759844 4.123231 19 O 4.858740 4.334303 4.367327 4.726195 5.119826 6 7 8 9 10 6 C 0.000000 7 H 2.128392 0.000000 8 H 2.186248 4.305543 0.000000 9 H 1.089619 2.492692 2.463061 0.000000 10 C 3.671055 2.641182 5.294209 4.571095 0.000000 11 H 4.041772 2.449222 5.925149 4.765743 1.076682 12 H 4.595564 3.720751 5.988613 5.557505 1.079925 13 C 4.209921 4.644163 4.571104 5.294183 2.949058 14 H 4.906740 4.903829 5.556978 5.986675 2.714521 15 H 4.869830 5.599511 4.764027 5.925757 4.026660 16 H 3.446476 5.013555 2.495683 4.311394 4.649205 17 O 5.013578 6.086840 4.498242 5.751571 5.436127 18 S 4.515774 5.197036 4.604581 5.225838 4.631780 19 O 5.210104 5.338597 5.750475 5.924131 4.456784 11 12 13 14 15 11 H 0.000000 12 H 1.795115 0.000000 13 C 4.024092 2.716072 0.000000 14 H 3.729761 2.120515 1.080628 0.000000 15 H 5.102456 3.734119 1.079926 1.801531 0.000000 16 H 5.602362 4.910388 2.645452 3.725770 2.447823 17 O 6.212119 5.535598 4.263651 4.949806 4.217725 18 S 5.243233 4.834844 4.278850 4.807337 4.573578 19 O 4.892692 4.536359 4.712367 4.946660 5.169482 16 17 18 19 16 H 0.000000 17 O 3.473106 0.000000 18 S 3.977779 1.405810 0.000000 19 O 5.081404 2.624860 1.406265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2181472 0.6179744 0.5771171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7793908890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000109 0.000110 0.000200 Rot= 1.000000 -0.000036 -0.000116 0.000024 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) = -0.136741811883E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394134 0.000032744 0.000228241 2 6 0.000116675 0.000192937 -0.000173686 3 6 0.000590561 0.000509685 -0.001848205 4 6 -0.000212745 0.000218920 -0.001169155 5 6 -0.000222026 0.000329128 0.002160002 6 6 -0.000005672 -0.001896752 -0.001119265 7 1 -0.000159539 0.000468656 0.000779522 8 1 -0.000090458 -0.000131423 0.000038347 9 1 -0.000038047 0.000115929 -0.000638018 10 6 -0.000043515 -0.000525842 -0.001395439 11 1 -0.000176563 0.000690572 0.001579666 12 1 0.000214996 0.000018178 -0.000354851 13 6 -0.000405892 -0.000268357 0.001345817 14 1 -0.000157990 -0.000163576 -0.000088796 15 1 0.000049268 -0.000098492 -0.000150610 16 1 0.000191745 0.000435409 0.000888534 17 8 0.000293075 -0.000591756 -0.000624681 18 16 -0.000365726 0.000861532 0.000645808 19 8 0.000027720 -0.000197490 -0.000103230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160002 RMS 0.000694324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt148 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27610 NET REACTION COORDINATE UP TO THIS POINT = 28.91339 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881022 -0.097457 2.334754 2 6 0 1.347015 0.690213 1.178372 3 6 0 1.607160 -0.052845 -0.084073 4 6 0 1.159491 -1.456099 -0.136798 5 6 0 0.674283 -2.092809 0.947153 6 6 0 0.556994 -1.402281 2.223804 7 1 0 0.807845 0.433688 3.287307 8 1 0 0.352069 -3.133189 0.907809 9 1 0 0.207615 -1.983068 3.074383 10 6 0 1.503750 2.019880 1.282840 11 1 0 1.320977 2.568651 2.198696 12 1 0 1.820352 2.653623 0.466180 13 6 0 2.232220 0.498857 -1.136219 14 1 0 2.602910 1.513200 -1.149424 15 1 0 2.419797 -0.030497 -2.059421 16 1 0 1.248265 -1.956744 -1.100537 17 8 0 -1.740120 -0.637708 -2.174844 18 16 0 -2.035732 0.231412 -1.107863 19 8 0 -2.343731 1.590860 -0.924038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474718 0.000000 3 C 2.525865 1.487810 0.000000 4 C 2.834082 2.524181 1.473876 0.000000 5 C 2.439181 2.872497 2.468833 1.347507 0.000000 6 C 1.349026 2.468925 2.872303 2.436871 1.456167 7 H 1.093081 2.191829 3.498832 3.926760 3.446352 8 H 3.395826 3.959990 3.470965 2.134423 1.089844 9 H 2.134493 3.469801 3.957314 3.390493 2.180580 10 C 2.444878 1.342943 2.485023 3.770453 4.208908 11 H 2.705587 2.137819 3.487862 4.656095 4.869679 12 H 3.455770 2.141552 2.770054 4.205964 4.906467 13 C 3.772132 2.485465 1.342417 2.443653 3.672102 14 H 4.206971 2.770056 2.139857 3.453347 4.595491 15 H 4.656295 3.486199 2.136089 2.705031 4.042207 16 H 3.923397 3.494217 2.187883 1.089642 2.130963 17 O 5.243923 4.747402 3.989695 3.637464 4.206367 18 S 4.524071 4.108569 3.794682 3.741672 4.119378 19 O 4.885608 4.341993 4.360832 4.709169 5.116559 6 7 8 9 10 6 C 0.000000 7 H 2.136526 0.000000 8 H 2.184006 4.311885 0.000000 9 H 1.087595 2.499265 2.457171 0.000000 10 C 3.673274 2.649183 5.293499 4.573094 0.000000 11 H 4.043835 2.450805 5.925888 4.767028 1.083211 12 H 4.597355 3.729884 5.986491 5.559006 1.081111 13 C 4.208380 4.647652 4.572173 5.290382 2.948903 14 H 4.905555 4.906341 5.557645 5.983467 2.716760 15 H 4.868043 5.603691 4.765149 5.921336 4.026649 16 H 3.440426 5.016105 2.494122 4.302743 4.643199 17 O 5.020897 6.121691 4.484130 5.758303 5.435167 18 S 4.526719 5.238736 4.591847 5.237147 4.630552 19 O 5.223218 5.385806 5.739306 5.938830 4.456174 11 12 13 14 15 11 H 0.000000 12 H 1.805050 0.000000 13 C 4.029400 2.716677 0.000000 14 H 3.737276 2.126767 1.080036 0.000000 15 H 5.108281 3.733965 1.080603 1.801285 0.000000 16 H 5.600841 4.902792 2.645641 3.725314 2.449974 17 O 6.227270 5.521306 4.260282 4.953765 4.205583 18 S 5.259611 4.818100 4.276417 4.812660 4.563528 19 O 4.913006 4.516830 4.709228 4.952382 5.158400 16 17 18 19 16 H 0.000000 17 O 3.438667 0.000000 18 S 3.946228 1.407553 0.000000 19 O 5.051641 2.625905 1.405970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2209495 0.6174621 0.5760514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7524129700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000090 0.000014 0.000322 Rot= 1.000000 -0.000067 -0.000108 0.000036 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) = -0.136709651234E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052914 -0.001440107 -0.000128286 2 6 -0.000112601 -0.000586018 0.000505818 3 6 -0.000704293 -0.000418929 0.001248642 4 6 -0.000270160 0.000079988 0.000954276 5 6 -0.000473192 -0.000174757 -0.002177462 6 6 0.001218967 0.003270493 0.001705318 7 1 -0.000167544 -0.000890016 -0.001611047 8 1 0.000374450 0.000329138 0.000063298 9 1 -0.000260829 -0.000175331 0.000575037 10 6 0.000032911 0.000725417 0.001251867 11 1 0.000157008 -0.000541444 -0.001508067 12 1 -0.000174270 -0.000211337 0.000490893 13 6 0.000155083 0.000191789 -0.000657009 14 1 0.000034952 0.000124660 -0.000065089 15 1 0.000117565 0.000017213 0.000019473 16 1 0.000179056 -0.000379712 -0.000584798 17 8 -0.000064223 0.000497277 0.000647231 18 16 0.000041712 -0.000511942 -0.000617590 19 8 -0.000031675 0.000093619 -0.000112503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270493 RMS 0.000811065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt149 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 29.18847 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895376 -0.102870 2.338646 2 6 0 1.348561 0.688890 1.181775 3 6 0 1.601428 -0.051609 -0.082726 4 6 0 1.142910 -1.451252 -0.139691 5 6 0 0.665673 -2.089441 0.946008 6 6 0 0.575065 -1.403699 2.234560 7 1 0 0.831869 0.422899 3.289128 8 1 0 0.338417 -3.126598 0.907509 9 1 0 0.241192 -1.989640 3.090945 10 6 0 1.499125 2.019321 1.286933 11 1 0 1.316875 2.568358 2.197267 12 1 0 1.805752 2.655141 0.469374 13 6 0 2.229480 0.499219 -1.134527 14 1 0 2.609970 1.510599 -1.144453 15 1 0 2.411125 -0.027920 -2.060207 16 1 0 1.214229 -1.947051 -1.110854 17 8 0 -1.735065 -0.639002 -2.174597 18 16 0 -2.036824 0.231342 -1.112130 19 8 0 -2.342708 1.591461 -0.932483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473299 0.000000 3 C 2.522732 1.487024 0.000000 4 C 2.832235 2.523642 1.473935 0.000000 5 C 2.436938 2.870721 2.467122 1.346768 0.000000 6 C 1.343722 2.466897 2.872522 2.441675 1.462470 7 H 1.088064 2.186014 3.490956 3.919947 3.439431 8 H 3.391355 3.956458 3.468620 2.133219 1.088243 9 H 2.133967 3.470694 3.959595 3.397052 2.188812 10 C 2.444239 1.343047 2.484991 3.769220 4.206280 11 H 2.707970 2.136499 3.484761 4.652837 4.866703 12 H 3.453922 2.140720 2.770028 4.203901 4.902858 13 C 3.768988 2.485407 1.343185 2.444314 3.670869 14 H 4.204175 2.770865 2.141241 3.454616 4.594628 15 H 4.653280 3.486159 2.136961 2.706035 4.041510 16 H 3.924503 3.496052 2.190816 1.092732 2.133512 17 O 5.251287 4.747344 3.981601 3.617089 4.195890 18 S 4.540633 4.114874 3.791651 3.726590 4.114056 19 O 4.904715 4.348585 4.356372 4.694268 5.111568 6 7 8 9 10 6 C 0.000000 7 H 2.124741 0.000000 8 H 2.187567 4.302852 0.000000 9 H 1.090043 2.491691 2.463639 0.000000 10 C 3.670006 2.646238 5.288826 4.572595 0.000000 11 H 4.040904 2.455683 5.920589 4.767714 1.078594 12 H 4.593980 3.725904 5.981098 5.558280 1.080134 13 C 4.208198 4.639813 4.570840 5.291722 2.950864 14 H 4.904253 4.899119 5.556446 5.983425 2.721105 15 H 4.869180 5.595773 4.765004 5.923793 4.028186 16 H 3.448994 5.012256 2.496431 4.313204 4.643561 17 O 5.036082 6.129362 4.470664 5.784094 5.432205 18 S 4.549248 5.257107 4.582191 5.271429 4.631988 19 O 5.245431 5.409758 5.730103 5.974010 4.457415 11 12 13 14 15 11 H 0.000000 12 H 1.797817 0.000000 13 C 4.026790 2.720302 0.000000 14 H 3.736046 2.135692 1.080629 0.000000 15 H 5.105304 3.736853 1.080626 1.801439 0.000000 16 H 5.598493 4.901754 2.648686 3.728883 2.452937 17 O 6.222113 5.511746 4.253811 4.955936 4.192541 18 S 5.259378 4.810546 4.274765 4.819776 4.555252 19 O 4.913473 4.506256 4.705180 4.957871 5.147144 16 17 18 19 16 H 0.000000 17 O 3.397186 0.000000 18 S 3.913406 1.406198 0.000000 19 O 5.020427 2.624318 1.405618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248996 0.6169087 0.5750957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8150322320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000124 0.000006 0.000170 Rot= 1.000000 -0.000044 -0.000110 -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) = -0.136765812476E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359833 0.002521597 0.000453966 2 6 -0.000028958 0.000199170 -0.000336287 3 6 0.000077337 -0.000062440 -0.000391146 4 6 -0.000503492 -0.000026781 -0.000170981 5 6 0.000251147 0.000888797 0.001732485 6 6 -0.000971112 -0.004792832 -0.002621048 7 1 -0.000112518 0.000946906 0.000998881 8 1 -0.000066775 -0.000142764 0.000114808 9 1 0.000143788 0.000305774 -0.000746953 10 6 -0.000067220 -0.000341871 -0.000502273 11 1 -0.000094958 0.000279790 0.000673926 12 1 0.000144910 -0.000008685 -0.000151105 13 6 -0.000108923 0.000012818 0.000087427 14 1 -0.000154733 -0.000181134 0.000011403 15 1 0.000076898 -0.000004550 0.000099947 16 1 0.000115077 0.000320602 0.000829577 17 8 0.000250922 -0.000432762 -0.000365956 18 16 -0.000193721 0.000077718 0.000278637 19 8 -0.000117502 0.000440647 0.000004690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792832 RMS 0.000925645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt150 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27164 NET REACTION COORDINATE UP TO THIS POINT = 29.46011 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917337 -0.105123 2.348370 2 6 0 1.352691 0.689482 1.185608 3 6 0 1.595975 -0.049724 -0.081341 4 6 0 1.125782 -1.445099 -0.140370 5 6 0 0.658525 -2.086352 0.947934 6 6 0 0.581760 -1.408544 2.233282 7 1 0 0.875400 0.417788 3.305864 8 1 0 0.322542 -3.121182 0.908990 9 1 0 0.262175 -1.995457 3.093331 10 6 0 1.496142 2.020708 1.290130 11 1 0 1.323250 2.566359 2.206761 12 1 0 1.787459 2.659766 0.469039 13 6 0 2.226915 0.499008 -1.132471 14 1 0 2.617193 1.506171 -1.137574 15 1 0 2.402345 -0.026678 -2.059505 16 1 0 1.179031 -1.935168 -1.114404 17 8 0 -1.730489 -0.641997 -2.176842 18 16 0 -2.037224 0.230495 -1.116285 19 8 0 -2.344614 1.591435 -0.939189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.523314 1.486866 0.000000 4 C 2.834221 2.523121 1.473648 0.000000 5 C 2.439973 2.871168 2.466996 1.346826 0.000000 6 C 1.350837 2.468535 2.869234 2.435472 1.455142 7 H 1.091783 2.190230 3.494417 3.925502 3.446387 8 H 3.394437 3.957131 3.469329 2.134387 1.088704 9 H 2.134846 3.469514 3.955179 3.391981 2.183595 10 C 2.444186 1.343007 2.485475 3.767667 4.205549 11 H 2.705852 2.136888 3.486213 4.651861 4.865616 12 H 3.454506 2.141148 2.771447 4.202275 4.901986 13 C 3.767787 2.484761 1.343155 2.444649 3.670424 14 H 4.199713 2.768235 2.139936 3.453798 4.592597 15 H 4.651963 3.485028 2.136328 2.706402 4.040774 16 H 3.925347 3.494138 2.189968 1.091671 2.132374 17 O 5.270366 4.752358 3.975836 3.598677 4.190199 18 S 4.565731 4.123216 3.788108 3.710071 4.110455 19 O 4.932208 4.358709 4.354026 4.679988 5.109421 6 7 8 9 10 6 C 0.000000 7 H 2.138257 0.000000 8 H 2.180384 4.309868 0.000000 9 H 1.089167 2.498992 2.458098 0.000000 10 C 3.672247 2.649124 5.287877 4.572066 0.000000 11 H 4.043558 2.454578 5.918932 4.766765 1.080666 12 H 4.595368 3.729061 5.979875 5.557383 1.080486 13 C 4.203996 4.640259 4.571649 5.285826 2.952727 14 H 4.899105 4.895157 5.555741 5.975623 2.723096 15 H 4.863343 5.596097 4.765869 5.916768 4.029026 16 H 3.441086 5.016708 2.496864 4.306889 4.640183 17 O 5.038183 6.162293 4.459109 5.794591 5.433327 18 S 4.556877 5.298476 4.572086 5.288002 4.634692 19 O 5.256245 5.455860 5.721734 5.993526 4.461563 11 12 13 14 15 11 H 0.000000 12 H 1.801081 0.000000 13 C 4.030015 2.725222 0.000000 14 H 3.739367 2.144865 1.080149 0.000000 15 H 5.107770 3.740134 1.080053 1.801595 0.000000 16 H 5.595953 4.898051 2.650207 3.729834 2.456023 17 O 6.231761 5.502571 4.248959 4.959541 4.180036 18 S 5.271781 4.800293 4.272615 4.826117 4.545940 19 O 4.929574 4.494270 4.704214 4.966503 5.138775 16 17 18 19 16 H 0.000000 17 O 3.356541 0.000000 18 S 3.877421 1.407163 0.000000 19 O 4.988356 2.626243 1.406417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2281129 0.6162527 0.5737921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7977426828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000015 0.000075 0.000385 Rot= 1.000000 -0.000044 -0.000119 0.000037 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) = -0.136654329100E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785180 -0.003756298 -0.000616956 2 6 -0.000029393 -0.000180792 0.000840045 3 6 -0.000163926 0.000059071 -0.000255175 4 6 -0.000354611 0.000084030 -0.000601969 5 6 -0.000732393 -0.000542943 -0.001606263 6 6 0.002388716 0.005325643 0.003695783 7 1 -0.000293917 -0.000808628 -0.001072715 8 1 0.000138070 -0.000287451 -0.000275150 9 1 -0.000435334 0.000100597 -0.000354425 10 6 -0.000050196 0.000137801 0.000137015 11 1 0.000023992 -0.000071748 -0.000314051 12 1 0.000035208 -0.000100840 0.000118513 13 6 -0.000120761 -0.000084740 0.000388678 14 1 -0.000059747 0.000074989 -0.000139127 15 1 0.000116826 -0.000075611 -0.000186063 16 1 0.000390334 0.000033711 0.000320502 17 8 0.000036886 0.000257557 0.000342515 18 16 -0.000188659 0.000233160 -0.000221688 19 8 0.000084083 -0.000397507 -0.000199472 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325643 RMS 0.001117482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt151 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27232 NET REACTION COORDINATE UP TO THIS POINT = 29.73243 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931839 -0.111395 2.352877 2 6 0 1.354708 0.688860 1.190012 3 6 0 1.590955 -0.047720 -0.080894 4 6 0 1.109927 -1.439653 -0.143148 5 6 0 0.648072 -2.083139 0.945517 6 6 0 0.600809 -1.408268 2.244722 7 1 0 0.902990 0.406101 3.313247 8 1 0 0.299777 -3.115459 0.899524 9 1 0 0.280443 -2.000349 3.097383 10 6 0 1.490407 2.020623 1.292891 11 1 0 1.323469 2.565001 2.211412 12 1 0 1.768891 2.661865 0.468748 13 6 0 2.225601 0.498478 -1.130224 14 1 0 2.623333 1.502919 -1.134915 15 1 0 2.395117 -0.025857 -2.060310 16 1 0 1.155277 -1.925088 -1.116605 17 8 0 -1.726742 -0.643426 -2.177604 18 16 0 -2.038147 0.230068 -1.120083 19 8 0 -2.343141 1.591299 -0.946676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473594 0.000000 3 C 2.522247 1.487805 0.000000 4 C 2.833042 2.523450 1.474023 0.000000 5 C 2.439049 2.871078 2.466876 1.346319 0.000000 6 C 1.342817 2.465506 2.870535 2.441743 1.464793 7 H 1.091305 2.189093 3.492770 3.923812 3.444916 8 H 3.396488 3.958548 3.469781 2.133502 1.090463 9 H 2.132312 3.467557 3.953688 3.391676 2.184613 10 C 2.445623 1.342606 2.485042 3.765698 4.203695 11 H 2.708594 2.136385 3.486047 4.650463 4.864551 12 H 3.455658 2.141149 2.770490 4.198941 4.898837 13 C 3.765336 2.485598 1.342461 2.444464 3.669066 14 H 4.199030 2.770810 2.140384 3.454378 4.592348 15 H 4.650239 3.486813 2.136643 2.706667 4.039749 16 H 3.921315 3.491845 2.187927 1.088725 2.129456 17 O 5.279807 4.755119 3.969656 3.580458 4.179282 18 S 4.582452 4.130193 3.785164 3.694962 4.102853 19 O 4.950930 4.365079 4.348916 4.664334 5.101886 6 7 8 9 10 6 C 0.000000 7 H 2.127203 0.000000 8 H 2.194237 4.311764 0.000000 9 H 1.086382 2.495028 2.464635 0.000000 10 C 3.668059 2.652090 5.286934 4.570385 0.000000 11 H 4.038590 2.460019 5.919174 4.766054 1.080693 12 H 4.591784 3.732215 5.976733 5.555308 1.080720 13 C 4.203081 4.637054 4.570472 5.282087 2.954474 14 H 4.897709 4.893745 5.555832 5.972802 2.728696 15 H 4.864555 5.593581 4.764106 5.913735 4.031196 16 H 3.445730 5.012153 2.492717 4.304497 4.635366 17 O 5.055635 6.177899 4.436941 5.804784 5.430611 18 S 4.579317 5.323128 4.553817 5.304492 4.634568 19 O 5.277240 5.485344 5.705001 6.011451 4.460500 11 12 13 14 15 11 H 0.000000 12 H 1.801294 0.000000 13 C 4.031239 2.728651 0.000000 14 H 3.743737 2.155218 1.080330 0.000000 15 H 5.109656 3.743280 1.081075 1.801554 0.000000 16 H 5.591501 4.891831 2.649425 3.729176 2.456595 17 O 6.233879 5.490680 4.245228 4.961567 4.169516 18 S 5.277427 4.788691 4.272201 4.832160 4.539092 19 O 4.936157 4.478654 4.701207 4.970826 5.128982 16 17 18 19 16 H 0.000000 17 O 3.327824 0.000000 18 S 3.852619 1.406526 0.000000 19 O 4.963143 2.624714 1.405717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319083 0.6156099 0.5728647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8367469446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000224 -0.000014 0.000080 Rot= 1.000000 -0.000068 -0.000080 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) = -0.136533472591E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002154182 0.003929908 0.001540746 2 6 -0.000034741 -0.000276908 -0.000650947 3 6 -0.000220566 -0.000033177 0.000580024 4 6 -0.000233879 0.000661244 0.001043666 5 6 -0.000104454 0.000897190 0.002815354 6 6 -0.001901040 -0.005772103 -0.005135960 7 1 -0.000222109 0.000198066 -0.000504705 8 1 0.000454113 0.001014526 0.000665519 9 1 0.000004530 -0.000528571 0.000992849 10 6 -0.000017979 0.000326689 0.000305175 11 1 -0.000012093 -0.000041694 -0.000326887 12 1 0.000057074 -0.000202828 0.000217135 13 6 0.000040208 0.000199759 -0.000573457 14 1 -0.000056644 -0.000052822 0.000011819 15 1 0.000090791 0.000070310 0.000260226 16 1 0.000081362 -0.000490890 -0.001156846 17 8 0.000197907 -0.000242998 -0.000141727 18 16 -0.000191311 0.000026206 0.000092400 19 8 -0.000085349 0.000318092 -0.000034385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772103 RMS 0.001344144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt152 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 30.00089 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950958 -0.114198 2.359298 2 6 0 1.355665 0.688197 1.191065 3 6 0 1.586459 -0.046023 -0.079954 4 6 0 1.094822 -1.433876 -0.143133 5 6 0 0.644545 -2.078483 0.951626 6 6 0 0.604623 -1.416019 2.241521 7 1 0 0.940196 0.396482 3.318644 8 1 0 0.287266 -3.104936 0.910168 9 1 0 0.322015 -2.014161 3.114380 10 6 0 1.483194 2.021166 1.294268 11 1 0 1.321738 2.563393 2.213962 12 1 0 1.744456 2.665294 0.467549 13 6 0 2.225853 0.498388 -1.129136 14 1 0 2.637679 1.497161 -1.127753 15 1 0 2.389274 -0.025354 -2.059080 16 1 0 1.103988 -1.911480 -1.133524 17 8 0 -1.720647 -0.645939 -2.177688 18 16 0 -2.039008 0.230287 -1.122775 19 8 0 -2.342696 1.592519 -0.953194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473904 0.000000 3 C 2.521599 1.485878 0.000000 4 C 2.832739 2.520182 1.473715 0.000000 5 C 2.435948 2.866625 2.466223 1.347875 0.000000 6 C 1.352242 2.468855 2.868821 2.434582 1.450614 7 H 1.086855 2.187306 3.487684 3.918931 3.437388 8 H 3.388950 3.950725 3.467735 2.134017 1.087645 9 H 2.139061 3.474236 3.959313 3.397846 2.187617 10 C 2.444860 1.343027 2.484436 3.762216 4.198554 11 H 2.707045 2.136313 3.484420 4.646025 4.857890 12 H 3.454552 2.140922 2.770552 4.195015 4.893624 13 C 3.764278 2.485274 1.343872 2.446442 3.670201 14 H 4.195358 2.770361 2.141113 3.455556 4.591474 15 H 4.647441 3.484385 2.135855 2.707469 4.040268 16 H 3.931087 3.496480 2.196069 1.099574 2.141689 17 O 5.291924 4.753115 3.961986 3.561898 4.175993 18 S 4.602543 4.133683 3.782569 3.681036 4.103049 19 O 4.973292 4.369613 4.345759 4.650999 5.101784 6 7 8 9 10 6 C 0.000000 7 H 2.134939 0.000000 8 H 2.173857 4.299651 0.000000 9 H 1.095229 2.497013 2.459583 0.000000 10 C 3.671977 2.651894 5.277755 4.576572 0.000000 11 H 4.043604 2.461991 5.907619 4.771185 1.079775 12 H 4.593834 3.731365 5.967819 5.561147 1.080104 13 C 4.201746 4.630988 4.571742 5.286297 2.956905 14 H 4.896115 4.885017 5.554895 5.973892 2.733789 15 H 4.859433 5.585489 4.766412 5.915539 4.031646 16 H 3.447575 5.017501 2.503606 4.320499 4.637206 17 O 5.052653 6.194868 4.428683 5.835279 5.425175 18 S 4.584495 5.350652 4.546220 5.344667 4.631981 19 O 5.286226 5.518739 5.696920 6.054254 4.457830 11 12 13 14 15 11 H 0.000000 12 H 1.799731 0.000000 13 C 4.032118 2.734342 0.000000 14 H 3.746413 2.169647 1.080347 0.000000 15 H 5.108829 3.746896 1.079726 1.801979 0.000000 16 H 5.592635 4.890858 2.658208 3.737791 2.462942 17 O 6.232376 5.474347 4.240732 4.968928 4.158202 18 S 5.279376 4.772105 4.273284 4.845244 4.533398 19 O 4.939792 4.458045 4.701034 4.984345 5.121722 16 17 18 19 16 H 0.000000 17 O 3.266563 0.000000 18 S 3.803381 1.407824 0.000000 19 O 4.918349 2.626219 1.405937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2350535 0.6154322 0.5721257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8646582893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000047 -0.000022 0.000308 Rot= 1.000000 -0.000033 -0.000150 0.000015 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) = -0.134840048948E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299241 -0.005949099 -0.001990037 2 6 0.000104923 0.000333298 0.001068870 3 6 0.000352451 -0.000243875 -0.001551365 4 6 -0.001691000 -0.001017131 -0.003108240 5 6 -0.001185996 -0.001472632 -0.005379214 6 6 0.004203806 0.006447004 0.008549360 7 1 -0.000389434 0.000471455 0.000987935 8 1 0.000192801 -0.001151042 -0.000598816 9 1 -0.000487698 0.001775718 -0.002969124 10 6 -0.000340195 -0.000110195 -0.000148365 11 1 -0.000044679 0.000126046 0.000101498 12 1 0.000297186 -0.000051984 -0.000024353 13 6 -0.000471275 -0.000469815 0.001374482 14 1 -0.000304993 -0.000041919 -0.000117152 15 1 0.000189852 -0.000113064 -0.000338021 16 1 0.000947548 0.001357773 0.004208045 17 8 -0.000058758 0.000598926 0.000794382 18 16 0.000000034 -0.000532378 -0.000715776 19 8 -0.000015332 0.000042917 -0.000144110 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549360 RMS 0.002150888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt153 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27280 NET REACTION COORDINATE UP TO THIS POINT = 30.27370 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962761 -0.118152 2.363107 2 6 0 1.357553 0.688764 1.194276 3 6 0 1.582444 -0.045465 -0.080167 4 6 0 1.078852 -1.429674 -0.147543 5 6 0 0.632428 -2.076946 0.945734 6 6 0 0.622613 -1.413963 2.252090 7 1 0 0.971916 0.392191 3.331661 8 1 0 0.272039 -3.101691 0.905794 9 1 0 0.331793 -2.012032 3.110463 10 6 0 1.477845 2.021850 1.296018 11 1 0 1.318019 2.563939 2.215414 12 1 0 1.729753 2.667617 0.467653 13 6 0 2.226899 0.496701 -1.124773 14 1 0 2.644838 1.493075 -1.119563 15 1 0 2.386783 -0.023652 -2.058731 16 1 0 1.093423 -1.903699 -1.123726 17 8 0 -1.717452 -0.646430 -2.178679 18 16 0 -2.039033 0.229176 -1.126290 19 8 0 -2.342420 1.591672 -0.956622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474158 0.000000 3 C 2.521682 1.487909 0.000000 4 C 2.834948 2.523080 1.474510 0.000000 5 C 2.440275 2.869971 2.466154 1.346666 0.000000 6 C 1.344304 2.465882 2.869405 2.442671 1.464994 7 H 1.094819 2.192051 3.493545 3.928802 3.450295 8 H 3.391514 3.953368 3.468400 2.134504 1.087004 9 H 2.131536 3.466736 3.951156 3.392910 2.186469 10 C 2.446139 1.342363 2.485683 3.762457 4.199709 11 H 2.709545 2.135548 3.485485 4.646473 4.860034 12 H 3.455652 2.140647 2.771755 4.194035 4.893216 13 C 3.760505 2.484077 1.341815 2.446203 3.667832 14 H 4.189800 2.767285 2.139189 3.455372 4.589149 15 H 4.646442 3.485528 2.135920 2.709285 4.039875 16 H 3.919599 3.487659 2.186593 1.085286 2.127251 17 O 5.300042 4.755547 3.956541 3.543769 4.162963 18 S 4.615983 4.139209 3.779536 3.664824 4.092455 19 O 4.986815 4.373946 4.341998 4.635541 5.091899 6 7 8 9 10 6 C 0.000000 7 H 2.132997 0.000000 8 H 2.187200 4.310669 0.000000 9 H 1.085848 2.497794 2.459978 0.000000 10 C 3.667466 2.656237 5.277965 4.569229 0.000000 11 H 4.038395 2.466229 5.908345 4.765844 1.079210 12 H 4.590127 3.735561 5.966725 5.553184 1.080121 13 C 4.198521 4.630951 4.570897 5.274694 2.957599 14 H 4.889613 4.880984 5.553748 5.960627 2.734321 15 H 4.860910 5.588479 4.768111 5.907386 4.032938 16 H 3.443493 5.013616 2.495759 4.303507 4.627405 17 O 5.069194 6.218945 4.415920 5.834320 5.422468 18 S 4.604098 5.381981 4.534875 5.347327 4.631381 19 O 5.302933 5.550941 5.686092 6.056342 4.455767 11 12 13 14 15 11 H 0.000000 12 H 1.798594 0.000000 13 C 4.031921 2.737856 0.000000 14 H 3.745567 2.176278 1.080491 0.000000 15 H 5.109422 3.749298 1.081021 1.802522 0.000000 16 H 5.582122 4.882042 2.654559 3.734297 2.466088 17 O 6.231260 5.465273 4.239737 4.972804 4.152949 18 S 5.280900 4.763444 4.274313 4.851405 4.530035 19 O 4.940236 4.446213 4.701693 4.990893 5.117546 16 17 18 19 16 H 0.000000 17 O 3.254945 0.000000 18 S 3.789649 1.406279 0.000000 19 O 4.904136 2.625473 1.406139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2381338 0.6150014 0.5714637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9017329502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000016 0.000104 0.000270 Rot= 1.000000 -0.000021 -0.000041 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) = -0.136277063664E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002609255 0.002931051 0.002287923 2 6 -0.000250690 -0.000709366 -0.000008492 3 6 -0.000793870 -0.000156046 0.001115756 4 6 -0.000535414 0.001333107 0.002782203 5 6 0.000381028 0.002385641 0.003447185 6 6 -0.000716204 -0.003064031 -0.004565464 7 1 -0.000701226 -0.000772795 -0.002212167 8 1 -0.000104281 -0.000619175 -0.000119527 9 1 -0.000422519 -0.000751574 0.000904431 10 6 -0.000349769 0.000054707 -0.000290794 11 1 -0.000042092 0.000231058 0.000408777 12 1 0.000336121 -0.000092702 -0.000087124 13 6 0.000400251 0.000312128 -0.000934443 14 1 -0.000132832 -0.000070818 -0.000144666 15 1 0.000153678 0.000094722 0.000203071 16 1 0.000268580 -0.001224665 -0.002704325 17 8 0.000262217 -0.000350362 -0.000316451 18 16 -0.000395646 0.000644566 0.000375300 19 8 0.000033411 -0.000175449 -0.000141192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565464 RMS 0.001331612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt154 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24717 NET REACTION COORDINATE UP TO THIS POINT = 30.52086 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985940 -0.121611 2.371421 2 6 0 1.361759 0.688201 1.198580 3 6 0 1.581097 -0.044196 -0.077264 4 6 0 1.067670 -1.423838 -0.145165 5 6 0 0.625398 -2.072458 0.947861 6 6 0 0.628963 -1.417599 2.249749 7 1 0 1.004859 0.380511 3.334053 8 1 0 0.239266 -3.094609 0.892910 9 1 0 0.345338 -2.019546 3.109695 10 6 0 1.467519 2.023006 1.295592 11 1 0 1.315361 2.563103 2.221135 12 1 0 1.700340 2.670339 0.461598 13 6 0 2.230216 0.495319 -1.122561 14 1 0 2.658347 1.486936 -1.112555 15 1 0 2.387830 -0.023844 -2.055876 16 1 0 1.057497 -1.892604 -1.135515 17 8 0 -1.715960 -0.648620 -2.180279 18 16 0 -2.041326 0.228997 -1.129459 19 8 0 -2.342203 1.591780 -0.962443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473971 0.000000 3 C 2.521163 1.487377 0.000000 4 C 2.834727 2.520485 1.473645 0.000000 5 C 2.441786 2.868157 2.465378 1.345740 0.000000 6 C 1.349749 2.465023 2.864923 2.434772 1.457315 7 H 1.085884 2.186846 3.485614 3.919767 3.443103 8 H 3.403269 3.957661 3.470846 2.134322 1.094034 9 H 2.134849 3.466608 3.947888 3.386849 2.180541 10 C 2.447184 1.342498 2.484140 3.757178 4.195582 11 H 2.709021 2.136126 3.485866 4.642890 4.856512 12 H 3.457279 2.141647 2.770071 4.186970 4.887339 13 C 3.759885 2.485782 1.343532 2.447444 3.668183 14 H 4.185983 2.767753 2.139312 3.455242 4.587753 15 H 4.644977 3.485873 2.136852 2.711756 4.040473 16 H 3.929394 3.493011 2.193323 1.095737 2.135301 17 O 5.319396 4.761946 3.957093 3.534295 4.158669 18 S 4.641490 4.148689 3.782023 3.656030 4.089422 19 O 5.012674 4.382444 4.341917 4.624838 5.087490 6 7 8 9 10 6 C 0.000000 7 H 2.133122 0.000000 8 H 2.192086 4.315295 0.000000 9 H 1.087332 2.499115 2.465998 0.000000 10 C 3.667609 2.658415 5.278328 4.570830 0.000000 11 H 4.039548 2.469556 5.910319 4.767721 1.082353 12 H 4.588744 3.738717 5.962835 5.553690 1.081107 13 C 4.194728 4.623428 4.573138 5.271556 2.960235 14 H 4.884650 4.871398 5.555574 5.955906 2.739454 15 H 4.855365 5.579197 4.768780 5.902349 4.033473 16 H 3.445183 5.014664 2.495762 4.306401 4.627137 17 O 5.071009 6.234566 4.387512 5.840566 5.417914 18 S 4.610940 5.406028 4.509705 5.359342 4.627238 19 O 5.310590 5.579415 5.662911 6.070162 4.449569 11 12 13 14 15 11 H 0.000000 12 H 1.804350 0.000000 13 C 4.036458 2.742452 0.000000 14 H 3.751698 2.190018 1.080139 0.000000 15 H 5.112271 3.750859 1.079560 1.801525 0.000000 16 H 5.584525 4.876932 2.660378 3.739590 2.471662 17 O 6.235103 5.446660 4.242601 4.983492 4.152940 18 S 5.286008 4.742540 4.279842 4.865144 4.532064 19 O 4.945343 4.419654 4.704772 5.003902 5.116547 16 17 18 19 16 H 0.000000 17 O 3.214201 0.000000 18 S 3.755520 1.407230 0.000000 19 O 4.871226 2.625775 1.405560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2414061 0.6141300 0.5702807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8935744888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000432 -0.000038 -0.000130 Rot= 1.000000 -0.000083 -0.000067 0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136001472512E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290932 -0.004097718 -0.002597029 2 6 0.000315023 -0.000097665 -0.000212614 3 6 0.000532376 0.000167567 -0.000802508 4 6 -0.000935563 0.000205247 -0.003415789 5 6 -0.002360655 -0.002013213 -0.001011622 6 6 0.001865265 0.002635405 0.001694252 7 1 -0.000408599 0.000720543 0.001469787 8 1 0.001608407 0.002121137 0.000889066 9 1 -0.000479211 -0.000160350 0.000672017 10 6 -0.000263889 0.000671965 0.000888514 11 1 0.000094123 -0.000256792 -0.001121217 12 1 0.000164253 -0.000365953 0.000536081 13 6 -0.000409057 -0.000327624 0.001536882 14 1 -0.000228014 0.000150810 -0.000233301 15 1 0.000084702 -0.000237160 -0.000299130 16 1 0.000803372 0.000756734 0.002072492 17 8 0.000079392 0.000209056 0.000383447 18 16 -0.000085985 -0.000432285 -0.000360815 19 8 -0.000085009 0.000350296 -0.000088515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097718 RMS 0.001220234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt155 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26628 NET REACTION COORDINATE UP TO THIS POINT = 30.78714 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997532 -0.128047 2.372362 2 6 0 1.361208 0.687671 1.198878 3 6 0 1.576431 -0.042716 -0.078618 4 6 0 1.048666 -1.417624 -0.151350 5 6 0 0.619425 -2.069092 0.949935 6 6 0 0.642950 -1.420744 2.258050 7 1 0 1.037005 0.371483 3.343380 8 1 0 0.248974 -3.085913 0.909212 9 1 0 0.371786 -2.027631 3.122984 10 6 0 1.458801 2.023116 1.296609 11 1 0 1.302813 2.565573 2.214442 12 1 0 1.682529 2.670628 0.461914 13 6 0 2.233661 0.492795 -1.118651 14 1 0 2.670749 1.481092 -1.107562 15 1 0 2.388167 -0.026569 -2.053648 16 1 0 1.035216 -1.882064 -1.136024 17 8 0 -1.710424 -0.649105 -2.179512 18 16 0 -2.041601 0.229423 -1.132051 19 8 0 -2.341559 1.592745 -0.967258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474693 0.000000 3 C 2.519863 1.487206 0.000000 4 C 2.834563 2.520529 1.474516 0.000000 5 C 2.435964 2.865652 2.465762 1.349625 0.000000 6 C 1.345312 2.466405 2.868861 2.443322 1.460162 7 H 1.092686 2.191796 3.488926 3.926089 3.443742 8 H 3.383803 3.944732 3.463957 2.132483 1.082966 9 H 2.136215 3.471888 3.954910 3.398755 2.187507 10 C 2.448982 1.342568 2.484501 3.755461 4.191766 11 H 2.715460 2.135719 3.483700 4.639765 4.852435 12 H 3.457111 2.139739 2.768694 4.182306 4.881936 13 C 3.755081 2.483967 1.341788 2.447363 3.667162 14 H 4.183163 2.768407 2.139684 3.456595 4.587487 15 H 4.640445 3.484783 2.135397 2.710726 4.040033 16 H 3.922597 3.487345 2.189571 1.088792 2.135202 17 O 5.322038 4.757670 3.947769 3.509507 4.151867 18 S 4.652422 4.149980 3.778087 3.636522 4.086428 19 O 5.026303 4.384267 4.337633 4.606697 5.084497 6 7 8 9 10 6 C 0.000000 7 H 2.131971 0.000000 8 H 2.178845 4.301134 0.000000 9 H 1.090850 2.499368 2.456792 0.000000 10 C 3.667445 2.663657 5.264592 4.574473 0.000000 11 H 4.040798 2.481771 5.895210 4.773865 1.077501 12 H 4.587609 3.742407 5.949194 5.556346 1.079835 13 C 4.194533 4.621301 4.567096 5.273576 2.962393 14 H 4.884666 4.869418 5.548865 5.957675 2.746388 15 H 4.855950 5.577813 4.765949 5.904876 4.035983 16 H 3.447670 5.014333 2.500084 4.312827 4.620342 17 O 5.081905 6.252384 4.395167 5.861092 5.410006 18 S 4.628461 5.433919 4.517183 5.387398 4.622612 19 O 5.328323 5.611397 5.667614 6.099135 4.444440 11 12 13 14 15 11 H 0.000000 12 H 1.796267 0.000000 13 C 4.033906 2.746796 0.000000 14 H 3.752740 2.203368 1.080694 0.000000 15 H 5.110165 3.755110 1.080662 1.802214 0.000000 16 H 5.574828 4.868205 2.660174 3.739866 2.472928 17 O 6.222587 5.432300 4.240893 4.988135 4.147511 18 S 5.276525 4.729625 4.283388 4.875810 4.531857 19 O 4.934679 4.404276 4.708020 5.015514 5.115930 16 17 18 19 16 H 0.000000 17 O 3.185529 0.000000 18 S 3.731648 1.406650 0.000000 19 O 4.848236 2.625602 1.405624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445781 0.6139118 0.5698933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9529974395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000293 -0.000050 0.000436 Rot= 1.000000 0.000020 -0.000082 -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) = -0.136237340037E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002051395 0.002136852 0.001660106 2 6 -0.000233002 -0.000340899 0.000630952 3 6 -0.000991680 -0.000452053 0.000491914 4 6 -0.000877533 -0.000403822 0.004118169 5 6 0.001358666 0.003542229 -0.002153912 6 6 0.000035417 -0.001736469 -0.000377586 7 1 -0.000735689 -0.000167282 -0.001419055 8 1 -0.000921404 -0.002731127 -0.000502254 9 1 0.000049100 0.000732879 -0.001007877 10 6 -0.000560712 -0.000800409 -0.000871066 11 1 -0.000035612 0.000447219 0.001216708 12 1 0.000481008 0.000022227 -0.000276790 13 6 0.000481417 0.000369806 -0.000670754 14 1 -0.000218114 -0.000176838 -0.000053246 15 1 0.000088368 0.000034895 -0.000003306 16 1 0.000139807 -0.000608807 -0.000703642 17 8 0.000203322 -0.000131697 -0.000044125 18 16 -0.000253765 -0.000011336 0.000061803 19 8 -0.000060987 0.000274632 -0.000096038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118169 RMS 0.001124116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt156 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25365 NET REACTION COORDINATE UP TO THIS POINT = 31.04080 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019674 -0.130948 2.380011 2 6 0 1.365265 0.687418 1.203526 3 6 0 1.572819 -0.041687 -0.076042 4 6 0 1.036989 -1.412616 -0.147511 5 6 0 0.609964 -2.065050 0.947503 6 6 0 0.654748 -1.422712 2.259714 7 1 0 1.067538 0.364388 3.346476 8 1 0 0.222639 -3.083525 0.902916 9 1 0 0.390833 -2.028626 3.124529 10 6 0 1.451428 2.024043 1.299610 11 1 0 1.303770 2.564828 2.224938 12 1 0 1.661407 2.672437 0.461457 13 6 0 2.233537 0.490189 -1.116653 14 1 0 2.679524 1.473679 -1.104225 15 1 0 2.384690 -0.030501 -2.051075 16 1 0 1.007702 -1.872143 -1.137707 17 8 0 -1.708632 -0.649901 -2.182851 18 16 0 -2.043178 0.228816 -1.136337 19 8 0 -2.343308 1.592677 -0.973360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474203 0.000000 3 C 2.519153 1.487268 0.000000 4 C 2.833962 2.518572 1.473658 0.000000 5 C 2.441454 2.865678 2.463480 1.344275 0.000000 6 C 1.347701 2.464349 2.864583 2.437404 1.461677 7 H 1.087061 2.187515 3.483365 3.920027 3.444795 8 H 3.396291 3.951705 3.469024 2.135065 1.090551 9 H 2.133291 3.466506 3.948249 3.391641 2.188329 10 C 2.449012 1.342841 2.484832 3.751871 4.189597 11 H 2.715136 2.138161 3.487235 4.638938 4.852729 12 H 3.457114 2.139782 2.768251 4.177127 4.877043 13 C 3.753123 2.485161 1.342502 2.447780 3.664147 14 H 4.179692 2.769692 2.139694 3.455997 4.584241 15 H 4.637659 3.485263 2.135419 2.711106 4.034911 16 H 3.925079 3.487201 2.190219 1.092021 2.131551 17 O 5.341599 4.764956 3.946706 3.501825 4.144592 18 S 4.677093 4.159658 3.777940 3.627603 4.079629 19 O 5.052290 4.394524 4.337323 4.597850 5.078435 6 7 8 9 10 6 C 0.000000 7 H 2.131941 0.000000 8 H 2.187674 4.309633 0.000000 9 H 1.088434 2.496739 2.465089 0.000000 10 C 3.665599 2.662984 5.268258 4.569389 0.000000 11 H 4.040163 2.481046 5.900888 4.768914 1.081889 12 H 4.584466 3.742072 5.949457 5.550342 1.080281 13 C 4.189464 4.614639 4.570974 5.265701 2.966939 14 H 4.879024 4.861868 5.552748 5.948664 2.754912 15 H 4.849108 5.569953 4.766706 5.895324 4.039705 16 H 3.445145 5.011341 2.499583 4.309485 4.617105 17 O 5.091088 6.269717 4.378846 5.871704 5.409573 18 S 4.641067 5.458071 4.501565 5.401428 4.622656 19 O 5.341692 5.639463 5.654323 6.114086 4.444377 11 12 13 14 15 11 H 0.000000 12 H 1.802595 0.000000 13 C 4.041636 2.753174 0.000000 14 H 3.763858 2.219221 1.079959 0.000000 15 H 5.117460 3.760561 1.080328 1.801668 0.000000 16 H 5.575100 4.861877 2.661527 3.740405 2.474264 17 O 6.231986 5.421019 4.239962 4.992888 4.142016 18 S 5.287455 4.716797 4.284740 4.884120 4.528797 19 O 4.947258 4.388886 4.709939 5.025946 5.113721 16 17 18 19 16 H 0.000000 17 O 3.156686 0.000000 18 S 3.704308 1.406861 0.000000 19 O 4.822992 2.625803 1.405972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2485687 0.6127145 0.5684372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9370827726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000214 -0.000049 0.000150 Rot= 1.000000 -0.000032 -0.000076 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136482531955E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238880 -0.001624147 -0.001601063 2 6 0.000114594 0.000659217 0.000192889 3 6 0.000159885 0.000418902 0.000045867 4 6 -0.000195817 0.000984069 -0.002937810 5 6 -0.001186084 -0.001255983 0.003873775 6 6 0.000665025 0.000413668 -0.000551809 7 1 -0.000314383 0.000611684 0.001033916 8 1 0.000519059 0.000813666 0.000001834 9 1 -0.000234628 -0.000222928 -0.000269493 10 6 -0.000298815 -0.000356894 0.000615498 11 1 0.000134097 -0.000478478 -0.000864634 12 1 0.000236858 -0.000009321 0.000154278 13 6 0.000024683 -0.000267738 0.000394843 14 1 -0.000228668 0.000174672 -0.000069075 15 1 0.000023224 0.000003019 -0.000172453 16 1 0.000455017 -0.000004980 0.000223407 17 8 0.000181546 -0.000042105 0.000086984 18 16 -0.000304094 0.000241576 -0.000015369 19 8 0.000009621 -0.000057900 -0.000141585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873775 RMS 0.000833854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt157 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25899 NET REACTION COORDINATE UP TO THIS POINT = 31.29979 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037918 -0.137493 2.384031 2 6 0 1.368318 0.686505 1.207031 3 6 0 1.568927 -0.040317 -0.074871 4 6 0 1.021166 -1.406716 -0.149298 5 6 0 0.608297 -2.063243 0.955311 6 6 0 0.668874 -1.426748 2.264793 7 1 0 1.102645 0.353839 3.356433 8 1 0 0.218143 -3.079209 0.906852 9 1 0 0.408814 -2.037245 3.126069 10 6 0 1.444549 2.023092 1.303071 11 1 0 1.295083 2.561867 2.225119 12 1 0 1.642580 2.674460 0.464281 13 6 0 2.232626 0.489347 -1.114110 14 1 0 2.682545 1.470736 -1.099122 15 1 0 2.379864 -0.028485 -2.051511 16 1 0 0.982363 -1.863584 -1.138900 17 8 0 -1.706545 -0.651374 -2.183298 18 16 0 -2.045957 0.230396 -1.141347 19 8 0 -2.344146 1.594665 -0.983634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474268 0.000000 3 C 2.517462 1.487208 0.000000 4 C 2.833543 2.518277 1.473984 0.000000 5 C 2.436048 2.863933 2.465019 1.349686 0.000000 6 C 1.346325 2.464533 2.864667 2.439743 1.457236 7 H 1.091404 2.191159 3.485201 3.923817 3.442681 8 H 3.392312 3.948875 3.467458 2.134838 1.089383 9 H 2.134350 3.467300 3.947100 3.391249 2.180059 10 C 2.449888 1.342200 2.484322 3.748629 4.185498 11 H 2.716235 2.135146 3.483720 4.632768 4.845176 12 H 3.458054 2.139828 2.768777 4.173564 4.874083 13 C 3.749299 2.484672 1.342035 2.448173 3.665606 14 H 4.174153 2.767770 2.138344 3.455731 4.583908 15 H 4.635379 3.486048 2.136554 2.713668 4.039762 16 H 3.923458 3.486446 2.191008 1.090663 2.136706 17 O 5.353190 4.768547 3.943041 3.485414 4.147619 18 S 4.698288 4.168956 3.778630 3.615459 4.086786 19 O 5.077390 4.405242 4.337183 4.585819 5.084950 6 7 8 9 10 6 C 0.000000 7 H 2.133149 0.000000 8 H 2.185815 4.309131 0.000000 9 H 1.087259 2.500350 2.459059 0.000000 10 C 3.664421 2.668257 5.262560 4.569727 0.000000 11 H 4.037668 2.488431 5.892314 4.769593 1.078327 12 H 4.583651 3.747179 5.943871 5.550447 1.080308 13 C 4.187329 4.613130 4.569138 5.262041 2.969210 14 H 4.875060 4.857521 5.549703 5.943738 2.758308 15 H 4.849032 5.569858 4.767795 5.893003 4.041906 16 H 3.445900 5.013925 2.499376 4.306864 4.613360 17 O 5.101895 6.292108 4.375824 5.880881 5.407119 18 S 4.660281 5.491717 4.502749 5.420234 4.623048 19 O 5.362789 5.679454 5.655472 6.136711 4.445984 11 12 13 14 15 11 H 0.000000 12 H 1.798327 0.000000 13 C 4.040392 2.759382 0.000000 14 H 3.763800 2.230405 1.079711 0.000000 15 H 5.116271 3.765462 1.080995 1.801756 0.000000 16 H 5.567677 4.857974 2.664593 3.742979 2.480616 17 O 6.226462 5.411792 4.238099 4.994287 4.135710 18 S 5.285016 4.707101 4.286499 4.888656 4.525849 19 O 4.947278 4.376802 4.710158 5.029544 5.107959 16 17 18 19 16 H 0.000000 17 O 3.128969 0.000000 18 S 3.681777 1.406549 0.000000 19 O 4.800964 2.624961 1.405354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2526753 0.6112908 0.5666237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9235597285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000075 -0.000085 0.000250 Rot= 1.000000 -0.000068 -0.000082 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136377599829E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972646 0.001195842 0.001002855 2 6 0.000070697 -0.000343983 0.000235969 3 6 -0.000505951 -0.000230560 -0.000043831 4 6 -0.000588404 -0.001349195 0.003030135 5 6 0.000048660 0.000690759 -0.004812086 6 6 0.000280220 -0.000018226 0.000505261 7 1 -0.000558217 -0.000098555 -0.000903665 8 1 0.000332273 0.000219316 0.000186561 9 1 -0.000077758 -0.000210497 0.000837382 10 6 -0.000422853 -0.000386123 -0.000620262 11 1 0.000125049 0.000376179 0.000816982 12 1 0.000329805 -0.000114240 -0.000046473 13 6 0.000020656 -0.000060298 -0.000317434 14 1 0.000062321 0.000253951 -0.000060959 15 1 -0.000059517 0.000068830 0.000199951 16 1 0.000086039 -0.000136136 0.000059777 17 8 0.000268543 -0.000282779 -0.000136443 18 16 -0.000260995 -0.000121485 0.000097846 19 8 -0.000123215 0.000547199 -0.000031564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004812086 RMS 0.000876270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt158 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26277 NET REACTION COORDINATE UP TO THIS POINT = 31.56256 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055864 -0.140546 2.390203 2 6 0 1.369526 0.685619 1.210506 3 6 0 1.560661 -0.039005 -0.074252 4 6 0 1.006244 -1.402390 -0.147289 5 6 0 0.596604 -2.059169 0.950639 6 6 0 0.683085 -1.429213 2.269648 7 1 0 1.130347 0.348127 3.358467 8 1 0 0.207824 -3.072920 0.910663 9 1 0 0.446123 -2.046235 3.139661 10 6 0 1.440539 2.023045 1.307807 11 1 0 1.303961 2.560046 2.238613 12 1 0 1.627378 2.675437 0.467176 13 6 0 2.225666 0.489965 -1.113559 14 1 0 2.683458 1.468279 -1.095293 15 1 0 2.368566 -0.026217 -2.051460 16 1 0 0.951993 -1.852748 -1.140112 17 8 0 -1.700839 -0.654383 -2.183947 18 16 0 -2.044951 0.229910 -1.144570 19 8 0 -2.342976 1.595648 -0.992281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473980 0.000000 3 C 2.517671 1.487351 0.000000 4 C 2.834357 2.517015 1.473612 0.000000 5 C 2.442208 2.863355 2.461883 1.343358 0.000000 6 C 1.346907 2.462823 2.862985 2.438593 1.464277 7 H 1.087145 2.187429 3.481178 3.920464 3.446388 8 H 3.392201 3.945386 3.464803 2.132465 1.086480 9 H 2.136614 3.469487 3.949734 3.395925 2.194226 10 C 2.449629 1.342840 2.485270 3.746935 4.183810 11 H 2.716198 2.138874 3.488597 4.634876 4.847307 12 H 3.457517 2.139721 2.768717 4.170378 4.869572 13 C 3.747309 2.484458 1.342461 2.449832 3.662355 14 H 4.169660 2.766890 2.138950 3.457239 4.580796 15 H 4.632993 3.484998 2.135937 2.715813 4.035511 16 H 3.924990 3.484687 2.190022 1.091542 2.130764 17 O 5.365286 4.769178 3.932796 3.469263 4.132469 18 S 4.716663 4.172854 3.770721 3.601217 4.075242 19 O 5.099773 4.411699 4.330502 4.573786 5.076786 6 7 8 9 10 6 C 0.000000 7 H 2.131785 0.000000 8 H 2.185060 4.306548 0.000000 9 H 1.092607 2.499801 2.465624 0.000000 10 C 3.662917 2.665854 5.257962 4.572045 0.000000 11 H 4.037405 2.485318 5.890270 4.771331 1.083248 12 H 4.581348 3.744727 5.937628 5.552633 1.080363 13 C 4.184363 4.606393 4.567637 5.262030 2.971492 14 H 4.870296 4.847976 5.547532 5.940733 2.761793 15 H 4.845743 5.562430 4.767114 5.892707 4.042942 16 H 3.446471 5.011275 2.499657 4.313907 4.610071 17 O 5.110574 6.303887 4.366798 5.906564 5.406405 18 S 4.674586 5.511246 4.495293 5.453524 4.623648 19 O 5.380242 5.705199 5.650070 6.173761 4.448377 11 12 13 14 15 11 H 0.000000 12 H 1.804413 0.000000 13 C 4.046212 2.762781 0.000000 14 H 3.769602 2.239161 1.080280 0.000000 15 H 5.121218 3.767204 1.080057 1.801925 0.000000 16 H 5.568880 4.852214 2.666694 3.745558 2.484643 17 O 6.238623 5.403072 4.227612 4.991285 4.119733 18 S 5.300064 4.697268 4.278640 4.888132 4.513002 19 O 4.966779 4.365738 4.702098 5.029102 5.094205 16 17 18 19 16 H 0.000000 17 O 3.092441 0.000000 18 S 3.649543 1.407371 0.000000 19 O 4.771804 2.625842 1.406147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572862 0.6111457 0.5657698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9589102155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000066 0.000020 0.000438 Rot= 1.000000 -0.000049 -0.000130 -0.000005 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) = -0.135974921516E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072489 -0.001157171 -0.001177346 2 6 0.000034996 0.001155077 0.000076452 3 6 0.000276035 0.000750723 -0.000073524 4 6 0.000146654 0.001581186 -0.003587717 5 6 0.000306760 -0.000124439 0.006650079 6 6 0.000091912 -0.001645589 -0.000432476 7 1 -0.000108232 0.000537674 0.001034026 8 1 -0.000684654 -0.000868705 -0.000283270 9 1 0.000000666 0.001035396 -0.002132881 10 6 -0.000154617 -0.000340972 0.001060018 11 1 0.000190996 -0.000776640 -0.001501904 12 1 0.000142502 -0.000028703 0.000242395 13 6 -0.000180470 -0.000146817 0.000632487 14 1 -0.000186963 0.000034539 -0.000099936 15 1 -0.000041210 -0.000078666 -0.000224187 16 1 0.000366793 -0.000082814 -0.000113952 17 8 0.000103139 0.000203193 0.000397273 18 16 -0.000273811 0.000144999 -0.000310275 19 8 0.000041994 -0.000192269 -0.000155262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006650079 RMS 0.001192509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt159 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27361 NET REACTION COORDINATE UP TO THIS POINT = 31.83616 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069778 -0.146675 2.392629 2 6 0 1.371022 0.685208 1.213705 3 6 0 1.553761 -0.036823 -0.073257 4 6 0 0.991902 -1.397142 -0.147552 5 6 0 0.598544 -2.058668 0.961856 6 6 0 0.696480 -1.434155 2.273464 7 1 0 1.162071 0.337460 3.367574 8 1 0 0.190798 -3.071631 0.913199 9 1 0 0.468038 -2.050250 3.138624 10 6 0 1.441165 2.021332 1.314527 11 1 0 1.307329 2.555802 2.241404 12 1 0 1.620550 2.675992 0.475653 13 6 0 2.215546 0.491326 -1.113642 14 1 0 2.676747 1.467533 -1.095347 15 1 0 2.347091 -0.022278 -2.056834 16 1 0 0.923668 -1.844138 -1.140550 17 8 0 -1.695663 -0.656020 -2.183708 18 16 0 -2.046043 0.231456 -1.149772 19 8 0 -2.344506 1.597457 -1.004156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473988 0.000000 3 C 2.515334 1.486941 0.000000 4 C 2.832358 2.516532 1.473660 0.000000 5 C 2.434110 2.861644 2.464094 1.350235 0.000000 6 C 1.345792 2.463696 2.862616 2.439255 1.455996 7 H 1.092439 2.191744 3.483221 3.923508 3.441870 8 H 3.393624 3.949313 3.469989 2.137960 1.093032 9 H 2.131242 3.464596 3.943205 3.391156 2.180693 10 C 2.449589 1.341757 2.484879 3.745061 4.181003 11 H 2.717109 2.135262 3.484263 4.629511 4.840759 12 H 3.456240 2.137804 2.768596 4.168213 4.868048 13 C 3.743497 2.483415 1.341380 2.448867 3.663995 14 H 4.165813 2.765623 2.137487 3.455920 4.580950 15 H 4.630846 3.485638 2.136390 2.715170 4.039405 16 H 3.922510 3.484283 2.191465 1.091103 2.138186 17 O 5.371215 4.769262 3.923795 3.452274 4.138282 18 S 4.732856 4.179503 3.766888 3.589691 4.086255 19 O 5.122253 4.422245 4.328271 4.564319 5.088614 6 7 8 9 10 6 C 0.000000 7 H 2.133652 0.000000 8 H 2.188004 4.311523 0.000000 9 H 1.086398 2.497050 2.464264 0.000000 10 C 3.662582 2.669891 5.259539 4.566408 0.000000 11 H 4.036573 2.492067 5.888868 4.767087 1.078272 12 H 4.580321 3.747284 5.938923 5.545904 1.079105 13 C 4.181809 4.605950 4.571909 5.253109 2.972640 14 H 4.867252 4.846542 5.551415 5.931248 2.764209 15 H 4.844523 5.563981 4.771714 5.885261 4.045136 16 H 3.446040 5.013919 2.502344 4.308296 4.608369 17 O 5.118029 6.322213 4.357148 5.912080 5.407916 18 S 4.691933 5.541629 4.491067 5.469655 4.630016 19 O 5.401949 5.744188 5.648397 6.195061 4.459514 11 12 13 14 15 11 H 0.000000 12 H 1.797340 0.000000 13 C 4.042679 2.766341 0.000000 14 H 3.767432 2.245878 1.079824 0.000000 15 H 5.118833 3.771208 1.081991 1.803515 0.000000 16 H 5.562758 4.850704 2.669094 3.747331 2.486943 17 O 6.238219 5.401090 4.214143 4.981162 4.094092 18 S 5.305447 4.696985 4.269658 4.882171 4.492969 19 O 4.978753 4.367464 4.693569 5.023761 5.073732 16 17 18 19 16 H 0.000000 17 O 3.059525 0.000000 18 S 3.623169 1.406912 0.000000 19 O 4.748066 2.624976 1.405789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2621352 0.6102297 0.5641110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9951061963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000265 -0.000043 0.000198 Rot= 1.000000 -0.000062 -0.000132 0.000024 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) = -0.135922327067E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262464 0.002139930 0.001736059 2 6 0.000208172 -0.000582380 0.000618919 3 6 -0.000602092 -0.000303231 0.000283823 4 6 -0.001100862 -0.001972276 0.003339166 5 6 -0.000997013 -0.000908586 -0.006264061 6 6 0.000806280 -0.000171087 0.001066404 7 1 -0.000657585 -0.000288174 -0.001336265 8 1 0.001269605 0.001803632 0.000281243 9 1 -0.000592873 -0.000697608 0.001009474 10 6 -0.000293638 -0.000302737 -0.000432689 11 1 0.000032936 0.000331642 0.000856087 12 1 0.000353676 0.000362159 -0.000547083 13 6 0.000102530 0.000072357 -0.001312380 14 1 0.000079207 0.000182348 -0.000158962 15 1 0.000072604 0.000292335 0.000628333 16 1 0.000188748 -0.000117778 0.000296853 17 8 0.000241369 -0.000151190 0.000056207 18 16 -0.000335736 0.000148256 -0.000045906 19 8 -0.000037792 0.000162387 -0.000075223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006264061 RMS 0.001207880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt160 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26628 NET REACTION COORDINATE UP TO THIS POINT = 32.10245 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086881 -0.148909 2.401705 2 6 0 1.375514 0.684384 1.220587 3 6 0 1.546286 -0.034888 -0.071211 4 6 0 0.980290 -1.394120 -0.144167 5 6 0 0.588388 -2.056753 0.957412 6 6 0 0.706770 -1.436551 2.277791 7 1 0 1.184895 0.331062 3.372718 8 1 0 0.192308 -3.064870 0.919372 9 1 0 0.484112 -2.060923 3.140806 10 6 0 1.442005 2.021760 1.320311 11 1 0 1.319276 2.552626 2.254397 12 1 0 1.609029 2.681114 0.478564 13 6 0 2.201047 0.494078 -1.117593 14 1 0 2.664137 1.469207 -1.102036 15 1 0 2.323125 -0.017573 -2.061723 16 1 0 0.899987 -1.835801 -1.139721 17 8 0 -1.691201 -0.658849 -2.184751 18 16 0 -2.044642 0.230821 -1.153859 19 8 0 -2.342278 1.597704 -1.013454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474017 0.000000 3 C 2.517810 1.488374 0.000000 4 C 2.836085 2.517724 1.474173 0.000000 5 C 2.444247 2.864028 2.462432 1.343929 0.000000 6 C 1.348281 2.462370 2.861338 2.437723 1.463579 7 H 1.087586 2.189256 3.482121 3.922575 3.448359 8 H 3.391224 3.943046 3.463424 2.131534 1.083802 9 H 2.136679 3.466778 3.943360 3.388491 2.185887 10 C 2.450985 1.342736 2.485359 3.745145 4.182657 11 H 2.715511 2.135944 3.486433 4.630856 4.843835 12 H 3.461234 2.142909 2.771797 4.170209 4.870152 13 C 3.747033 2.486927 1.342919 2.450122 3.662383 14 H 4.169201 2.769670 2.138806 3.457093 4.580660 15 H 4.633329 3.487731 2.136801 2.715715 4.035188 16 H 3.927115 3.485471 2.191507 1.092089 2.131638 17 O 5.386405 4.775494 3.916338 3.441144 4.125997 18 S 4.753174 4.188219 3.759985 3.579124 4.077168 19 O 5.145201 4.432501 4.321354 4.554792 5.082142 6 7 8 9 10 6 C 0.000000 7 H 2.133524 0.000000 8 H 2.182062 4.305402 0.000000 9 H 1.088215 2.503292 2.455164 0.000000 10 C 3.662957 2.671505 5.253218 4.571659 0.000000 11 H 4.035994 2.490793 5.882909 4.771589 1.081387 12 H 4.583280 3.752168 5.934454 5.553368 1.082212 13 C 4.181964 4.606738 4.566221 5.254509 2.975455 14 H 4.868054 4.848397 5.545618 5.934310 2.768879 15 H 4.843293 5.563296 4.765850 5.884179 4.046407 16 H 3.446175 5.013838 2.500257 4.306570 4.607203 17 O 5.125365 6.335402 4.355700 5.921094 5.411849 18 S 4.703894 5.561461 4.490413 5.485511 4.635265 19 O 5.416243 5.769214 5.647967 6.215457 4.466215 11 12 13 14 15 11 H 0.000000 12 H 1.803898 0.000000 13 C 4.047895 2.771521 0.000000 14 H 3.774664 2.253946 1.079615 0.000000 15 H 5.122746 3.774375 1.080774 1.802166 0.000000 16 H 5.563644 4.850166 2.668629 3.746561 2.486234 17 O 6.251606 5.398159 4.197340 4.966876 4.067085 18 S 5.321929 4.692340 4.253998 4.869177 4.468031 19 O 4.999770 4.360358 4.676605 5.008846 5.047174 16 17 18 19 16 H 0.000000 17 O 3.031758 0.000000 18 S 3.597494 1.406831 0.000000 19 O 4.724106 2.624475 1.405941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660546 0.6099184 0.5629529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9905172405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000222 0.000069 0.000227 Rot= 1.000000 -0.000066 -0.000133 -0.000027 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) = -0.135987687955E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504927 -0.002597921 -0.001426786 2 6 0.000452871 0.000836892 -0.000812225 3 6 0.000260909 0.000730377 -0.000284892 4 6 -0.000098698 0.001575565 -0.003282254 5 6 0.001221493 0.001488671 0.005306700 6 6 0.000651197 0.000804627 -0.001176347 7 1 -0.000147113 0.000414371 0.000660360 8 1 -0.001170772 -0.002108298 -0.000457945 9 1 -0.000248365 0.000242694 0.000092006 10 6 -0.000104763 -0.000305473 0.000050265 11 1 0.000124769 -0.000143074 -0.000700851 12 1 0.000069522 -0.000877456 0.000852562 13 6 -0.001093666 -0.000455114 0.000958455 14 1 0.000088676 0.000218887 -0.000016191 15 1 0.000104436 -0.000028229 0.000186680 16 1 0.000536436 0.000031653 0.000112919 17 8 0.000305913 -0.000283888 -0.000043191 18 16 -0.000428325 0.000392943 0.000041063 19 8 -0.000019593 0.000062774 -0.000060328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005306700 RMS 0.001116437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt161 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26633 NET REACTION COORDINATE UP TO THIS POINT = 32.36877 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091568 -0.154430 2.401246 2 6 0 1.374104 0.683555 1.220710 3 6 0 1.537593 -0.032899 -0.070341 4 6 0 0.969840 -1.390525 -0.143144 5 6 0 0.592619 -2.056288 0.968284 6 6 0 0.718381 -1.440856 2.283529 7 1 0 1.202087 0.324492 3.374699 8 1 0 0.177418 -3.066884 0.920832 9 1 0 0.516331 -2.067878 3.154697 10 6 0 1.449113 2.019303 1.328027 11 1 0 1.340081 2.548677 2.265389 12 1 0 1.616972 2.677153 0.491270 13 6 0 2.182202 0.498253 -1.120311 14 1 0 2.642004 1.474293 -1.110767 15 1 0 2.294767 -0.011633 -2.065802 16 1 0 0.882079 -1.829536 -1.134914 17 8 0 -1.685152 -0.660938 -2.185614 18 16 0 -2.043339 0.232223 -1.158263 19 8 0 -2.341785 1.599545 -1.023247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475029 0.000000 3 C 2.514448 1.485546 0.000000 4 C 2.831372 2.515021 1.473361 0.000000 5 C 2.432980 2.860275 2.462889 1.349373 0.000000 6 C 1.344626 2.464281 2.862544 2.440185 1.457546 7 H 1.090501 2.190477 3.479741 3.920516 3.439535 8 H 3.392592 3.948136 3.469520 2.137793 1.093595 9 H 2.135384 3.470801 3.947782 3.397092 2.187775 10 C 2.450459 1.342150 2.484913 3.744459 4.180124 11 H 2.717905 2.138035 3.487002 4.632000 4.842198 12 H 3.455708 2.136703 2.768770 4.167405 4.866446 13 C 3.743907 2.483493 1.341671 2.447889 3.662606 14 H 4.170231 2.769228 2.138653 3.455374 4.581204 15 H 4.628455 3.483112 2.134393 2.711714 4.035294 16 H 3.918455 3.479464 2.188817 1.088136 2.135098 17 O 5.385723 4.771766 3.905752 3.428260 4.133076 18 S 4.758912 4.188332 3.751924 3.569738 4.087512 19 O 5.156693 4.436463 4.315376 4.547743 5.093332 6 7 8 9 10 6 C 0.000000 7 H 2.130981 0.000000 8 H 2.189418 4.309622 0.000000 9 H 1.092206 2.498418 2.470431 0.000000 10 C 3.663284 2.668759 5.258547 4.572947 0.000000 11 H 4.037724 2.489299 5.890174 4.773050 1.082023 12 H 4.580137 3.744504 5.937238 5.551627 1.077547 13 C 4.181990 4.603905 4.571174 5.256981 2.974117 14 H 4.870284 4.849207 5.551925 5.937983 2.769069 15 H 4.841937 5.559316 4.768408 5.885966 4.044491 16 H 3.444360 5.007879 2.500734 4.311767 4.604472 17 O 5.134051 6.342264 4.348305 5.945160 5.417840 18 S 4.719345 5.575756 4.487595 5.517608 4.644622 19 O 5.435386 5.790226 5.648132 6.250922 4.480579 11 12 13 14 15 11 H 0.000000 12 H 1.800187 0.000000 13 C 4.046773 2.768444 0.000000 14 H 3.774617 2.250352 1.078964 0.000000 15 H 5.121117 3.771948 1.080096 1.800178 0.000000 16 H 5.562425 4.847141 2.666296 3.743421 2.483347 17 O 6.266187 5.404866 4.175527 4.943561 4.034316 18 S 5.341806 4.700693 4.234077 4.847415 4.438722 19 O 5.027138 4.373414 4.657115 4.986131 5.018010 16 17 18 19 16 H 0.000000 17 O 3.010027 0.000000 18 S 3.579031 1.407652 0.000000 19 O 4.707904 2.625272 1.406012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708318 0.6097840 0.5618813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0648588825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000074 -0.000053 0.000386 Rot= 1.000000 -0.000050 -0.000161 0.000026 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) = -0.135770362302E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001817256 0.002999254 0.001085220 2 6 0.000116171 0.000030154 0.001838511 3 6 -0.000712937 0.000157039 -0.000661096 4 6 -0.000866636 -0.001381902 0.004001430 5 6 -0.001429047 -0.001565126 -0.004158007 6 6 0.000380961 -0.003125213 0.001770046 7 1 -0.000565393 0.000206311 -0.000418826 8 1 0.001429244 0.002037961 0.000334413 9 1 -0.000455262 0.001048985 -0.001534021 10 6 0.000084952 -0.000572417 0.001549769 11 1 -0.000186789 -0.000550671 -0.000868712 12 1 0.000301784 0.000888455 -0.000994478 13 6 -0.000535742 0.000239181 -0.000597722 14 1 0.000346828 0.000492247 0.000163354 15 1 0.000348029 -0.000283803 -0.000260904 16 1 0.000079077 -0.000795654 -0.001184356 17 8 0.000100191 0.000255481 0.000525417 18 16 -0.000258677 -0.000057730 -0.000481650 19 8 0.000005991 -0.000022551 -0.000108391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158007 RMS 0.001267765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt162 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27025 NET REACTION COORDINATE UP TO THIS POINT = 32.63902 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102942 -0.154888 2.408818 2 6 0 1.381001 0.682661 1.229469 3 6 0 1.529861 -0.030767 -0.070030 4 6 0 0.964272 -1.389878 -0.138310 5 6 0 0.588692 -2.057514 0.967891 6 6 0 0.723314 -1.442573 2.286186 7 1 0 1.214331 0.321301 3.381375 8 1 0 0.188008 -3.065346 0.929518 9 1 0 0.510669 -2.064627 3.147542 10 6 0 1.460490 2.018508 1.337165 11 1 0 1.353262 2.546564 2.270325 12 1 0 1.624644 2.679373 0.497833 13 6 0 2.162425 0.504348 -1.125431 14 1 0 2.620822 1.482157 -1.116111 15 1 0 2.262426 -0.003049 -2.076517 16 1 0 0.865307 -1.827015 -1.137092 17 8 0 -1.682930 -0.663162 -2.187189 18 16 0 -2.042418 0.231572 -1.163395 19 8 0 -2.341997 1.598929 -1.032334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472981 0.000000 3 C 2.518403 1.489911 0.000000 4 C 2.834130 2.517916 1.473681 0.000000 5 C 2.441456 2.864391 2.463896 1.345541 0.000000 6 C 1.348068 2.462889 2.862773 2.437011 1.460882 7 H 1.088591 2.188392 3.483634 3.921587 3.446025 8 H 3.390604 3.944713 3.465305 2.133082 1.085240 9 H 2.131572 3.461802 3.940572 3.384947 2.181058 10 C 2.449476 1.342536 2.486872 3.747046 4.184537 11 H 2.716558 2.135014 3.485840 4.631243 4.845455 12 H 3.457901 2.140447 2.770615 4.171279 4.871576 13 C 3.748069 2.487564 1.341774 2.449096 3.663574 14 H 4.172410 2.770937 2.138555 3.456708 4.582781 15 H 4.635266 3.489506 2.136214 2.713880 4.036166 16 H 3.927589 3.487839 2.192433 1.094737 2.135556 17 O 5.398398 4.782517 3.899271 3.425449 4.130256 18 S 4.775285 4.201080 3.745056 3.566522 4.087179 19 O 5.175423 4.451518 4.309666 4.545729 5.095038 6 7 8 9 10 6 C 0.000000 7 H 2.133492 0.000000 8 H 2.181855 4.305150 0.000000 9 H 1.083560 2.498493 2.454624 0.000000 10 C 3.663762 2.668314 5.256516 4.566356 0.000000 11 H 4.038602 2.491090 5.886350 4.768915 1.077557 12 H 4.582690 3.747489 5.937346 5.546840 1.080818 13 C 4.183381 4.609088 4.567697 5.252260 2.974857 14 H 4.871366 4.853162 5.548240 5.933899 2.766334 15 H 4.845026 5.567072 4.766248 5.882988 4.047594 16 H 3.447723 5.015339 2.502614 4.305847 4.611316 17 O 5.138928 6.353912 4.357150 5.935936 5.430793 18 S 4.727752 5.591904 4.497193 5.511348 4.660075 19 O 5.446048 5.810389 5.657317 6.247455 4.499942 11 12 13 14 15 11 H 0.000000 12 H 1.798059 0.000000 13 C 4.044324 2.766755 0.000000 14 H 3.769300 2.242881 1.079965 0.000000 15 H 5.120756 3.772192 1.082596 1.804622 0.000000 16 H 5.565679 4.853566 2.667940 3.746050 2.482200 17 O 6.276164 5.414973 4.156581 4.926650 4.001729 18 S 5.355396 4.711555 4.213853 4.828251 4.406872 19 O 5.045840 4.386685 4.636442 4.964899 4.985715 16 17 18 19 16 H 0.000000 17 O 2.991783 0.000000 18 S 3.562771 1.406391 0.000000 19 O 4.694130 2.623950 1.405912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739431 0.6090203 0.5602547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0348554871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000357 0.000223 0.000038 Rot= 1.000000 -0.000035 -0.000109 -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) = -0.136270321518E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116410 -0.001993133 -0.000459170 2 6 0.000701697 0.000233315 -0.001715031 3 6 -0.000386680 0.000689116 0.001716155 4 6 -0.001018131 0.000145246 -0.002947865 5 6 0.001059455 0.001181681 0.001733264 6 6 0.000868464 0.002314368 -0.001476891 7 1 -0.000356756 0.000276711 0.000349260 8 1 -0.000710728 -0.001543003 -0.000411036 9 1 -0.000670875 -0.001329138 0.002045064 10 6 -0.000008833 -0.001011653 -0.001320019 11 1 -0.000059536 0.000515756 0.001088637 12 1 0.000162807 -0.000310942 0.000093519 13 6 -0.000887298 0.000002056 -0.000935330 14 1 0.000208239 -0.000067217 -0.000031513 15 1 0.000356244 0.000378615 0.000907338 16 1 0.000775985 0.000335870 0.001419003 17 8 0.000469780 -0.000626288 -0.000379394 18 16 -0.000595765 0.000730623 0.000362636 19 8 -0.000024480 0.000078016 -0.000038627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947865 RMS 0.000993556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt163 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 32.90020 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103726 -0.157508 2.412008 2 6 0 1.382626 0.681774 1.230616 3 6 0 1.522733 -0.029152 -0.066557 4 6 0 0.960826 -1.389851 -0.136950 5 6 0 0.593068 -2.059179 0.973972 6 6 0 0.724617 -1.444205 2.289734 7 1 0 1.213248 0.319474 3.384491 8 1 0 0.192967 -3.071460 0.932047 9 1 0 0.512039 -2.071018 3.156889 10 6 0 1.475302 2.016772 1.343001 11 1 0 1.384887 2.541816 2.286871 12 1 0 1.641742 2.679620 0.505234 13 6 0 2.136289 0.512854 -1.132188 14 1 0 2.582720 1.495191 -1.128741 15 1 0 2.233299 0.009610 -2.081593 16 1 0 0.874429 -1.829209 -1.124404 17 8 0 -1.680263 -0.665676 -2.189369 18 16 0 -2.039547 0.231933 -1.166767 19 8 0 -2.339781 1.599220 -1.038961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475760 0.000000 3 C 2.517007 1.485834 0.000000 4 C 2.834832 2.517892 1.473837 0.000000 5 C 2.438251 2.863929 2.463329 1.348107 0.000000 6 C 1.346945 2.464648 2.862074 2.438758 1.458330 7 H 1.088683 2.190691 3.482392 3.922505 3.442849 8 H 3.392769 3.948569 3.467150 2.135456 1.089290 9 H 2.136928 3.470780 3.947319 3.393342 2.184453 10 C 2.451191 1.342922 2.484936 3.749669 4.186633 11 H 2.716811 2.139027 3.488195 4.638183 4.849725 12 H 3.460425 2.141193 2.771020 4.175720 4.876028 13 C 3.751919 2.485837 1.343797 2.447958 3.665078 14 H 4.178006 2.769194 2.139025 3.455091 4.584066 15 H 4.636412 3.485137 2.137002 2.712806 4.038158 16 H 3.918338 3.479859 2.186217 1.084236 2.129609 17 O 5.401990 4.784684 3.894955 3.422310 4.137222 18 S 4.779064 4.202507 3.737441 3.562716 4.094218 19 O 5.181989 4.455221 4.303043 4.543366 5.102684 6 7 8 9 10 6 C 0.000000 7 H 2.132561 0.000000 8 H 2.184932 4.307423 0.000000 9 H 1.090891 2.501589 2.460207 0.000000 10 C 3.665814 2.667803 5.263399 4.574723 0.000000 11 H 4.040337 2.484559 5.896193 4.774624 1.083853 12 H 4.586010 3.747534 5.946094 5.556623 1.081167 13 C 4.187177 4.614086 4.569997 5.264102 2.970729 14 H 4.876327 4.860764 5.550862 5.947452 2.758247 15 H 4.847494 5.569075 4.768435 5.893509 4.041176 16 H 3.439042 5.006173 2.497312 4.303402 4.608764 17 O 5.143142 6.356952 4.363487 5.946734 5.443414 18 S 4.732593 5.594844 4.505724 5.523421 4.673194 19 O 5.452813 5.816243 5.667004 6.261684 4.516962 11 12 13 14 15 11 H 0.000000 12 H 1.805325 0.000000 13 C 4.046141 2.760543 0.000000 14 H 3.767842 2.226698 1.079026 0.000000 15 H 5.120093 3.764381 1.078905 1.799159 0.000000 16 H 5.568054 4.855309 2.660378 3.737634 2.478708 17 O 6.302371 5.430249 4.131904 4.895641 3.972857 18 S 5.384229 4.726377 4.185417 4.791932 4.375334 19 O 5.081614 4.405034 4.606960 4.924418 4.952474 16 17 18 19 16 H 0.000000 17 O 3.002401 0.000000 18 S 3.569504 1.407303 0.000000 19 O 4.700274 2.624530 1.405684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765641 0.6092026 0.5593749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0404872632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000055 0.000052 0.000381 Rot= 1.000000 -0.000060 -0.000093 -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) = -0.136477786335E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487228 0.000178667 -0.001134695 2 6 0.000531282 0.000538472 0.001728425 3 6 -0.000421598 0.001054009 -0.002566234 4 6 0.000409147 0.000142485 0.004369353 5 6 -0.000039875 0.000068236 -0.001657242 6 6 0.000301807 -0.000353838 0.001631538 7 1 -0.000272268 0.000320712 0.000203521 8 1 0.000197644 0.000219400 -0.000056084 9 1 -0.000033326 0.000855587 -0.000770520 10 6 0.000227344 -0.000128053 0.001261910 11 1 -0.000147043 -0.000864000 -0.001833064 12 1 -0.000019622 -0.000387207 0.000523699 13 6 -0.001575507 -0.000185738 0.002014767 14 1 0.000533422 0.000420944 0.000141670 15 1 0.000221096 -0.000628492 -0.000542554 16 1 -0.000232683 -0.001430624 -0.003240306 17 8 0.000199542 -0.000001467 0.000262348 18 16 -0.000297949 -0.000142955 -0.000293610 19 8 -0.000068641 0.000323862 -0.000042921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369353 RMS 0.001080623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt164 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27699 NET REACTION COORDINATE UP TO THIS POINT = 33.17719 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099470 -0.157485 2.411790 2 6 0 1.385384 0.680079 1.234489 3 6 0 1.513832 -0.026964 -0.069566 4 6 0 0.965670 -1.392751 -0.130758 5 6 0 0.597706 -2.061909 0.976539 6 6 0 0.725625 -1.444358 2.294307 7 1 0 1.203187 0.321238 3.385210 8 1 0 0.205856 -3.077179 0.936745 9 1 0 0.507896 -2.066177 3.159845 10 6 0 1.493838 2.013722 1.350984 11 1 0 1.402708 2.538788 2.287596 12 1 0 1.675627 2.673228 0.519927 13 6 0 2.113835 0.521564 -1.135882 14 1 0 2.552040 1.508678 -1.138302 15 1 0 2.201205 0.019057 -2.090461 16 1 0 0.869102 -1.834619 -1.131603 17 8 0 -1.678533 -0.667276 -2.190030 18 16 0 -2.038352 0.232085 -1.169995 19 8 0 -2.339912 1.599657 -1.045437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472854 0.000000 3 C 2.519099 1.488949 0.000000 4 C 2.829900 2.517277 1.472956 0.000000 5 C 2.436912 2.864520 2.464675 1.345093 0.000000 6 C 1.345215 2.464088 2.866735 2.437462 1.460905 7 H 1.089716 2.188051 3.486147 3.918699 3.442048 8 H 3.391005 3.949294 3.468036 2.134052 1.088992 9 H 2.133694 3.466829 3.949606 3.389856 2.185157 10 C 2.448464 1.343108 2.486517 3.752144 4.189753 11 H 2.716113 2.136384 3.485921 4.636425 4.851115 12 H 3.453121 2.137167 2.768523 4.178471 4.877697 13 C 3.751802 2.484839 1.340864 2.448093 3.665420 14 H 4.182011 2.770884 2.139689 3.456879 4.587054 15 H 4.638453 3.486804 2.135091 2.712966 4.038331 16 H 3.927019 3.491224 2.193448 1.098300 2.137657 17 O 5.399438 4.788557 3.885558 3.429099 4.141669 18 S 4.777748 4.207637 3.727742 3.569909 4.101075 19 O 5.183562 4.463352 4.295295 4.551704 5.111267 6 7 8 9 10 6 C 0.000000 7 H 2.129663 0.000000 8 H 2.186146 4.305680 0.000000 9 H 1.087760 2.496791 2.460798 0.000000 10 C 3.665833 2.662153 5.267615 4.570518 0.000000 11 H 4.040290 2.482357 5.898842 4.771500 1.077608 12 H 4.583170 3.736965 5.949886 5.549299 1.076407 13 C 4.190247 4.616241 4.570242 5.265806 2.965710 14 H 4.882522 4.867400 5.553421 5.952493 2.751619 15 H 4.852330 5.574076 4.767816 5.897559 4.040124 16 H 3.451050 5.016067 2.502382 4.312843 4.622042 17 O 5.147145 6.353327 4.374389 5.946306 5.458065 18 S 4.738292 5.591549 4.519519 5.523848 4.691048 19 O 5.460534 5.815371 5.681793 6.263605 4.540035 11 12 13 14 15 11 H 0.000000 12 H 1.793659 0.000000 13 C 4.036718 2.750161 0.000000 14 H 3.757508 2.207713 1.080011 0.000000 15 H 5.114100 3.759651 1.082297 1.802405 0.000000 16 H 5.576948 4.868133 2.664766 3.742989 2.475888 17 O 6.310470 5.454651 4.111767 4.872233 3.941235 18 S 5.395990 4.754856 4.162405 4.764703 4.343556 19 O 5.098851 4.441562 4.583266 4.893679 4.920580 16 17 18 19 16 H 0.000000 17 O 2.995563 0.000000 18 S 3.567355 1.406695 0.000000 19 O 4.701004 2.624214 1.405954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785719 0.6090259 0.5584014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0542622762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000199 0.000102 -0.000001 Rot= 1.000000 -0.000023 -0.000086 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) = -0.136714210420E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034774 0.001314791 0.001121445 2 6 0.000427522 0.000805343 -0.000933451 3 6 -0.000436557 0.000286264 0.002645067 4 6 -0.001290901 -0.000624484 -0.004817011 5 6 0.000350303 -0.000978565 0.001839944 6 6 -0.000728739 -0.001849082 -0.001241575 7 1 -0.000279240 0.000355186 0.000073030 8 1 -0.000015432 0.000173434 -0.000092733 9 1 -0.000144322 -0.000180752 0.000309443 10 6 0.000126274 -0.002456052 0.000259776 11 1 -0.000202629 0.000335362 0.001203999 12 1 0.000210292 0.001153929 -0.001684781 13 6 -0.000601389 0.000509559 -0.002506677 14 1 0.000369036 -0.000132611 0.000241524 15 1 0.000418382 0.000178364 0.000666025 16 1 0.000914478 0.000930449 0.002974482 17 8 0.000403245 -0.000430143 -0.000183325 18 16 -0.000541109 0.000576448 0.000185792 19 8 -0.000013989 0.000032560 -0.000060975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817011 RMS 0.001184249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt165 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27457 NET REACTION COORDINATE UP TO THIS POINT = 33.45176 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096902 -0.155447 2.416198 2 6 0 1.389936 0.679974 1.237751 3 6 0 1.509407 -0.025145 -0.066676 4 6 0 0.966047 -1.394205 -0.133266 5 6 0 0.604406 -2.065594 0.980363 6 6 0 0.717722 -1.444502 2.293293 7 1 0 1.185510 0.326737 3.385530 8 1 0 0.226039 -3.084751 0.940251 9 1 0 0.487257 -2.059786 3.161119 10 6 0 1.511705 2.011951 1.357918 11 1 0 1.428482 2.533838 2.300923 12 1 0 1.697281 2.676852 0.522043 13 6 0 2.091506 0.528412 -1.144252 14 1 0 2.522046 1.519680 -1.147184 15 1 0 2.172575 0.026759 -2.098959 16 1 0 0.896831 -1.842120 -1.116799 17 8 0 -1.676831 -0.669354 -2.190842 18 16 0 -2.036487 0.231716 -1.172003 19 8 0 -2.339443 1.598915 -1.048813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473953 0.000000 3 C 2.520279 1.487614 0.000000 4 C 2.837502 2.522219 1.474449 0.000000 5 C 2.439844 2.867306 2.465512 1.349710 0.000000 6 C 1.349276 2.465652 2.865449 2.439751 1.456839 7 H 1.086258 2.186212 3.485177 3.923230 3.441766 8 H 3.393765 3.951748 3.467294 2.134946 1.087866 9 H 2.133795 3.467053 3.950091 3.394880 2.183908 10 C 2.447373 1.342919 2.485806 3.758094 4.194295 11 H 2.712100 2.137436 3.487186 4.644206 4.855693 12 H 3.459797 2.143413 2.771763 4.187796 4.888274 13 C 3.759483 2.487792 1.344037 2.446469 3.668013 14 H 4.187455 2.770324 2.139957 3.455414 4.588898 15 H 4.645097 3.488961 2.138378 2.709022 4.039718 16 H 3.920073 3.485401 2.186186 1.082939 2.129212 17 O 5.402084 4.793849 3.883195 3.426927 4.148502 18 S 4.779457 4.212863 3.723048 3.569006 4.109091 19 O 5.185803 4.470021 4.291365 4.552280 5.119807 6 7 8 9 10 6 C 0.000000 7 H 2.132860 0.000000 8 H 2.182405 4.305603 0.000000 9 H 1.088490 2.496679 2.459887 0.000000 10 C 3.667752 2.656607 5.272926 4.569471 0.000000 11 H 4.041340 2.471175 5.904730 4.767308 1.080995 12 H 4.591560 3.739587 5.961167 5.555593 1.084075 13 C 4.194805 4.623898 4.569471 5.273387 2.966128 14 H 4.886598 4.873904 5.552460 5.959397 2.745661 15 H 4.855212 5.580672 4.765218 5.904438 4.040759 16 H 3.437864 5.005821 2.495105 4.302989 4.621273 17 O 5.142199 6.346741 4.388485 5.938019 5.472646 18 S 4.733250 5.582240 4.536474 5.513276 4.707377 19 O 5.456951 5.805784 5.698667 6.252987 4.560075 11 12 13 14 15 11 H 0.000000 12 H 1.804749 0.000000 13 C 4.041110 2.747316 0.000000 14 H 3.756840 2.192169 1.080733 0.000000 15 H 5.118406 3.757465 1.081523 1.804665 0.000000 16 H 5.577857 4.873154 2.654699 3.734160 2.466754 17 O 6.330826 5.471880 4.090276 4.848882 3.912920 18 S 5.419131 4.773835 4.138735 4.737055 4.314795 19 O 5.127579 4.463706 4.559429 4.863130 4.892115 16 17 18 19 16 H 0.000000 17 O 3.025340 0.000000 18 S 3.592798 1.406880 0.000000 19 O 4.724279 2.624563 1.405770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785617 0.6090281 0.5578127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0001339264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000018 0.000145 0.000194 Rot= 1.000000 0.000002 -0.000017 -0.000027 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) = -0.136827648328E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194117 -0.002828716 -0.002281930 2 6 0.000660954 0.000210197 -0.000320351 3 6 -0.000402698 0.000856329 -0.001661107 4 6 0.000932318 0.000031401 0.006730996 5 6 0.000806006 0.001264373 -0.003350656 6 6 0.000921182 0.003199727 0.001755965 7 1 0.000145613 0.000487661 0.001461543 8 1 -0.000282467 -0.000411084 -0.000153490 9 1 -0.000018280 -0.000243546 -0.000002536 10 6 0.000519887 0.000582476 -0.000986074 11 1 -0.000027894 -0.000204901 -0.000625100 12 1 -0.000383306 -0.001255168 0.001502868 13 6 -0.001518134 -0.000026593 0.001285494 14 1 0.000314500 -0.000505796 -0.000076160 15 1 0.000258328 0.000186489 0.000588134 16 1 -0.000563018 -0.001511573 -0.003779190 17 8 0.000284445 -0.000221157 -0.000038250 18 16 -0.000413381 0.000169804 0.000010346 19 8 -0.000039938 0.000220079 -0.000060502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006730996 RMS 0.001471682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt166 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27406 NET REACTION COORDINATE UP TO THIS POINT = 33.72582 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085161 -0.155782 2.413049 2 6 0 1.388906 0.679291 1.235314 3 6 0 1.505239 -0.024392 -0.067039 4 6 0 0.981351 -1.399885 -0.123956 5 6 0 0.612291 -2.069321 0.980590 6 6 0 0.713874 -1.442313 2.296426 7 1 0 1.169555 0.330173 3.391829 8 1 0 0.244707 -3.093739 0.942376 9 1 0 0.468171 -2.057616 3.159101 10 6 0 1.527392 2.009490 1.360359 11 1 0 1.454906 2.527782 2.308956 12 1 0 1.730098 2.671180 0.534057 13 6 0 2.073615 0.535287 -1.147446 14 1 0 2.487923 1.531655 -1.162106 15 1 0 2.158497 0.034134 -2.097821 16 1 0 0.910786 -1.852599 -1.122363 17 8 0 -1.677887 -0.668971 -2.191645 18 16 0 -2.036788 0.232346 -1.172893 19 8 0 -2.338477 1.599968 -1.051159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475354 0.000000 3 C 2.518842 1.484865 0.000000 4 C 2.827537 2.517278 1.472983 0.000000 5 C 2.436632 2.867557 2.465080 1.343270 0.000000 6 C 1.344105 2.466340 2.867529 2.435486 1.461123 7 H 1.096032 2.195577 3.493160 3.922916 3.447055 8 H 3.391288 3.953575 3.468249 2.132804 1.089041 9 H 2.134068 3.469780 3.951897 3.387393 2.183305 10 C 2.447882 1.343221 2.484880 3.758349 4.197420 11 H 2.710916 2.138688 3.487331 4.644339 4.858798 12 H 3.455180 2.139111 2.770918 4.191321 4.890934 13 C 3.759221 2.483366 1.342971 2.446520 3.667150 14 H 4.194868 2.771639 2.141523 3.455638 4.590879 15 H 4.640697 3.481133 2.134069 2.708916 4.036322 16 H 3.925396 3.492521 2.193040 1.098520 2.135060 17 O 5.394535 4.792397 3.880944 3.446900 4.155595 18 S 4.770345 4.211247 3.719514 3.587982 4.117376 19 O 5.177325 4.468667 4.287329 4.569472 5.128227 6 7 8 9 10 6 C 0.000000 7 H 2.132900 0.000000 8 H 2.186498 4.310259 0.000000 9 H 1.087739 2.499528 2.457104 0.000000 10 C 3.667830 2.659892 5.278535 4.571518 0.000000 11 H 4.038681 2.466481 5.910467 4.766788 1.083382 12 H 4.589061 3.736494 5.967194 5.553812 1.077822 13 C 4.197624 4.632971 4.569692 5.277021 2.959852 14 H 4.894198 4.890806 5.554739 5.969514 2.741127 15 H 4.855537 5.585867 4.763295 5.904901 4.032287 16 H 3.448946 5.020895 2.499447 4.309162 4.632477 17 O 5.144060 6.346763 4.404311 5.929956 5.483128 18 S 4.733582 5.579149 4.554385 5.503174 4.720062 19 O 5.456981 5.801621 5.716459 6.243515 4.574720 11 12 13 14 15 11 H 0.000000 12 H 1.801821 0.000000 13 C 4.037271 2.739981 0.000000 14 H 3.756018 2.179401 1.079173 0.000000 15 H 5.112046 3.750243 1.077763 1.796288 0.000000 16 H 5.590864 4.886673 2.656087 3.733914 2.463344 17 O 6.347364 5.495492 4.076071 4.822517 3.901410 18 S 5.439139 4.801148 4.121630 4.707582 4.300605 19 O 5.151792 4.495966 4.539754 4.828158 4.875460 16 17 18 19 16 H 0.000000 17 O 3.040652 0.000000 18 S 3.610781 1.406783 0.000000 19 O 4.741624 2.623961 1.405783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2786389 0.6090566 0.5573825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0008590759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000089 -0.000059 0.000080 Rot= 1.000000 -0.000043 -0.000019 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) = -0.136756438101E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296103 0.004350377 0.002620921 2 6 0.000130289 0.000806478 0.002577124 3 6 0.000239888 0.000285368 -0.001053886 4 6 0.000047944 -0.000119851 -0.006761927 5 6 0.000274726 -0.001861909 0.003804760 6 6 -0.001869915 -0.002698266 -0.001432602 7 1 -0.000359450 -0.000930710 -0.002885076 8 1 -0.000324230 0.000248656 -0.000072013 9 1 0.000453823 -0.000175264 0.000558898 10 6 0.000904534 -0.000999605 0.002379029 11 1 -0.000386640 -0.000688794 -0.001561791 12 1 -0.000259963 0.000747143 -0.000858049 13 6 -0.001392711 0.000299902 0.000693163 14 1 0.000540963 0.000323502 0.000509804 15 1 0.000318647 -0.000923488 -0.001306932 16 1 0.000529889 0.001177666 0.002863933 17 8 0.000346128 -0.000360527 -0.000129900 18 16 -0.000426658 0.000270834 0.000085345 19 8 -0.000063367 0.000248486 -0.000030802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761927 RMS 0.001626857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt167 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27210 NET REACTION COORDINATE UP TO THIS POINT = 33.99792 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077608 -0.150340 2.416518 2 6 0 1.394152 0.678336 1.241872 3 6 0 1.501145 -0.023036 -0.070348 4 6 0 0.985004 -1.402549 -0.130183 5 6 0 0.621269 -2.073311 0.983775 6 6 0 0.704763 -1.441717 2.295717 7 1 0 1.129385 0.338218 3.378258 8 1 0 0.264166 -3.102079 0.943575 9 1 0 0.456468 -2.053082 3.165328 10 6 0 1.545821 2.007337 1.366574 11 1 0 1.463606 2.527590 2.302987 12 1 0 1.766906 2.667480 0.541804 13 6 0 2.058788 0.540492 -1.151486 14 1 0 2.464915 1.541919 -1.164161 15 1 0 2.131482 0.040182 -2.112586 16 1 0 0.942458 -1.863111 -1.112429 17 8 0 -1.676808 -0.670832 -2.190734 18 16 0 -2.036939 0.232154 -1.173953 19 8 0 -2.339465 1.599697 -1.053098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471971 0.000000 3 C 2.525884 1.491741 0.000000 4 C 2.839417 2.525871 1.474123 0.000000 5 C 2.441068 2.869761 2.467587 1.350233 0.000000 6 C 1.349541 2.465861 2.871435 2.442347 1.458449 7 H 1.079960 2.179432 3.487347 3.919218 3.436161 8 H 3.397648 3.956942 3.469677 2.135642 1.089725 9 H 2.137044 3.469809 3.960054 3.400432 2.187862 10 C 2.444826 1.343427 2.487801 3.765916 4.201550 11 H 2.707987 2.133196 3.484224 4.647082 4.859850 12 H 3.453954 2.141433 2.772045 4.198580 4.897236 13 C 3.764388 2.487751 1.340668 2.443661 3.668483 14 H 4.196382 2.771516 2.138776 3.453858 4.591573 15 H 4.654001 3.493320 2.138237 2.706622 4.041664 16 H 3.924961 3.493668 2.187222 1.085695 2.131060 17 O 5.393004 4.799358 3.874927 3.444782 4.162405 18 S 4.768458 4.219914 3.714984 3.590801 4.127594 19 O 5.174674 4.478358 4.283613 4.573549 5.138656 6 7 8 9 10 6 C 0.000000 7 H 2.126115 0.000000 8 H 2.186142 4.302549 0.000000 9 H 1.091623 2.493285 2.464460 0.000000 10 C 3.669694 2.646932 5.284666 4.572658 0.000000 11 H 4.041199 2.461963 5.914374 4.768701 1.074379 12 H 4.592370 3.725234 5.975572 5.557322 1.079312 13 C 4.200684 4.628530 4.569275 5.284783 2.958952 14 H 4.896015 4.885294 5.554508 5.975145 2.732392 15 H 4.864636 5.589489 4.764535 5.919780 4.039462 16 H 3.442315 5.004703 2.494448 4.309464 4.635717 17 O 5.137547 6.317165 4.416134 5.928649 5.496577 18 S 4.728360 5.546123 4.571227 5.501704 4.737269 19 O 5.452713 5.767249 5.733436 6.241406 4.595261 11 12 13 14 15 11 H 0.000000 12 H 1.792575 0.000000 13 C 4.029415 2.734320 0.000000 14 H 3.741026 2.159727 1.080720 0.000000 15 H 5.111803 3.752518 1.085959 1.807180 0.000000 16 H 5.587030 4.893103 2.650476 3.730251 2.456953 17 O 6.347096 5.519987 4.062268 4.806661 3.874883 18 S 5.441686 4.831549 4.107379 4.688525 4.277104 19 O 5.156320 4.532786 4.525066 4.806011 4.852212 16 17 18 19 16 H 0.000000 17 O 3.073244 0.000000 18 S 3.642901 1.406741 0.000000 19 O 4.771329 2.624620 1.405810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2769358 0.6087146 0.5568886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9220864128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000054 0.000055 -0.000124 Rot= 1.000000 0.000030 0.000019 -0.000028 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) = -0.136109986853E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002960265 -0.005013249 -0.004230070 2 6 0.000370252 0.000153087 -0.003605690 3 6 -0.000820566 -0.000337449 0.004348687 4 6 0.000784325 -0.000923231 0.006504893 5 6 0.001082880 0.001384764 -0.002856811 6 6 0.000554913 0.001690190 0.000962327 7 1 0.000953427 0.001920295 0.004575625 8 1 -0.000040098 0.000578385 0.000092574 9 1 0.000382448 0.000693279 -0.001372560 10 6 0.001074123 -0.002254219 -0.001765660 11 1 -0.000255168 0.001288552 0.002593410 12 1 -0.000453298 0.000105937 -0.000786831 13 6 -0.000825631 0.000971364 -0.004163959 14 1 0.000666849 -0.000596472 -0.000004459 15 1 0.000410278 0.001085886 0.002329232 16 1 -0.000769661 -0.000896857 -0.002522329 17 8 0.000294773 -0.000268632 -0.000139173 18 16 -0.000416584 0.000247920 0.000113573 19 8 -0.000032997 0.000170449 -0.000072778 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504893 RMS 0.001989263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt168 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 34.26708 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061975 -0.150452 2.410175 2 6 0 1.391362 0.678088 1.236857 3 6 0 1.502534 -0.023917 -0.065296 4 6 0 1.000231 -1.408329 -0.121981 5 6 0 0.629773 -2.077011 0.984755 6 6 0 0.698482 -1.440067 2.295339 7 1 0 1.114894 0.346167 3.385500 8 1 0 0.284617 -3.108671 0.947858 9 1 0 0.438803 -2.045110 3.161229 10 6 0 1.558214 2.004164 1.367169 11 1 0 1.488070 2.525089 2.313902 12 1 0 1.786099 2.664661 0.539236 13 6 0 2.044405 0.546401 -1.158053 14 1 0 2.444717 1.550047 -1.170987 15 1 0 2.122185 0.047738 -2.111298 16 1 0 0.962426 -1.872614 -1.112426 17 8 0 -1.676700 -0.669811 -2.190510 18 16 0 -2.037517 0.233038 -1.173236 19 8 0 -2.338648 1.601021 -1.052796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473652 0.000000 3 C 2.517551 1.483500 0.000000 4 C 2.828053 2.520429 1.473811 0.000000 5 C 2.435211 2.869520 2.465667 1.345079 0.000000 6 C 1.344775 2.467194 2.867852 2.436287 1.458784 7 H 1.095759 2.191637 3.492165 3.923496 3.445389 8 H 3.390238 3.955749 3.467781 2.132561 1.088492 9 H 2.131233 3.467908 3.953126 3.391188 2.185069 10 C 2.444686 1.342869 2.483579 3.764840 4.202884 11 H 2.710968 2.140278 3.486864 4.652235 4.866481 12 H 3.456824 2.142186 2.770256 4.200481 4.900921 13 C 3.766036 2.485840 1.346479 2.446368 3.670845 14 H 4.198619 2.769040 2.141874 3.455278 4.593125 15 H 4.648338 3.484478 2.138978 2.708560 4.040717 16 H 3.922305 3.494167 2.192232 1.094519 2.133214 17 O 5.379255 4.793400 3.878304 3.462684 4.169213 18 S 4.753393 4.214716 3.718268 3.609313 4.136144 19 O 5.159851 4.472951 4.286053 4.590285 5.146946 6 7 8 9 10 6 C 0.000000 7 H 2.133654 0.000000 8 H 2.184314 4.308986 0.000000 9 H 1.087785 2.495115 2.460477 0.000000 10 C 3.669246 2.649368 5.285731 4.568189 0.000000 11 H 4.043051 2.456682 5.920610 4.765044 1.082860 12 H 4.595171 3.731909 5.979362 5.556257 1.083356 13 C 4.205173 4.641977 4.570696 5.286784 2.956044 14 H 4.899544 4.896870 5.555104 5.976365 2.726600 15 H 4.864045 5.596291 4.764242 5.917206 4.030558 16 H 3.445232 5.017726 2.496403 4.309067 4.640341 17 O 5.133968 6.317997 4.432173 5.916749 5.501989 18 S 4.723979 5.543696 4.588939 5.487231 4.745506 19 O 5.448154 5.761951 5.750246 6.226276 4.604811 11 12 13 14 15 11 H 0.000000 12 H 1.804921 0.000000 13 C 4.034747 2.726634 0.000000 14 H 3.743038 2.144995 1.080611 0.000000 15 H 5.110945 3.739862 1.078606 1.801428 0.000000 16 H 5.599627 4.898294 2.650358 3.730312 2.455716 17 O 6.364973 5.528217 4.048674 4.790957 3.866869 18 S 5.462911 4.844109 4.093961 4.671717 4.268187 19 O 5.179993 4.547464 4.509374 4.785096 4.840676 16 17 18 19 16 H 0.000000 17 O 3.094186 0.000000 18 S 3.665669 1.407186 0.000000 19 O 4.792367 2.624737 1.405903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2760727 0.6091158 0.5570621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9326634323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000239 0.000106 0.000109 Rot= 1.000000 0.000008 0.000002 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137313361558E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346907 0.003837476 0.003118788 2 6 0.000238855 0.000758979 0.002035387 3 6 0.001013268 0.000849368 -0.005702315 4 6 0.001334782 0.000118948 -0.002902315 5 6 0.000408149 -0.001483041 0.001468485 6 6 -0.001286416 -0.001292501 -0.000216772 7 1 0.000010902 -0.001241848 -0.002446931 8 1 -0.000532104 -0.000081735 -0.000097143 9 1 0.000236908 -0.000587246 0.000292024 10 6 0.001517922 0.001450166 0.000143840 11 1 -0.000372961 -0.000790398 -0.001459251 12 1 -0.000787566 -0.000834101 0.001154617 13 6 -0.002195158 -0.000758589 0.004100753 14 1 0.000167791 -0.000339538 -0.000016997 15 1 0.000209009 -0.000524018 -0.000565259 16 1 -0.000180740 0.000783189 0.001186784 17 8 0.000179277 0.000002970 0.000165007 18 16 -0.000282191 0.000003608 -0.000180390 19 8 -0.000026634 0.000128311 -0.000078313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702315 RMS 0.001482380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt169 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25825 NET REACTION COORDINATE UP TO THIS POINT = 34.52533 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053117 -0.145423 2.414682 2 6 0 1.393331 0.677730 1.239965 3 6 0 1.495985 -0.022820 -0.072006 4 6 0 1.011051 -1.412753 -0.123661 5 6 0 0.640070 -2.081409 0.986205 6 6 0 0.689885 -1.438444 2.294464 7 1 0 1.083085 0.351778 3.382071 8 1 0 0.306183 -3.117698 0.950682 9 1 0 0.418913 -2.044449 3.157464 10 6 0 1.577967 2.002035 1.370237 11 1 0 1.510146 2.519743 2.315642 12 1 0 1.822354 2.656074 0.547917 13 6 0 2.031660 0.551544 -1.156495 14 1 0 2.418670 1.559554 -1.177122 15 1 0 2.111834 0.053970 -2.111295 16 1 0 0.992502 -1.882822 -1.107784 17 8 0 -1.677242 -0.670760 -2.189344 18 16 0 -2.039522 0.233090 -1.174537 19 8 0 -2.340045 1.601380 -1.054968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474207 0.000000 3 C 2.528791 1.490831 0.000000 4 C 2.837443 2.525021 1.473004 0.000000 5 C 2.441147 2.871349 2.467831 1.347787 0.000000 6 C 1.348441 2.466779 2.872972 2.439495 1.458571 7 H 1.088094 2.188862 3.498780 3.925419 3.443376 8 H 3.396414 3.958642 3.469840 2.134922 1.089329 9 H 2.135472 3.469373 3.959362 3.393442 2.182807 10 C 2.444977 1.343446 2.487333 3.770133 4.207333 11 H 2.705882 2.136291 3.487935 4.654441 4.867755 12 H 3.453248 2.139354 2.768988 4.202925 4.902411 13 C 3.767840 2.483226 1.339014 2.442714 3.668805 14 H 4.203896 2.769701 2.139285 3.453373 4.593476 15 H 4.652431 3.483715 2.131635 2.704384 4.039857 16 H 3.928104 3.497001 2.187679 1.090783 2.132706 17 O 5.378466 4.796561 3.869407 3.470521 4.176598 18 S 4.752914 4.220427 3.712260 3.622035 4.148003 19 O 5.157844 4.478610 4.280113 4.602410 5.158528 6 7 8 9 10 6 C 0.000000 7 H 2.131288 0.000000 8 H 2.184690 4.307260 0.000000 9 H 1.088778 2.496693 2.456513 0.000000 10 C 3.671483 2.648723 5.291987 4.572923 0.000000 11 H 4.042342 2.453513 5.923967 4.767736 1.080005 12 H 4.593255 3.726758 5.983096 5.556465 1.078750 13 C 4.203515 4.640936 4.569552 5.286812 2.948582 14 H 4.901898 4.901913 5.555794 5.981347 2.718751 15 H 4.864150 5.596793 4.763986 5.918545 4.025051 16 H 3.444466 5.016019 2.496645 4.306678 4.644941 17 O 5.128076 6.301242 4.447611 5.905018 5.514602 18 S 4.719922 5.525164 4.609411 5.476981 4.763536 19 O 5.444236 5.741659 5.770169 6.216792 4.625253 11 12 13 14 15 11 H 0.000000 12 H 1.800253 0.000000 13 C 4.025111 2.716224 0.000000 14 H 3.734538 2.129250 1.079947 0.000000 15 H 5.102924 3.731776 1.079653 1.798225 0.000000 16 H 5.600927 4.902201 2.647331 3.726757 2.451755 17 O 6.374452 5.550458 4.039400 4.772356 3.858551 18 S 5.478164 4.873581 4.083658 4.651343 4.259502 19 O 5.198882 4.583360 4.497140 4.760467 4.830065 16 17 18 19 16 H 0.000000 17 O 3.125124 0.000000 18 S 3.697934 1.406422 0.000000 19 O 4.821652 2.624640 1.405997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2746285 0.6085161 0.5563230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8614703271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000237 -0.000117 0.000040 Rot= 1.000000 -0.000019 0.000037 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137288002703E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002084502 -0.001861428 -0.002324535 2 6 -0.000069494 -0.000243340 -0.000895050 3 6 -0.000953013 -0.000821561 0.006801114 4 6 0.000545205 -0.001168956 0.001432765 5 6 0.001047862 0.000488882 -0.000889068 6 6 -0.000024168 0.001626931 0.000313588 7 1 0.000681879 0.000234758 0.000658599 8 1 -0.000271960 0.000380588 -0.000123701 9 1 0.000392819 0.000036549 0.000106691 10 6 0.001271128 -0.001555343 0.000815256 11 1 -0.000348245 0.000195534 -0.000138601 12 1 -0.000568157 0.000667898 -0.000608666 13 6 0.000242467 0.002262385 -0.004220712 14 1 0.000548955 0.000118569 0.000339265 15 1 0.000370120 -0.000408143 -0.000780621 16 1 -0.000649349 -0.000079283 -0.000381761 17 8 0.000337041 -0.000431076 -0.000347770 18 16 -0.000468282 0.000564172 0.000332076 19 8 -0.000000306 -0.000007138 -0.000088870 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801114 RMS 0.001349882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt170 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 34.79499 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036214 -0.143618 2.407859 2 6 0 1.393955 0.676957 1.239213 3 6 0 1.501647 -0.023661 -0.064614 4 6 0 1.025770 -1.417938 -0.118582 5 6 0 0.648579 -2.084786 0.987177 6 6 0 0.683577 -1.437163 2.294163 7 1 0 1.057956 0.359124 3.376506 8 1 0 0.317370 -3.122259 0.949803 9 1 0 0.412570 -2.041819 3.159731 10 6 0 1.591066 1.998717 1.373462 11 1 0 1.516463 2.517334 2.314876 12 1 0 1.843350 2.656585 0.552244 13 6 0 2.018008 0.556512 -1.165753 14 1 0 2.403502 1.565967 -1.183990 15 1 0 2.090455 0.057716 -2.124433 16 1 0 1.013703 -1.890994 -1.103626 17 8 0 -1.676999 -0.670350 -2.188302 18 16 0 -2.041695 0.234086 -1.173743 19 8 0 -2.339736 1.602716 -1.056212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472092 0.000000 3 C 2.518758 1.484058 0.000000 4 C 2.829647 2.523441 1.474239 0.000000 5 C 2.436541 2.871643 2.466217 1.345237 0.000000 6 C 1.345562 2.467198 2.868982 2.436967 1.459059 7 H 1.091558 2.186763 3.490658 3.921049 3.442264 8 H 3.393370 3.959398 3.468841 2.132600 1.089700 9 H 2.134809 3.470339 3.956697 3.393019 2.185758 10 C 2.442835 1.343102 2.483157 3.770847 4.208622 11 H 2.705542 2.135192 3.481214 4.652835 4.867805 12 H 3.454840 2.143084 2.771461 4.209535 4.908895 13 C 3.771579 2.487532 1.347493 2.445313 3.672452 14 H 4.206369 2.771541 2.143190 3.454986 4.595837 15 H 4.657642 3.490371 2.143868 2.708237 4.043691 16 H 3.922289 3.496836 2.191932 1.092812 2.131274 17 O 5.363177 4.795191 3.877118 3.485339 4.182417 18 S 4.737515 4.221633 3.721810 3.640314 4.157441 19 O 5.142616 4.479559 4.287725 4.618455 5.167508 6 7 8 9 10 6 C 0.000000 7 H 2.130323 0.000000 8 H 2.186540 4.307828 0.000000 9 H 1.090074 2.495605 2.461747 0.000000 10 C 3.671036 2.642850 5.293976 4.572258 0.000000 11 H 4.041309 2.448501 5.925053 4.766365 1.077400 12 H 4.597623 3.724463 5.990134 5.560677 1.082052 13 C 4.210282 4.646803 4.571772 5.295146 2.951245 14 H 4.906576 4.905618 5.557380 5.987307 2.718066 15 H 4.872162 5.605107 4.765185 5.928384 4.031394 16 H 3.443823 5.013638 2.493484 4.308169 4.647490 17 O 5.123750 6.285450 4.453882 5.903278 5.521805 18 S 4.716625 5.507107 4.619489 5.475597 4.774843 19 O 5.441167 5.721871 5.780112 6.215465 4.638031 11 12 13 14 15 11 H 0.000000 12 H 1.798087 0.000000 13 C 4.026308 2.718884 0.000000 14 H 3.732828 2.125495 1.080711 0.000000 15 H 5.107510 3.738955 1.083103 1.804786 0.000000 16 H 5.601096 4.910264 2.646275 3.726738 2.449267 17 O 6.374805 5.565244 4.025404 4.760278 3.837691 18 S 5.481257 4.892965 4.072495 4.640451 4.243770 19 O 5.202982 4.603909 4.482909 4.745101 4.811934 16 17 18 19 16 H 0.000000 17 O 3.147439 0.000000 18 S 3.722409 1.407244 0.000000 19 O 4.842913 2.624438 1.405629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2730105 0.6084056 0.5562374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8265120008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000090 0.000052 -0.000174 Rot= 1.000000 0.000013 -0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137702670736E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480774 0.001441531 0.002054107 2 6 0.000356978 0.000829112 0.000214863 3 6 0.001657485 0.000943696 -0.006678718 4 6 0.001449986 0.000778841 -0.001746655 5 6 -0.000051695 -0.001501289 0.001648698 6 6 -0.000956613 -0.001803569 0.000016501 7 1 0.000329096 -0.000384670 -0.000418314 8 1 -0.000158811 0.000442600 0.000139905 9 1 0.000274527 0.000358618 -0.000556326 10 6 0.000948264 0.000280969 -0.001299106 11 1 -0.000261306 0.000628530 0.001106160 12 1 -0.000483539 -0.000666248 0.000416834 13 6 -0.002101264 -0.002072129 0.003331107 14 1 -0.000113194 -0.000426931 -0.000092972 15 1 0.000013192 0.000435410 0.001562570 16 1 -0.000320090 0.000601152 0.000399977 17 8 0.000134609 0.000052863 0.000212676 18 16 -0.000139331 -0.000358809 -0.000276303 19 8 -0.000097521 0.000420323 -0.000035005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678718 RMS 0.001328945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt171 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26005 NET REACTION COORDINATE UP TO THIS POINT = 35.05504 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022515 -0.140022 2.408515 2 6 0 1.392842 0.677185 1.238205 3 6 0 1.495423 -0.022854 -0.072847 4 6 0 1.038427 -1.422704 -0.118539 5 6 0 0.660950 -2.090182 0.990815 6 6 0 0.675549 -1.436902 2.294113 7 1 0 1.026919 0.366261 3.372594 8 1 0 0.342374 -3.130490 0.955717 9 1 0 0.395871 -2.035128 3.157937 10 6 0 1.607564 1.996376 1.376725 11 1 0 1.540675 2.513319 2.326022 12 1 0 1.872088 2.650898 0.559437 13 6 0 2.004051 0.559513 -1.167120 14 1 0 2.374598 1.573605 -1.194266 15 1 0 2.080752 0.060863 -2.120575 16 1 0 1.039999 -1.900437 -1.100391 17 8 0 -1.674482 -0.670484 -2.185842 18 16 0 -2.042683 0.235012 -1.173941 19 8 0 -2.340282 1.604631 -1.056950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474651 0.000000 3 C 2.528740 1.489777 0.000000 4 C 2.833995 2.525055 1.473266 0.000000 5 C 2.437976 2.873185 2.470135 1.348585 0.000000 6 C 1.347357 2.469578 2.876496 2.439831 1.457935 7 H 1.088940 2.187736 3.498853 3.922823 3.441063 8 H 3.393540 3.960009 3.470571 2.134256 1.088560 9 H 2.132075 3.469289 3.961846 3.394589 2.183968 10 C 2.443577 1.343710 2.488198 3.774897 4.212477 11 H 2.704721 2.139296 3.491246 4.660517 4.873286 12 H 3.453997 2.141482 2.773195 4.212942 4.912309 13 C 3.773317 2.484555 1.339883 2.441544 3.671714 14 H 4.212442 2.772062 2.139909 3.452594 4.597228 15 H 4.655413 3.483457 2.131386 2.701030 4.040245 16 H 3.925785 3.498238 2.188281 1.091908 2.133735 17 O 5.353811 4.790489 3.864255 3.492771 4.190577 18 S 4.729702 4.220995 3.714444 3.654468 4.171610 19 O 5.134362 4.479298 4.281332 4.632607 5.181929 6 7 8 9 10 6 C 0.000000 7 H 2.130253 0.000000 8 H 2.184159 4.305481 0.000000 9 H 1.087329 2.492182 2.460173 0.000000 10 C 3.673915 2.641574 5.297425 4.570989 0.000000 11 H 4.043972 2.443177 5.930113 4.763510 1.082990 12 H 4.599012 3.721253 5.993455 5.557900 1.079969 13 C 4.210787 4.647702 4.569871 5.293819 2.948377 14 H 4.911080 4.912242 5.557055 5.989990 2.716076 15 H 4.869021 5.601672 4.761330 5.924077 4.025075 16 H 3.445337 5.014547 2.495454 4.308875 4.652246 17 O 5.116643 6.266467 4.470875 5.891060 5.529543 18 S 4.712906 5.487318 4.642256 5.464911 4.788800 19 O 5.438362 5.700216 5.802486 6.204809 4.654216 11 12 13 14 15 11 H 0.000000 12 H 1.802661 0.000000 13 C 4.029159 2.715199 0.000000 14 H 3.737769 2.118620 1.080012 0.000000 15 H 5.106706 3.732865 1.078708 1.797994 0.000000 16 H 5.610011 4.915491 2.642953 3.722758 2.443489 17 O 6.389894 5.580886 4.010273 4.734364 3.826344 18 S 5.502806 4.915947 4.059730 4.615692 4.234284 19 O 5.228006 4.631570 4.469636 4.716981 4.802089 16 17 18 19 16 H 0.000000 17 O 3.171655 0.000000 18 S 3.750798 1.406926 0.000000 19 O 4.869671 2.625612 1.406452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2710326 0.6083789 0.5561275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7791838665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000194 -0.000033 0.000157 Rot= 1.000000 0.000001 0.000029 -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) = -0.137749160052E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779218 -0.000068819 -0.001610774 2 6 -0.000277353 0.000039007 -0.000271068 3 6 -0.000682275 -0.001061804 0.005743727 4 6 -0.000049830 -0.001502102 0.001645560 5 6 0.001010743 0.001000850 -0.002038923 6 6 0.000145892 0.001296521 -0.000355462 7 1 0.000502489 0.000118746 0.000496878 8 1 -0.000191900 -0.000059471 -0.000062487 9 1 -0.000093897 -0.000599577 0.000451545 10 6 0.000740960 -0.000569301 0.001286169 11 1 -0.000208665 -0.000637419 -0.001433810 12 1 -0.000401041 0.000093547 -0.000091213 13 6 0.000275791 0.002114176 -0.002901399 14 1 0.000244180 0.000191458 0.000249011 15 1 0.000385526 -0.000556503 -0.001201460 16 1 -0.000518786 0.000097569 0.000200570 17 8 0.000166565 -0.000026178 0.000015925 18 16 -0.000371461 0.000584760 0.000044229 19 8 0.000102280 -0.000455460 -0.000167017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743727 RMS 0.001134450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt172 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27367 NET REACTION COORDINATE UP TO THIS POINT = 35.32871 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012248 -0.136788 2.407629 2 6 0 1.396099 0.676389 1.240560 3 6 0 1.500364 -0.024206 -0.064593 4 6 0 1.052195 -1.427469 -0.114079 5 6 0 0.668372 -2.093110 0.990263 6 6 0 0.669582 -1.435006 2.292361 7 1 0 1.009938 0.371594 3.374126 8 1 0 0.353432 -3.135097 0.955696 9 1 0 0.384040 -2.036112 3.155468 10 6 0 1.625729 1.992419 1.379956 11 1 0 1.553504 2.511717 2.321017 12 1 0 1.901906 2.643075 0.563620 13 6 0 1.988176 0.566461 -1.171448 14 1 0 2.346461 1.585199 -1.199550 15 1 0 2.061924 0.068217 -2.127559 16 1 0 1.062041 -1.906739 -1.094319 17 8 0 -1.675541 -0.670188 -2.185888 18 16 0 -2.047507 0.235211 -1.175630 19 8 0 -2.341167 1.605039 -1.061113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473313 0.000000 3 C 2.522463 1.484968 0.000000 4 C 2.833102 2.525774 1.473923 0.000000 5 C 2.440158 2.874432 2.466839 1.345352 0.000000 6 C 1.347619 2.468218 2.869806 2.436679 1.458958 7 H 1.092050 2.189549 3.495993 3.925046 3.445901 8 H 3.395881 3.961784 3.469018 2.132764 1.089091 9 H 2.135730 3.471139 3.957618 3.392170 2.184538 10 C 2.442539 1.343166 2.483791 3.775807 4.214254 11 H 2.704633 2.135554 3.482078 4.658131 4.874299 12 H 3.452462 2.140546 2.769526 4.213147 4.912746 13 C 3.775816 2.486045 1.346096 2.443326 3.672627 14 H 4.213918 2.771869 2.143406 3.453916 4.597958 15 H 4.659590 3.486749 2.140028 2.703836 4.041551 16 H 3.924136 3.497971 2.190066 1.091177 2.129599 17 O 5.348750 4.794662 3.873442 3.508049 4.196019 18 S 4.726546 4.229780 3.726807 3.674174 4.181886 19 O 5.129477 4.486340 4.290087 4.648428 5.190547 6 7 8 9 10 6 C 0.000000 7 H 2.133041 0.000000 8 H 2.185620 4.310069 0.000000 9 H 1.089871 2.497321 2.459208 0.000000 10 C 3.673410 2.642534 5.300015 4.574200 0.000000 11 H 4.044597 2.446350 5.932182 4.769351 1.077257 12 H 4.597598 3.722119 5.994895 5.560250 1.079829 13 C 4.212188 4.653726 4.571505 5.298004 2.945231 14 H 4.911924 4.917077 5.558637 5.994262 2.709084 15 H 4.871754 5.609568 4.763048 5.929070 4.024361 16 H 3.441824 5.016026 2.492699 4.305475 4.652227 17 O 5.112657 6.261858 4.479069 5.885381 5.541038 18 S 4.711598 5.483325 4.654679 5.461661 4.807438 19 O 5.436200 5.694088 5.813542 6.201959 4.673879 11 12 13 14 15 11 H 0.000000 12 H 1.796408 0.000000 13 C 4.021228 2.707440 0.000000 14 H 3.725803 2.103688 1.080271 0.000000 15 H 5.100883 3.727995 1.080664 1.800943 0.000000 16 H 5.606140 4.914767 2.642043 3.722154 2.442908 17 O 6.392452 5.597823 3.997651 4.715520 3.810156 18 S 5.511470 4.941726 4.049257 4.596738 4.221550 19 O 5.237302 4.660573 4.453541 4.689714 4.783967 16 17 18 19 16 H 0.000000 17 O 3.196081 0.000000 18 S 3.776751 1.406673 0.000000 19 O 4.890349 2.623897 1.405624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2709505 0.6073575 0.5550009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7237186192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000004 0.000030 -0.000082 Rot= 1.000000 -0.000006 -0.000017 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138105679905E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835032 -0.000785445 0.000596314 2 6 0.000115867 0.000033324 0.001001788 3 6 0.001076437 0.000823512 -0.004330175 4 6 0.001236498 0.000853031 -0.000919208 5 6 -0.000124763 -0.000603522 0.001858175 6 6 -0.000163970 0.000444258 0.000533889 7 1 0.000285096 -0.000605216 -0.000901321 8 1 -0.000143627 0.000141793 0.000069003 9 1 0.000188885 0.000407241 -0.000422776 10 6 0.000400171 -0.000311024 -0.000714156 11 1 -0.000185498 0.000595786 0.001224649 12 1 -0.000109964 0.000164606 -0.000392364 13 6 -0.001500819 -0.001196908 0.002479351 14 1 0.000036797 -0.000125013 0.000132539 15 1 0.000069832 -0.000134911 0.000238103 16 1 -0.000268502 0.000205069 -0.000351935 17 8 0.000250351 -0.000306853 -0.000170603 18 16 -0.000216133 -0.000044897 0.000071774 19 8 -0.000111626 0.000445169 -0.000003047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330175 RMS 0.000897252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt173 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26602 NET REACTION COORDINATE UP TO THIS POINT = 35.59473 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998706 -0.136036 2.405503 2 6 0 1.396531 0.674739 1.241932 3 6 0 1.495846 -0.023459 -0.069902 4 6 0 1.064248 -1.431895 -0.111858 5 6 0 0.681458 -2.097231 0.996260 6 6 0 0.664892 -1.434778 2.294988 7 1 0 0.982423 0.375858 3.366460 8 1 0 0.375929 -3.142135 0.963435 9 1 0 0.370785 -2.031693 3.155200 10 6 0 1.641666 1.988209 1.383396 11 1 0 1.578403 2.506555 2.331843 12 1 0 1.924903 2.637425 0.565365 13 6 0 1.970518 0.571551 -1.175148 14 1 0 2.315129 1.595501 -1.205178 15 1 0 2.041200 0.074836 -2.133464 16 1 0 1.080078 -1.914064 -1.092573 17 8 0 -1.671985 -0.671030 -2.183815 18 16 0 -2.049411 0.236986 -1.176859 19 8 0 -2.341467 1.608002 -1.064284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472928 0.000000 3 C 2.527341 1.489381 0.000000 4 C 2.832076 2.526078 1.473678 0.000000 5 C 2.435755 2.873239 2.469911 1.348008 0.000000 6 C 1.345502 2.468660 2.876632 2.439755 1.458017 7 H 1.088916 2.185048 3.497377 3.920888 3.438692 8 H 3.391761 3.960772 3.471043 2.134236 1.089151 9 H 2.133037 3.469514 3.962329 3.393276 2.182163 10 C 2.443465 1.343617 2.485991 3.777077 4.214582 11 H 2.706430 2.139283 3.489437 4.663413 4.876797 12 H 3.454856 2.142208 2.769108 4.214110 4.914142 13 C 3.777057 2.486440 1.341983 2.442479 3.674110 14 H 4.215235 2.771277 2.140352 3.453285 4.599074 15 H 4.661918 3.488378 2.136670 2.703990 4.044990 16 H 3.924862 3.500280 2.189316 1.092949 2.134402 17 O 5.336727 4.791934 3.863047 3.515522 4.205428 18 S 4.718420 4.232812 3.723175 3.689751 4.198650 19 O 5.122289 4.490238 4.286657 4.663366 5.206982 6 7 8 9 10 6 C 0.000000 7 H 2.127741 0.000000 8 H 2.184400 4.303329 0.000000 9 H 1.087553 2.492997 2.457019 0.000000 10 C 3.674497 2.639474 5.300839 4.573188 0.000000 11 H 4.045982 2.442437 5.935165 4.767805 1.082699 12 H 4.600223 3.721436 5.996757 5.560862 1.082071 13 C 4.215668 4.651970 4.572496 5.299806 2.942993 14 H 4.914980 4.915639 5.559548 5.995824 2.703421 15 H 4.876919 5.608991 4.765796 5.932767 4.023546 16 H 3.446399 5.013607 2.496228 4.308191 4.655485 17 O 5.109206 6.240786 4.495053 5.876172 5.547687 18 S 4.713381 5.463795 4.677777 5.456280 4.821384 19 O 5.438879 5.674320 5.836068 6.197397 4.690527 11 12 13 14 15 11 H 0.000000 12 H 1.804891 0.000000 13 C 4.024547 2.701722 0.000000 14 H 3.726030 2.091102 1.080801 0.000000 15 H 5.105526 3.723448 1.081707 1.802546 0.000000 16 H 5.613985 4.917168 2.641588 3.722241 2.441912 17 O 6.407280 5.607270 3.978599 4.689560 3.787690 18 S 5.533803 4.959095 4.033828 4.571167 4.204103 19 O 5.263692 4.681600 4.436185 4.658743 4.764610 16 17 18 19 16 H 0.000000 17 O 3.210887 0.000000 18 S 3.798396 1.407445 0.000000 19 O 4.910470 2.625936 1.406292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702841 0.6070161 0.5545434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6792747262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000049 0.000001 0.000030 Rot= 1.000000 -0.000011 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138139602798E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381578 0.001428274 0.000055438 2 6 -0.000033473 0.000353655 -0.001558672 3 6 -0.000139979 -0.000651373 0.002847890 4 6 -0.000109665 -0.000839504 0.000743540 5 6 0.000518580 0.000286286 -0.001861246 6 6 -0.000527299 -0.001105581 -0.000920248 7 1 0.000241504 0.000322414 0.000750709 8 1 0.000024084 0.000149942 -0.000048722 9 1 -0.000066843 -0.000288987 0.000587661 10 6 0.000465404 0.000333308 0.000752667 11 1 -0.000123633 -0.000561788 -0.001397622 12 1 -0.000343450 -0.000462187 0.000785931 13 6 -0.000430338 0.000821071 -0.001820948 14 1 0.000161542 -0.000266712 -0.000011439 15 1 0.000282145 0.000147074 0.000439541 16 1 -0.000234710 0.000251195 0.000758135 17 8 0.000004546 0.000346375 0.000393712 18 16 -0.000136984 0.000036476 -0.000333603 19 8 0.000066993 -0.000299936 -0.000162722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847890 RMS 0.000747278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt174 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27692 NET REACTION COORDINATE UP TO THIS POINT = 35.87165 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992493 -0.132511 2.407023 2 6 0 1.399375 0.674963 1.241932 3 6 0 1.496621 -0.024007 -0.065050 4 6 0 1.076083 -1.435757 -0.107462 5 6 0 0.688090 -2.100849 0.996129 6 6 0 0.658415 -1.434161 2.293053 7 1 0 0.969831 0.380987 3.369935 8 1 0 0.390126 -3.147433 0.964041 9 1 0 0.359360 -2.027930 3.156334 10 6 0 1.660727 1.984706 1.389485 11 1 0 1.593053 2.501674 2.332216 12 1 0 1.959904 2.631283 0.579700 13 6 0 1.949714 0.577459 -1.179753 14 1 0 2.278942 1.606156 -1.216459 15 1 0 2.022460 0.079508 -2.133533 16 1 0 1.101670 -1.920237 -1.083791 17 8 0 -1.669836 -0.670785 -2.182923 18 16 0 -2.053174 0.237033 -1.179199 19 8 0 -2.342243 1.608498 -1.069235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474790 0.000000 3 C 2.525285 1.485335 0.000000 4 C 2.833385 2.525969 1.473665 0.000000 5 C 2.440827 2.876018 2.468420 1.345659 0.000000 6 C 1.348662 2.470279 2.872590 2.436580 1.458549 7 H 1.091509 2.190736 3.498664 3.924810 3.445844 8 H 3.396292 3.963145 3.469748 2.132719 1.088646 9 H 2.134230 3.471627 3.960605 3.393630 2.186290 10 C 2.442239 1.343691 2.485464 3.779184 4.218118 11 H 2.702813 2.136142 3.483568 4.660756 4.877223 12 H 3.451602 2.140078 2.771444 4.218311 4.917724 13 C 3.779589 2.485345 1.345219 2.442555 3.674165 14 H 4.219898 2.772083 2.143641 3.453980 4.600896 15 H 4.660734 3.483758 2.136783 2.701226 4.040952 16 H 3.923476 3.497525 2.188494 1.090227 2.128318 17 O 5.333417 4.791735 3.863956 3.526017 4.208476 18 S 4.719496 4.239547 3.729680 3.706630 4.208596 19 O 5.122103 4.495852 4.290726 4.677334 5.216119 6 7 8 9 10 6 C 0.000000 7 H 2.133404 0.000000 8 H 2.184846 4.309771 0.000000 9 H 1.089610 2.494229 2.461784 0.000000 10 C 3.675557 2.640348 5.304177 4.573463 0.000000 11 H 4.045476 2.441839 5.935600 4.766391 1.077301 12 H 4.599705 3.718803 6.000457 5.559591 1.078573 13 C 4.215975 4.658157 4.571978 5.302728 2.943611 14 H 4.917957 4.924410 5.560469 6.001058 2.704890 15 H 4.873036 5.611335 4.761579 5.932107 4.021479 16 H 3.440323 5.014846 2.491168 4.305959 4.655988 17 O 5.102731 6.237652 4.503400 5.870873 5.559351 18 S 4.711915 5.463873 4.692313 5.454102 4.842062 19 O 5.437527 5.672992 5.849695 6.194973 4.712813 11 12 13 14 15 11 H 0.000000 12 H 1.795186 0.000000 13 C 4.020415 2.704436 0.000000 14 H 3.723639 2.092572 1.080721 0.000000 15 H 5.098450 3.725199 1.078399 1.799295 0.000000 16 H 5.609265 4.921393 2.639483 3.720083 2.439015 17 O 6.410727 5.631230 3.957979 4.659545 3.768080 18 S 5.545593 4.993091 4.017338 4.543470 4.188838 19 O 5.277706 4.719485 4.415444 4.623530 4.745648 16 17 18 19 16 H 0.000000 17 O 3.232719 0.000000 18 S 3.823083 1.406607 0.000000 19 O 4.930793 2.624417 1.405905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708076 0.6062311 0.5534683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6404358091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000066 0.000018 0.000188 Rot= 1.000000 -0.000008 -0.000019 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138198502378E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753936 -0.001591901 -0.000809820 2 6 -0.000030957 -0.000027637 0.001990029 3 6 0.000559723 0.000743600 -0.002584332 4 6 0.000770438 0.000750901 -0.000483491 5 6 -0.000159429 -0.000107222 0.001762853 6 6 0.000420601 0.001996342 0.000839467 7 1 0.000231374 -0.000479993 -0.000807588 8 1 -0.000161345 -0.000086753 0.000030874 9 1 0.000099888 0.000074946 -0.000538865 10 6 0.000014078 -0.001185934 -0.000508274 11 1 -0.000148518 0.000517860 0.001243941 12 1 0.000092066 0.000518989 -0.000877706 13 6 -0.000954326 -0.000259373 0.002375325 14 1 0.000033671 -0.000267822 0.000223732 15 1 0.000076078 -0.000559044 -0.000965408 16 1 -0.000034353 -0.000110419 -0.000785600 17 8 0.000227343 -0.000279137 -0.000192735 18 16 -0.000236667 0.000211018 0.000137526 19 8 -0.000045729 0.000141581 -0.000049927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584332 RMS 0.000831721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt175 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27465 NET REACTION COORDINATE UP TO THIS POINT = 36.14630 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982922 -0.132209 2.404860 2 6 0 1.402484 0.673085 1.246266 3 6 0 1.492465 -0.022747 -0.066891 4 6 0 1.085837 -1.438696 -0.105221 5 6 0 0.699231 -2.103285 1.001286 6 6 0 0.655585 -1.432637 2.295324 7 1 0 0.950873 0.384263 3.364285 8 1 0 0.409069 -3.152710 0.970285 9 1 0 0.346127 -2.026942 3.153013 10 6 0 1.677880 1.979589 1.395080 11 1 0 1.619653 2.494915 2.344833 12 1 0 1.983450 2.625670 0.583156 13 6 0 1.929025 0.582233 -1.183347 14 1 0 2.246366 1.614642 -1.223170 15 1 0 1.991893 0.084426 -2.143849 16 1 0 1.116979 -1.925035 -1.082569 17 8 0 -1.665616 -0.671855 -2.181383 18 16 0 -2.056028 0.238316 -1.181515 19 8 0 -2.343003 1.610687 -1.074994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472030 0.000000 3 C 2.526097 1.488845 0.000000 4 C 2.831608 2.527133 1.473679 0.000000 5 C 2.436318 2.874511 2.469588 1.347405 0.000000 6 C 1.345459 2.468288 2.875451 2.438805 1.458153 7 H 1.090077 2.184806 3.497420 3.921590 3.440202 8 H 3.392748 3.962291 3.470756 2.133675 1.089242 9 H 2.134304 3.470118 3.962154 3.392534 2.181843 10 C 2.441785 1.343481 2.486179 3.779695 4.216953 11 H 2.703851 2.138475 3.488726 4.664871 4.878088 12 H 3.453340 2.142387 2.770873 4.218844 4.918035 13 C 3.778990 2.487673 1.342780 2.440794 3.673829 14 H 4.220234 2.774307 2.141586 3.452464 4.600523 15 H 4.664301 3.490960 2.138848 2.701267 4.043381 16 H 3.923565 3.500745 2.188902 1.092110 2.132777 17 O 5.323495 4.792794 3.855632 3.531145 4.215552 18 S 4.715357 4.247876 3.728585 3.720496 4.223644 19 O 5.119458 4.505110 4.288962 4.690004 5.230651 6 7 8 9 10 6 C 0.000000 7 H 2.128614 0.000000 8 H 2.185212 4.305226 0.000000 9 H 1.088390 2.494847 2.456749 0.000000 10 C 3.674074 2.636547 5.303851 4.573422 0.000000 11 H 4.044446 2.437499 5.937219 4.766782 1.082119 12 H 4.600500 3.718172 6.001518 5.561635 1.081671 13 C 4.216930 4.655849 4.571454 5.302582 2.943461 14 H 4.918973 4.923097 5.560085 6.001918 2.703996 15 H 4.877854 5.613659 4.762585 5.934911 4.026694 16 H 3.444634 5.013478 2.494500 4.306362 4.658267 17 O 5.099772 6.222206 4.515747 5.859962 5.567783 18 S 4.715224 5.452252 4.712324 5.448841 4.859315 19 O 5.441727 5.662238 5.869157 6.191914 4.733376 11 12 13 14 15 11 H 0.000000 12 H 1.803594 0.000000 13 C 4.025185 2.701690 0.000000 14 H 3.728042 2.086652 1.080814 0.000000 15 H 5.108550 3.727539 1.083665 1.803875 0.000000 16 H 5.615668 4.922837 2.637417 3.718144 2.435103 17 O 6.427135 5.641988 3.935767 4.631397 3.735070 18 S 5.571176 5.013073 3.999867 4.517366 4.163585 19 O 5.308457 4.743189 4.395416 4.591762 4.718395 16 17 18 19 16 H 0.000000 17 O 3.243562 0.000000 18 S 3.841596 1.407328 0.000000 19 O 4.947006 2.625442 1.406094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2720728 0.6055292 0.5526323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6127601041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000123 -0.000048 -0.000016 Rot= 1.000000 -0.000027 -0.000049 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138304912023E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442474 0.001151005 0.001065993 2 6 0.000073943 0.000353323 -0.001916912 3 6 0.000037638 -0.000229628 0.001364753 4 6 -0.000097923 -0.000381137 0.000619532 5 6 0.000229931 0.000100313 -0.001161205 6 6 -0.000683953 -0.001589913 -0.000624805 7 1 0.000045828 0.000039621 0.000294868 8 1 0.000033425 0.000199477 0.000053769 9 1 0.000109611 0.000048184 0.000358772 10 6 0.000515789 0.000506957 0.000624408 11 1 -0.000111084 -0.000396529 -0.001097680 12 1 -0.000307641 -0.000414761 0.000566687 13 6 -0.000588292 0.000268513 -0.001788299 14 1 0.000196554 -0.000376288 0.000057762 15 1 0.000189586 0.000582047 0.001333045 16 1 -0.000044939 0.000073236 0.000354099 17 8 0.000016873 0.000253253 0.000305435 18 16 -0.000068159 -0.000109394 -0.000293451 19 8 0.000010340 -0.000078278 -0.000116772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916912 RMS 0.000638415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt176 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27690 NET REACTION COORDINATE UP TO THIS POINT = 36.42320 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979667 -0.130983 2.407839 2 6 0 1.404339 0.672408 1.246231 3 6 0 1.489463 -0.022636 -0.064461 4 6 0 1.094892 -1.442317 -0.100344 5 6 0 0.707055 -2.106902 1.004442 6 6 0 0.652606 -1.433693 2.296771 7 1 0 0.940290 0.386231 3.366055 8 1 0 0.425753 -3.158440 0.976752 9 1 0 0.340095 -2.023333 3.157190 10 6 0 1.696319 1.974936 1.400320 11 1 0 1.638828 2.489520 2.346400 12 1 0 2.014207 2.617606 0.592723 13 6 0 1.904945 0.590105 -1.187587 14 1 0 2.208236 1.626189 -1.229090 15 1 0 1.971653 0.094025 -2.142086 16 1 0 1.133380 -1.930855 -1.075179 17 8 0 -1.662086 -0.671860 -2.180886 18 16 0 -2.059426 0.239149 -1.185314 19 8 0 -2.343142 1.612232 -1.081480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474827 0.000000 3 C 2.526638 1.486017 0.000000 4 C 2.832641 2.526081 1.473929 0.000000 5 C 2.438872 2.875628 2.469591 1.346345 0.000000 6 C 1.347723 2.470708 2.875209 2.437592 1.458180 7 H 1.089605 2.188811 3.498172 3.922170 3.441995 8 H 3.394160 3.963035 3.471148 2.133767 1.088866 9 H 2.133441 3.471513 3.962685 3.393940 2.185398 10 C 2.442044 1.343717 2.485693 3.780387 4.218622 11 H 2.702833 2.137113 3.485038 4.662807 4.878130 12 H 3.452487 2.140750 2.770944 4.220007 4.919262 13 C 3.781957 2.486132 1.345173 2.443159 3.676110 14 H 4.221882 2.771852 2.142807 3.453886 4.601976 15 H 4.662240 3.483829 2.136034 2.701438 4.042762 16 H 3.923593 3.498477 2.188526 1.091079 2.130158 17 O 5.322387 4.791153 3.851364 3.538811 4.221195 18 S 4.720575 4.254150 3.730878 3.735532 4.237027 19 O 5.123983 4.510557 4.289053 4.702443 5.242779 6 7 8 9 10 6 C 0.000000 7 H 2.130318 0.000000 8 H 2.183727 4.305602 0.000000 9 H 1.088880 2.491959 2.459698 0.000000 10 C 3.675828 2.638120 5.305214 4.572974 0.000000 11 H 4.045578 2.439565 5.936914 4.765494 1.078503 12 H 4.601170 3.718025 6.002781 5.560348 1.079950 13 C 4.219581 4.659161 4.574273 5.306214 2.942541 14 H 4.920829 4.925500 5.561984 6.004033 2.701386 15 H 4.876193 5.611480 4.763978 5.935277 4.020233 16 H 3.442145 5.013056 2.493617 4.307064 4.658347 17 O 5.097803 6.217755 4.529110 5.859203 5.577584 18 S 4.720003 5.452970 4.732257 5.452876 4.878942 19 O 5.446535 5.662559 5.887480 6.195435 4.754801 11 12 13 14 15 11 H 0.000000 12 H 1.797971 0.000000 13 C 4.020903 2.700408 0.000000 14 H 3.722056 2.083161 1.080360 0.000000 15 H 5.098595 3.721486 1.077782 1.799183 0.000000 16 H 5.612700 4.924048 2.638785 3.719081 2.437443 17 O 6.433248 5.659384 3.911893 4.600688 3.713778 18 S 5.586972 5.041127 3.979876 4.487620 4.145609 19 O 5.326921 4.774958 4.370612 4.553792 4.695455 16 17 18 19 16 H 0.000000 17 O 3.259185 0.000000 18 S 3.862001 1.406762 0.000000 19 O 4.963840 2.624806 1.405928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2736322 0.6046086 0.5512452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5752096573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000080 0.000016 0.000293 Rot= 1.000000 -0.000013 -0.000039 -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) = -0.138411410155E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417051 -0.000742652 -0.001236462 2 6 0.000084543 -0.000073932 0.001516086 3 6 0.000260368 0.000528369 -0.001879899 4 6 0.000361505 0.000513955 -0.000231151 5 6 -0.000030490 -0.000095505 0.000700680 6 6 0.000293341 0.001244850 0.000259562 7 1 0.000193373 0.000107820 0.000120714 8 1 -0.000102615 0.000007574 -0.000135190 9 1 0.000091372 -0.000139079 -0.000191333 10 6 0.000132863 -0.000655609 -0.000484695 11 1 -0.000112266 0.000251691 0.000624621 12 1 -0.000091271 0.000161996 -0.000284725 13 6 -0.000786761 -0.000421715 0.002763032 14 1 0.000089636 -0.000052541 0.000120931 15 1 -0.000004598 -0.000624183 -0.001307418 16 1 0.000073262 -0.000066576 -0.000245197 17 8 0.000153308 -0.000129774 -0.000072670 18 16 -0.000152669 0.000087729 0.000032486 19 8 -0.000035851 0.000097581 -0.000069372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763032 RMS 0.000638508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt177 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28014 NET REACTION COORDINATE UP TO THIS POINT = 36.70334 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972708 -0.129407 2.406514 2 6 0 1.408324 0.671299 1.250662 3 6 0 1.483710 -0.021016 -0.064930 4 6 0 1.102196 -1.443726 -0.098433 5 6 0 0.713814 -2.108404 1.006203 6 6 0 0.648876 -1.431821 2.296232 7 1 0 0.929999 0.390519 3.365879 8 1 0 0.438734 -3.161600 0.976760 9 1 0 0.331065 -2.022930 3.154363 10 6 0 1.716296 1.970088 1.406284 11 1 0 1.666037 2.483259 2.356044 12 1 0 2.043409 2.610864 0.599824 13 6 0 1.882010 0.594883 -1.188648 14 1 0 2.174831 1.634381 -1.233891 15 1 0 1.934314 0.100913 -2.153149 16 1 0 1.148951 -1.934518 -1.071481 17 8 0 -1.655292 -0.673375 -2.178483 18 16 0 -2.061735 0.239122 -1.187282 19 8 0 -2.343985 1.613070 -1.088054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472035 0.000000 3 C 2.526045 1.488545 0.000000 4 C 2.831776 2.527272 1.473356 0.000000 5 C 2.438099 2.875562 2.469262 1.346424 0.000000 6 C 1.346592 2.468419 2.874439 2.437223 1.458135 7 H 1.092030 2.186728 3.499487 3.923718 3.443752 8 H 3.394631 3.963110 3.469922 2.132443 1.088925 9 H 2.134575 3.470365 3.962334 3.392757 2.183665 10 C 2.441570 1.343845 2.486577 3.780928 4.218902 11 H 2.703567 2.138103 3.487944 4.665145 4.879771 12 H 3.452479 2.142156 2.771634 4.220562 4.919803 13 C 3.778441 2.486051 1.341908 2.439797 3.672848 14 H 4.220023 2.772735 2.141135 3.451746 4.600112 15 H 4.665647 3.491122 2.139760 2.701886 4.043786 16 H 3.922491 3.499987 2.187852 1.090819 2.129871 17 O 5.312672 4.790921 3.840054 3.538897 4.220687 18 S 4.717947 4.262822 3.727938 3.745402 4.245695 19 O 5.123346 4.520657 4.285821 4.711637 5.252182 6 7 8 9 10 6 C 0.000000 7 H 2.131689 0.000000 8 H 2.185704 4.308919 0.000000 9 H 1.089405 2.495636 2.459698 0.000000 10 C 3.674830 2.636914 5.305740 4.573712 0.000000 11 H 4.045496 2.437432 5.939118 4.767095 1.080701 12 H 4.600633 3.717617 6.003199 5.561460 1.080728 13 C 4.215749 4.657447 4.569815 5.302841 2.941483 14 H 4.918526 4.924905 5.558997 6.002680 2.700644 15 H 4.878382 5.617134 4.762046 5.937238 4.026278 16 H 3.441551 5.014370 2.491071 4.305173 4.659093 17 O 5.089942 6.209312 4.531200 5.848603 5.586239 18 S 4.719569 5.450199 4.743452 5.449059 4.898607 19 O 5.448116 5.661371 5.899530 6.194714 4.778605 11 12 13 14 15 11 H 0.000000 12 H 1.800834 0.000000 13 C 4.022120 2.699789 0.000000 14 H 3.723856 2.081658 1.080901 0.000000 15 H 5.106895 3.727012 1.084898 1.803998 0.000000 16 H 5.615341 4.924816 2.636090 3.716967 2.435114 17 O 6.446511 5.673236 3.885969 4.570321 3.672252 18 S 5.611380 5.066667 3.959759 4.460651 4.113442 19 O 5.357174 4.805596 4.348086 4.521219 4.660996 16 17 18 19 16 H 0.000000 17 O 3.267983 0.000000 18 S 3.878998 1.407241 0.000000 19 O 4.978580 2.625104 1.406145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2762400 0.6043840 0.5506123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6018853501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000064 0.000006 0.000033 Rot= 1.000000 -0.000037 -0.000075 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) = -0.138403025392E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073049 0.000176469 0.001341100 2 6 0.000200179 0.000685841 -0.001321172 3 6 -0.000014423 -0.000445378 0.002031985 4 6 -0.000041766 0.000126294 -0.000010609 5 6 -0.000109380 -0.000046769 0.000178608 6 6 -0.000265498 -0.000525133 0.000354975 7 1 -0.000053653 -0.000520045 -0.000683108 8 1 -0.000035505 0.000033589 0.000179875 9 1 0.000141212 0.000220761 -0.000186166 10 6 0.000316025 -0.000284360 0.000316258 11 1 -0.000101211 -0.000171596 -0.000405605 12 1 -0.000246938 -0.000165613 0.000102904 13 6 -0.000291014 0.000625040 -0.003343007 14 1 0.000222293 -0.000364270 0.000063399 15 1 0.000172047 0.000744842 0.001873169 16 1 0.000064912 -0.000140290 -0.000380510 17 8 0.000023408 0.000175650 0.000218964 18 16 -0.000059301 -0.000036033 -0.000232734 19 8 0.000005564 -0.000088998 -0.000098325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343007 RMS 0.000684049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt178 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28223 NET REACTION COORDINATE UP TO THIS POINT = 36.98557 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973796 -0.130550 2.410473 2 6 0 1.411076 0.669771 1.252598 3 6 0 1.479189 -0.020460 -0.061773 4 6 0 1.105566 -1.445791 -0.094822 5 6 0 0.721463 -2.110956 1.012429 6 6 0 0.651448 -1.433448 2.301604 7 1 0 0.923588 0.388973 3.364879 8 1 0 0.454281 -3.166452 0.988045 9 1 0 0.329658 -2.022291 3.157947 10 6 0 1.731807 1.964474 1.412141 11 1 0 1.688485 2.475185 2.362922 12 1 0 2.063894 2.603462 0.606585 13 6 0 1.856057 0.602913 -1.194841 14 1 0 2.139048 1.644510 -1.240470 15 1 0 1.912079 0.109084 -2.149687 16 1 0 1.155444 -1.937605 -1.068599 17 8 0 -1.650653 -0.673638 -2.178990 18 16 0 -2.064649 0.240605 -1.192774 19 8 0 -2.344594 1.615207 -1.096237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473907 0.000000 3 C 2.525775 1.486145 0.000000 4 C 2.832618 2.526752 1.473858 0.000000 5 C 2.437254 2.875011 2.469460 1.347585 0.000000 6 C 1.346590 2.470016 2.875281 2.439105 1.458044 7 H 1.087803 2.185915 3.495464 3.920332 3.438680 8 H 3.392624 3.962581 3.471286 2.134818 1.089060 9 H 2.133615 3.470881 3.961735 3.393360 2.182801 10 C 2.441387 1.343346 2.485196 3.780611 4.217783 11 H 2.702388 2.137592 3.485857 4.664157 4.877670 12 H 3.452122 2.140716 2.770116 4.219812 4.918594 13 C 3.783469 2.488460 1.347021 2.443453 3.677557 14 H 4.223510 2.774067 2.144030 3.454064 4.603111 15 H 4.661851 3.484381 2.136249 2.700105 4.042910 16 H 3.924587 3.500244 2.189511 1.092067 2.132854 17 O 5.314682 4.791109 3.834731 3.540723 4.228235 18 S 4.727927 4.271380 3.729089 3.754956 4.260890 19 O 5.133848 4.529451 4.285655 4.719761 5.266068 6 7 8 9 10 6 C 0.000000 7 H 2.127400 0.000000 8 H 2.183486 4.302399 0.000000 9 H 1.087937 2.491940 2.456239 0.000000 10 C 3.674805 2.636020 5.304557 4.572543 0.000000 11 H 4.044332 2.437472 5.936465 4.765057 1.080133 12 H 4.600515 3.716510 6.002355 5.560091 1.080513 13 C 4.221726 4.659003 4.575815 5.307386 2.943746 14 H 4.922710 4.925744 5.563280 6.005447 2.702697 15 H 4.876739 5.609446 4.764418 5.934457 4.020148 16 H 3.444772 5.012230 2.496293 4.307294 4.659666 17 O 5.094379 6.204058 4.546975 5.850076 5.594362 18 S 4.731841 5.451951 4.765398 5.457305 4.916339 19 O 5.460393 5.664469 5.919645 6.203313 4.799062 11 12 13 14 15 11 H 0.000000 12 H 1.800585 0.000000 13 C 4.023824 2.700097 0.000000 14 H 3.725247 2.082510 1.080320 0.000000 15 H 5.100203 3.720484 1.076446 1.798811 0.000000 16 H 5.615353 4.924714 2.638376 3.718678 2.435197 17 O 6.457081 5.683015 3.859423 4.540536 3.647817 18 S 5.632259 5.085828 3.937411 4.432189 4.092352 19 O 5.382479 4.828148 4.322029 4.486057 4.636532 16 17 18 19 16 H 0.000000 17 O 3.271813 0.000000 18 S 3.889604 1.407073 0.000000 19 O 4.987335 2.625399 1.406136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791610 0.6030464 0.5488534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5553866504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000018 -0.000064 0.000302 Rot= 1.000000 -0.000027 -0.000063 -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) = -0.138340189875E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170745 -0.000036242 -0.000970224 2 6 0.000170886 -0.000298838 0.000462799 3 6 0.000473806 0.001447420 -0.003855581 4 6 0.000174451 -0.000207097 0.000890057 5 6 0.000335799 0.000204422 -0.000953080 6 6 -0.000034145 -0.000032389 -0.000625331 7 1 0.000121276 0.000627055 0.001085382 8 1 -0.000072347 0.000139345 -0.000206276 9 1 0.000050040 -0.000211136 0.000395175 10 6 0.000437251 0.000210829 0.000068191 11 1 -0.000124586 -0.000020662 -0.000158529 12 1 -0.000201141 0.000050490 0.000017032 13 6 -0.000931534 -0.001153875 0.005357574 14 1 -0.000025833 -0.000065131 0.000116446 15 1 -0.000131483 -0.000844490 -0.001872497 16 1 -0.000043706 0.000149302 0.000368175 17 8 0.000035680 0.000113501 0.000129126 18 16 -0.000076607 0.000047850 -0.000137811 19 8 0.000012939 -0.000120354 -0.000110628 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357574 RMS 0.001012162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt179 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28203 NET REACTION COORDINATE UP TO THIS POINT = 37.26759 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968527 -0.128780 2.410364 2 6 0 1.413761 0.669215 1.253934 3 6 0 1.471797 -0.018296 -0.064541 4 6 0 1.114294 -1.447921 -0.089910 5 6 0 0.727380 -2.112814 1.013161 6 6 0 0.647808 -1.432798 2.300602 7 1 0 0.917988 0.393410 3.369488 8 1 0 0.467282 -3.170021 0.988627 9 1 0 0.326725 -2.020362 3.161102 10 6 0 1.751136 1.959885 1.416356 11 1 0 1.711984 2.468559 2.367160 12 1 0 2.094337 2.596710 0.613918 13 6 0 1.834679 0.607097 -1.190977 14 1 0 2.100591 1.653809 -1.242103 15 1 0 1.869604 0.118100 -2.161877 16 1 0 1.175141 -1.942823 -1.059663 17 8 0 -1.645233 -0.673513 -2.177875 18 16 0 -2.066916 0.240476 -1.194994 19 8 0 -2.344542 1.615457 -1.102251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473892 0.000000 3 C 2.527972 1.488091 0.000000 4 C 2.830680 2.525443 1.473866 0.000000 5 C 2.438590 2.875548 2.470345 1.344823 0.000000 6 C 1.347358 2.469951 2.876399 2.435648 1.458169 7 H 1.093231 2.190303 3.502679 3.923833 3.445253 8 H 3.394367 3.963072 3.471539 2.132485 1.089008 9 H 2.133916 3.471708 3.965378 3.393675 2.186944 10 C 2.441936 1.343887 2.486823 3.779888 4.218711 11 H 2.701993 2.136785 3.486446 4.661893 4.877678 12 H 3.452964 2.141972 2.772385 4.220770 4.920121 13 C 3.776426 2.481657 1.338529 2.440165 3.671819 14 H 4.218970 2.769723 2.139619 3.452689 4.599932 15 H 4.666720 3.489883 2.139082 2.704804 4.045061 16 H 3.921036 3.497486 2.186796 1.090436 2.127437 17 O 5.308523 4.789329 3.822482 3.546025 4.228900 18 S 4.727460 4.277404 3.723893 3.767226 4.268725 19 O 5.133932 4.535618 4.279070 4.729975 5.273678 6 7 8 9 10 6 C 0.000000 7 H 2.133202 0.000000 8 H 2.184447 4.309254 0.000000 9 H 1.090314 2.493855 2.461934 0.000000 10 C 3.675531 2.638693 5.305391 4.573341 0.000000 11 H 4.044439 2.437485 5.936600 4.764420 1.079032 12 H 4.601553 3.719071 6.003574 5.561470 1.080389 13 C 4.214375 4.656589 4.570237 5.302646 2.938572 14 H 4.918179 4.924827 5.559963 6.002861 2.698742 15 H 4.879732 5.619374 4.764863 5.940336 4.026160 16 H 3.439416 5.014129 2.490496 4.305889 4.657636 17 O 5.088350 6.203358 4.552143 5.848700 5.602554 18 S 4.731677 5.455963 4.777222 5.460447 4.934880 19 O 5.461266 5.668681 5.931182 6.207336 4.820435 11 12 13 14 15 11 H 0.000000 12 H 1.799021 0.000000 13 C 4.017516 2.698820 0.000000 14 H 3.720432 2.081806 1.081170 0.000000 15 H 5.105064 3.728143 1.087651 1.804921 0.000000 16 H 5.611738 4.924749 2.637105 3.718266 2.438146 17 O 6.465359 5.698495 3.837150 4.508136 3.602913 18 S 5.650963 5.112732 3.918784 4.400891 4.055370 19 O 5.405553 4.859192 4.300065 4.447498 4.596076 16 17 18 19 16 H 0.000000 17 O 3.288777 0.000000 18 S 3.911015 1.406856 0.000000 19 O 5.005131 2.624001 1.405792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2823999 0.6028839 0.5481371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6035347779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000042 0.000027 0.000180 Rot= 1.000000 -0.000022 -0.000092 -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) = -0.137850717077E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083324 0.000039316 0.000580490 2 6 -0.000035929 0.000399663 0.000558634 3 6 -0.000499080 -0.002571166 0.005796425 4 6 0.000255710 0.000946188 -0.001952169 5 6 -0.000454506 -0.000817849 0.002211312 6 6 0.000100191 0.000658272 0.001154834 7 1 0.000021411 -0.000764289 -0.001443507 8 1 -0.000072957 0.000032912 -0.000012553 9 1 0.000143816 0.000227368 -0.000829443 10 6 0.000225964 -0.000814602 -0.000232189 11 1 -0.000091630 0.000223788 0.000352604 12 1 -0.000262206 -0.000049364 -0.000095621 13 6 -0.000372499 0.002027202 -0.008318589 14 1 0.000543597 -0.000482824 0.000141753 15 1 0.000546541 0.001145240 0.002933259 16 1 0.000063077 -0.000237749 -0.000728185 17 8 0.000138752 -0.000137639 -0.000075061 18 16 -0.000079693 -0.000141216 -0.000021338 19 8 -0.000087236 0.000316750 -0.000020653 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318589 RMS 0.001584120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt180 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27686 NET REACTION COORDINATE UP TO THIS POINT = 37.54445 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964144 -0.127726 2.411851 2 6 0 1.417232 0.667987 1.258697 3 6 0 1.471295 -0.019795 -0.058110 4 6 0 1.118214 -1.449014 -0.090782 5 6 0 0.732980 -2.114363 1.017070 6 6 0 0.645897 -1.431356 2.303281 7 1 0 0.903040 0.395150 3.364807 8 1 0 0.481007 -3.172987 0.992078 9 1 0 0.315749 -2.019334 3.156717 10 6 0 1.765845 1.955405 1.420828 11 1 0 1.736922 2.464389 2.374970 12 1 0 2.117366 2.587127 0.618677 13 6 0 1.808643 0.613893 -1.201200 14 1 0 2.066955 1.661301 -1.247106 15 1 0 1.848748 0.124732 -2.158565 16 1 0 1.186062 -1.945721 -1.061013 17 8 0 -1.640182 -0.674830 -2.178075 18 16 0 -2.067185 0.240826 -1.197934 19 8 0 -2.344712 1.616661 -1.105907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472485 0.000000 3 C 2.523799 1.486589 0.000000 4 C 2.834204 2.528279 1.472549 0.000000 5 C 2.438356 2.875422 2.467455 1.348492 0.000000 6 C 1.346299 2.468472 2.872274 2.440273 1.458911 7 H 1.088695 2.185071 3.494490 3.922797 3.440704 8 H 3.394524 3.962408 3.467878 2.133237 1.088485 9 H 2.133875 3.469501 3.958353 3.393444 2.182017 10 C 2.442189 1.343602 2.485043 3.780802 4.218157 11 H 2.705107 2.139001 3.487349 4.666632 4.880241 12 H 3.451930 2.140774 2.769746 4.218065 4.917240 13 C 3.783824 2.491430 1.349822 2.442398 3.677112 14 H 4.219571 2.772699 2.143503 3.451268 4.600176 15 H 4.662077 3.486977 2.138988 2.699275 4.042665 16 H 3.926212 3.502279 2.190060 1.092094 2.133578 17 O 5.305588 4.791903 3.821598 3.544700 4.232388 18 S 4.728143 4.284701 3.726656 3.772017 4.277159 19 O 5.134787 4.543518 4.282264 4.735050 5.282023 6 7 8 9 10 6 C 0.000000 7 H 2.128165 0.000000 8 H 2.186257 4.305758 0.000000 9 H 1.087689 2.493581 2.458431 0.000000 10 C 3.674665 2.637780 5.304247 4.573253 0.000000 11 H 4.046270 2.440673 5.938831 4.768084 1.081798 12 H 4.599056 3.717604 5.999667 5.559402 1.079854 13 C 4.220950 4.660085 4.573133 5.306040 2.945593 14 H 4.918250 4.922152 5.558733 6.000621 2.700933 15 H 4.876098 5.610270 4.761535 5.932902 4.021230 16 H 3.445987 5.014745 2.493686 4.307216 4.659879 17 O 5.087342 6.191638 4.559616 5.838952 5.609925 18 S 4.734503 5.446527 4.789943 5.454327 4.948719 19 O 5.464131 5.659264 5.943649 6.202296 4.836923 11 12 13 14 15 11 H 0.000000 12 H 1.801212 0.000000 13 C 4.027216 2.702021 0.000000 14 H 3.724688 2.083469 1.079766 0.000000 15 H 5.102885 3.721373 1.075841 1.799837 0.000000 16 H 5.617694 4.922946 2.637970 3.717688 2.435272 17 O 6.479949 5.708008 3.809131 4.479629 3.579429 18 S 5.672839 5.129881 3.893743 4.371645 4.033711 19 O 5.430919 4.881203 4.273755 4.414152 4.573735 16 17 18 19 16 H 0.000000 17 O 3.294032 0.000000 18 S 3.922161 1.407634 0.000000 19 O 5.015869 2.626183 1.406561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841170 0.6023668 0.5474312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5717996363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000087 -0.000024 0.000048 Rot= 1.000000 -0.000036 -0.000035 0.000001 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) = -0.137894255578E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113979 0.000084881 0.000060193 2 6 0.000408198 0.000195773 -0.000869537 3 6 0.000801756 0.003628882 -0.007108500 4 6 0.000247529 -0.001184304 0.002302483 5 6 0.000815604 0.001070125 -0.001504594 6 6 -0.000232294 -0.000972203 -0.001313716 7 1 0.000038060 0.000374288 0.000777961 8 1 -0.000285470 -0.000024604 0.000176208 9 1 -0.000026496 -0.000169918 0.000564233 10 6 0.000929998 -0.000123435 0.001170435 11 1 -0.000386832 -0.000374769 -0.000917720 12 1 -0.000324530 0.000239223 -0.000231513 13 6 -0.001761697 -0.002262902 0.008659260 14 1 0.000190653 0.000138462 -0.000146323 15 1 -0.000015647 -0.000975726 -0.001876443 16 1 -0.000253320 0.000326890 0.000387034 17 8 -0.000154029 0.000515584 0.000476622 18 16 0.000018336 0.000040196 -0.000432662 19 8 0.000104161 -0.000526443 -0.000173421 ------------------------------------------------------------------- Cartesian Forces: Max 0.008659260 RMS 0.001741143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt181 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26701 NET REACTION COORDINATE UP TO THIS POINT = 37.81146 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957219 -0.126025 2.411125 2 6 0 1.418308 0.668095 1.256647 3 6 0 1.464243 -0.015767 -0.063915 4 6 0 1.129332 -1.451929 -0.085108 5 6 0 0.741037 -2.116071 1.018252 6 6 0 0.640050 -1.430663 2.302151 7 1 0 0.887260 0.399229 3.364737 8 1 0 0.498749 -3.178124 1.000056 9 1 0 0.303281 -2.015782 3.157254 10 6 0 1.784731 1.950241 1.425179 11 1 0 1.760171 2.456319 2.377056 12 1 0 2.147389 2.578921 0.623169 13 6 0 1.792133 0.616960 -1.194669 14 1 0 2.025242 1.671819 -1.255201 15 1 0 1.817300 0.128597 -2.162669 16 1 0 1.210513 -1.950433 -1.053407 17 8 0 -1.638695 -0.673837 -2.177643 18 16 0 -2.068742 0.240803 -1.199580 19 8 0 -2.344815 1.616117 -1.109729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475143 0.000000 3 C 2.528844 1.487838 0.000000 4 C 2.831753 2.525533 1.474848 0.000000 5 C 2.438670 2.875258 2.470909 1.345088 0.000000 6 C 1.347053 2.470536 2.877411 2.436977 1.458897 7 H 1.090945 2.190512 3.501540 3.922603 3.442979 8 H 3.393615 3.962932 3.473430 2.134236 1.089491 9 H 2.134368 3.472576 3.965328 3.393111 2.185639 10 C 2.442897 1.344086 2.487026 3.779587 4.217793 11 H 2.704513 2.137740 3.486706 4.662040 4.877677 12 H 3.453987 2.141054 2.769689 4.217327 4.916998 13 C 3.775030 2.480183 1.336585 2.439412 3.670324 14 H 4.220765 2.772221 2.140521 3.453922 4.600639 15 H 4.660918 3.484534 2.133134 2.699560 4.039200 16 H 3.923724 3.498031 2.187786 1.092108 2.130638 17 O 5.300534 4.789614 3.811709 3.556136 4.237560 18 S 4.725272 4.286624 3.719885 3.786168 4.285847 19 O 5.131754 4.545281 4.273838 4.746836 5.289614 6 7 8 9 10 6 C 0.000000 7 H 2.130424 0.000000 8 H 2.183813 4.305823 0.000000 9 H 1.089485 2.493263 2.458201 0.000000 10 C 3.675580 2.640639 5.304207 4.574289 0.000000 11 H 4.045851 2.443175 5.935846 4.767696 1.078327 12 H 4.600850 3.722254 6.000302 5.561800 1.081656 13 C 4.212814 4.653426 4.570812 5.299740 2.939608 14 H 4.919238 4.925272 5.562222 6.002775 2.705513 15 H 4.873585 5.611633 4.761912 5.932301 4.023941 16 H 3.443162 5.014519 2.496105 4.307785 4.657078 17 O 5.082718 6.184650 4.575794 5.833800 5.620139 18 S 4.732174 5.440224 4.808271 5.449832 4.965963 19 O 5.461979 5.652253 5.960016 6.197600 4.857010 11 12 13 14 15 11 H 0.000000 12 H 1.800303 0.000000 13 C 4.017646 2.698153 0.000000 14 H 3.725452 2.089504 1.082003 0.000000 15 H 5.102025 3.724773 1.084507 1.802296 0.000000 16 H 5.611566 4.919725 2.636237 3.718228 2.433315 17 O 6.488101 5.723584 3.795125 4.447183 3.547961 18 S 5.688709 5.154121 3.879158 4.337234 4.005178 19 O 5.451102 4.910175 4.256743 4.372832 4.543632 16 17 18 19 16 H 0.000000 17 O 3.318372 0.000000 18 S 3.946694 1.406454 0.000000 19 O 5.036249 2.623535 1.405624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867388 0.6021730 0.5468970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6277584790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000070 -0.000046 0.000122 Rot= 1.000000 0.000013 -0.000052 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137495121289E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392494 0.000248856 -0.000819951 2 6 -0.000050404 0.000346278 0.001706483 3 6 -0.001133172 -0.004014006 0.008065806 4 6 0.000701188 0.000700024 -0.001952002 5 6 -0.000019040 -0.000776461 0.002011171 6 6 -0.000061877 0.000388939 0.000077767 7 1 0.000267517 -0.000106013 -0.000512973 8 1 -0.000142400 0.000341594 -0.000280661 9 1 0.000236567 0.000129499 -0.000377175 10 6 0.000811236 -0.001233181 -0.001167513 11 1 -0.000321309 0.000317354 0.000517972 12 1 -0.000587519 -0.000134918 0.000401274 13 6 -0.000808549 0.004083177 -0.009388861 14 1 0.000896974 -0.000889777 0.000451383 15 1 0.000873723 0.000535380 0.001190426 16 1 -0.000234739 0.000038424 0.000202151 17 8 0.000243923 -0.000395869 -0.000352041 18 16 -0.000157677 -0.000074996 0.000217955 19 8 -0.000121947 0.000495697 0.000008790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388861 RMS 0.001927698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt182 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26984 NET REACTION COORDINATE UP TO THIS POINT = 38.08130 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950438 -0.124431 2.410892 2 6 0 1.422378 0.666361 1.261299 3 6 0 1.466244 -0.018115 -0.058027 4 6 0 1.138186 -1.454009 -0.082602 5 6 0 0.747169 -2.117776 1.022295 6 6 0 0.635337 -1.429384 2.302572 7 1 0 0.872611 0.403680 3.361543 8 1 0 0.510523 -3.180203 1.001993 9 1 0 0.291095 -2.012055 3.155030 10 6 0 1.795533 1.945540 1.427520 11 1 0 1.772179 2.449631 2.382526 12 1 0 2.166853 2.572654 0.630951 13 6 0 1.767068 0.623798 -1.206728 14 1 0 1.999109 1.675811 -1.259034 15 1 0 1.789783 0.135509 -2.169988 16 1 0 1.228777 -1.955903 -1.047130 17 8 0 -1.636111 -0.674246 -2.178606 18 16 0 -2.068387 0.241432 -1.201307 19 8 0 -2.343387 1.617501 -1.111295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472971 0.000000 3 C 2.524465 1.486961 0.000000 4 C 2.832056 2.526421 1.473098 0.000000 5 C 2.437815 2.874795 2.468348 1.346951 0.000000 6 C 1.346820 2.468973 2.873067 2.437727 1.457908 7 H 1.090273 2.186840 3.496251 3.922202 3.441738 8 H 3.393563 3.961663 3.469272 2.133085 1.088653 9 H 2.133448 3.469860 3.959862 3.392822 2.183515 10 C 2.442537 1.342823 2.484195 3.777500 4.215900 11 H 2.702196 2.135314 3.484202 4.660172 4.874637 12 H 3.452843 2.141387 2.770853 4.216791 4.916176 13 C 3.783373 2.492344 1.349838 2.444675 3.677631 14 H 4.220064 2.775551 2.143769 3.452673 4.600339 15 H 4.664390 3.491492 2.142115 2.703391 4.044132 16 H 3.922969 3.498942 2.188547 1.091064 2.130885 17 O 5.296794 4.794218 3.814703 3.563423 4.243768 18 S 4.721773 4.293068 3.723985 3.795805 4.293906 19 O 5.127321 4.551358 4.277604 4.755390 5.296795 6 7 8 9 10 6 C 0.000000 7 H 2.130222 0.000000 8 H 2.184594 4.306136 0.000000 9 H 1.088437 2.493308 2.459327 0.000000 10 C 3.674491 2.639992 5.301469 4.572765 0.000000 11 H 4.042965 2.440003 5.932342 4.764139 1.080133 12 H 4.599583 3.719629 5.998039 5.559587 1.079664 13 C 4.220374 4.660215 4.574689 5.305766 2.947384 14 H 4.918043 4.923113 5.559587 6.000136 2.707724 15 H 4.877030 5.613462 4.763603 5.934131 4.027197 16 H 3.442368 5.013072 2.492730 4.305874 4.654715 17 O 5.080419 6.176476 4.583019 5.826794 5.625265 18 S 4.730636 5.430966 4.817976 5.442705 4.974393 19 O 5.459926 5.641125 5.968983 6.189968 4.866606 11 12 13 14 15 11 H 0.000000 12 H 1.799699 0.000000 13 C 4.026963 2.708307 0.000000 14 H 3.729779 2.098692 1.078568 0.000000 15 H 5.106942 3.731905 1.080191 1.801718 0.000000 16 H 5.609506 4.919733 2.640093 3.718557 2.439168 17 O 6.494534 5.735721 3.769760 4.425291 3.520301 18 S 5.698240 5.170011 3.854471 4.313386 3.979326 19 O 5.462336 4.928489 4.229940 4.345400 4.516661 16 17 18 19 16 H 0.000000 17 O 3.336234 0.000000 18 S 3.965267 1.407282 0.000000 19 O 5.053087 2.625166 1.406162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2878008 0.6018540 0.5465412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5931795122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000204 -0.000016 0.000055 Rot= 1.000000 -0.000020 -0.000014 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137958208631E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335092 0.000119720 0.000274568 2 6 0.000059480 -0.000670022 -0.001258825 3 6 0.000718261 0.003432217 -0.006780327 4 6 0.000860473 -0.000029356 0.000464158 5 6 0.000477783 -0.000047620 -0.000222741 6 6 -0.000225314 0.000149657 0.000009937 7 1 0.000138217 -0.000069346 0.000017626 8 1 -0.000288719 -0.000038221 0.000007304 9 1 0.000079699 -0.000150186 0.000156181 10 6 0.001395754 0.000158766 0.001053781 11 1 -0.000396524 0.000310504 -0.000136031 12 1 -0.000418214 0.000189808 -0.000389325 13 6 -0.002477190 -0.003787158 0.007114619 14 1 0.000472561 0.000513339 -0.000058743 15 1 0.000276106 -0.000190089 0.000112920 16 1 -0.000302541 0.000087203 -0.000232761 17 8 -0.000046222 0.000240290 0.000215954 18 16 0.000006326 -0.000139380 -0.000249191 19 8 0.000005156 -0.000080126 -0.000099103 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114619 RMS 0.001554669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt183 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25923 NET REACTION COORDINATE UP TO THIS POINT = 38.34053 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940598 -0.120633 2.407706 2 6 0 1.422683 0.666604 1.258820 3 6 0 1.458968 -0.015596 -0.062910 4 6 0 1.148597 -1.456344 -0.081471 5 6 0 0.755622 -2.119011 1.023381 6 6 0 0.629597 -1.426246 2.301242 7 1 0 0.851138 0.411186 3.355189 8 1 0 0.528578 -3.183922 1.006567 9 1 0 0.277431 -2.007103 3.152138 10 6 0 1.816187 1.940660 1.434954 11 1 0 1.796674 2.443206 2.390369 12 1 0 2.197214 2.566223 0.639370 13 6 0 1.751314 0.624619 -1.201277 14 1 0 1.965956 1.683036 -1.260451 15 1 0 1.771687 0.139616 -2.166156 16 1 0 1.251206 -1.961915 -1.043747 17 8 0 -1.635130 -0.674430 -2.178280 18 16 0 -2.068980 0.240932 -1.202113 19 8 0 -2.344656 1.617056 -1.113521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473801 0.000000 3 C 2.526596 1.487846 0.000000 4 C 2.832559 2.525552 1.473916 0.000000 5 C 2.438049 2.874031 2.469631 1.346942 0.000000 6 C 1.346359 2.468938 2.875240 2.438768 1.459018 7 H 1.090211 2.187845 3.497857 3.922599 3.442143 8 H 3.393625 3.961011 3.470979 2.133723 1.088976 9 H 2.133714 3.470586 3.962154 3.393891 2.184674 10 C 2.441687 1.345023 2.489607 3.779532 4.216055 11 H 2.703043 2.139296 3.489747 4.662241 4.875066 12 H 3.453303 2.142935 2.775608 4.219036 4.917019 13 C 3.773251 2.482305 1.338365 2.438779 3.669879 14 H 4.214257 2.770380 2.139274 3.451635 4.597430 15 H 4.656035 3.482813 2.132024 2.698378 4.038184 16 H 3.924197 3.498619 2.189375 1.091836 2.131502 17 O 5.288888 4.791894 3.805561 3.571714 4.248899 18 S 4.713713 4.292913 3.716182 3.806493 4.301225 19 O 5.119717 4.552384 4.270467 4.765892 5.304363 6 7 8 9 10 6 C 0.000000 7 H 2.129799 0.000000 8 H 2.185363 4.306376 0.000000 9 H 1.088779 2.493690 2.459971 0.000000 10 C 3.673488 2.637786 5.301207 4.571797 0.000000 11 H 4.042607 2.440086 5.931909 4.763784 1.079699 12 H 4.599898 3.719110 5.998613 5.560116 1.081418 13 C 4.210931 4.649436 4.568877 5.296274 2.947183 14 H 4.913161 4.915746 5.558121 5.994930 2.711828 15 H 4.869697 5.604143 4.759979 5.926674 4.026629 16 H 3.444168 5.014210 2.493848 4.307637 4.657602 17 O 5.075465 6.162741 4.595915 5.817841 5.639659 18 S 4.726024 5.415264 4.832722 5.433122 4.993769 19 O 5.456050 5.624642 5.983280 6.181077 4.889996 11 12 13 14 15 11 H 0.000000 12 H 1.800434 0.000000 13 C 4.026070 2.712312 0.000000 14 H 3.732962 2.107800 1.081582 0.000000 15 H 5.105788 3.733694 1.080109 1.800052 0.000000 16 H 5.612110 4.922586 2.639144 3.720685 2.438675 17 O 6.509185 5.755680 3.756337 4.400895 3.502745 18 S 5.718323 5.196004 3.839514 4.285298 3.961107 19 O 5.487292 4.960053 4.215401 4.313620 4.498349 16 17 18 19 16 H 0.000000 17 O 3.357934 0.000000 18 S 3.987637 1.406775 0.000000 19 O 5.073866 2.624509 1.406258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899718 0.6017399 0.5462909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6430668505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000095 0.000014 0.000185 Rot= 1.000000 -0.000012 -0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137963246960E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385942 0.000554281 -0.000272864 2 6 0.000495860 0.001889530 0.000930857 3 6 -0.000561250 -0.002591450 0.005926256 4 6 0.000165813 -0.000657633 0.000416823 5 6 0.000636483 0.000243595 0.000142892 6 6 -0.000437832 -0.000576410 -0.000557227 7 1 0.000244348 -0.000035386 0.000014079 8 1 -0.000204019 0.000164765 -0.000018740 9 1 0.000203169 -0.000065650 -0.000022835 10 6 0.000451762 -0.001995120 -0.001062140 11 1 -0.000318067 -0.000067970 -0.000058945 12 1 -0.000566782 -0.000333117 0.000301760 13 6 -0.000696334 0.004041967 -0.005257942 14 1 0.000686204 -0.000517463 0.000181033 15 1 0.000680890 -0.000329935 -0.000666620 16 1 -0.000349427 0.000262899 0.000138042 17 8 0.000111995 -0.000120841 -0.000144496 18 16 -0.000172832 0.000259726 0.000082960 19 8 0.000015962 -0.000125788 -0.000072895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926256 RMS 0.001338234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt184 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26651 NET REACTION COORDINATE UP TO THIS POINT = 38.60704 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932630 -0.119289 2.408106 2 6 0 1.425764 0.665305 1.262203 3 6 0 1.461386 -0.017005 -0.057915 4 6 0 1.162345 -1.460260 -0.075634 5 6 0 0.765154 -2.121702 1.027520 6 6 0 0.624185 -1.426163 2.301357 7 1 0 0.833580 0.414670 3.353080 8 1 0 0.543562 -3.187820 1.012693 9 1 0 0.264858 -2.005352 3.150563 10 6 0 1.828530 1.934498 1.433881 11 1 0 1.808696 2.439283 2.388263 12 1 0 2.218088 2.554212 0.639633 13 6 0 1.729659 0.633010 -1.206805 14 1 0 1.940791 1.690026 -1.261890 15 1 0 1.746757 0.147915 -2.173402 16 1 0 1.275020 -1.965595 -1.036642 17 8 0 -1.636974 -0.673601 -2.180165 18 16 0 -2.070865 0.242071 -1.204384 19 8 0 -2.343073 1.618385 -1.116241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473724 0.000000 3 C 2.524144 1.486448 0.000000 4 C 2.831950 2.525316 1.474016 0.000000 5 C 2.437976 2.873828 2.468330 1.346185 0.000000 6 C 1.347017 2.469131 2.872768 2.437389 1.458186 7 H 1.089908 2.187525 3.495050 3.921675 3.441816 8 H 3.393293 3.960695 3.470255 2.133498 1.089005 9 H 2.134103 3.470737 3.959739 3.392780 2.184296 10 C 2.443316 1.342589 2.483669 3.774495 4.212915 11 H 2.704473 2.135801 3.483929 4.657789 4.872698 12 H 3.453622 2.140874 2.769536 4.212147 4.911786 13 C 3.777406 2.487850 1.347011 2.446051 3.675719 14 H 4.214129 2.772427 2.143208 3.455065 4.599216 15 H 4.660947 3.489143 2.141010 2.707101 4.044825 16 H 3.923311 3.497006 2.188525 1.091603 2.131924 17 O 5.287944 4.798221 3.812466 3.589438 4.261039 18 S 4.711863 4.299953 3.722675 3.824350 4.314142 19 O 5.115737 4.557356 4.274163 4.780049 5.314606 6 7 8 9 10 6 C 0.000000 7 H 2.130408 0.000000 8 H 2.184168 4.305747 0.000000 9 H 1.088911 2.494186 2.458942 0.000000 10 C 3.673827 2.642561 5.297800 4.573236 0.000000 11 H 4.043797 2.445564 5.929338 4.766479 1.079837 12 H 4.598395 3.722539 5.992841 5.559631 1.080107 13 C 4.215384 4.652224 4.575122 5.300307 2.945652 14 H 4.913330 4.914306 5.560518 5.994523 2.709161 15 H 4.874563 5.607768 4.767181 5.931037 4.026296 16 H 3.443372 5.013003 2.495725 4.307517 4.649794 17 O 5.075749 6.156685 4.611981 5.814395 5.645638 18 S 4.726153 5.407039 4.849207 5.428820 5.003002 19 O 5.454711 5.613812 5.997052 6.175629 4.899523 11 12 13 14 15 11 H 0.000000 12 H 1.799588 0.000000 13 C 4.024100 2.709043 0.000000 14 H 3.728600 2.107012 1.079302 0.000000 15 H 5.105193 3.731700 1.081628 1.801834 0.000000 16 H 5.605153 4.912019 2.643558 3.722573 2.445748 17 O 6.514079 5.764680 3.740171 4.385243 3.482036 18 S 5.725893 5.209751 3.820579 4.265356 3.939810 19 O 5.494781 4.976249 4.191219 4.286938 4.472872 16 17 18 19 16 H 0.000000 17 O 3.384761 0.000000 18 S 4.012091 1.406721 0.000000 19 O 5.093314 2.623682 1.405740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910681 0.6008739 0.5453787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5868778563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000093 -0.000036 -0.000008 Rot= 1.000000 0.000002 -0.000015 -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) = -0.138291503200E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492898 -0.000001194 -0.000187344 2 6 -0.000057169 -0.000851286 -0.000093587 3 6 0.000384700 0.001650448 -0.004186969 4 6 0.000732338 0.000755293 -0.000786738 5 6 0.000228855 -0.000547174 0.000480157 6 6 -0.000158276 0.000397588 0.000185504 7 1 0.000213957 -0.000006239 0.000113868 8 1 -0.000143306 0.000086693 -0.000089548 9 1 0.000180170 -0.000006627 -0.000064357 10 6 0.001029562 0.000514898 0.000669661 11 1 -0.000246569 0.000218171 0.000024999 12 1 -0.000310239 0.000084395 -0.000208668 13 6 -0.001530996 -0.002714490 0.003536966 14 1 0.000231784 0.000268516 0.000029708 15 1 0.000281861 0.000036126 0.000588763 16 1 -0.000310909 0.000103770 0.000120045 17 8 0.000133156 -0.000214166 -0.000184874 18 16 -0.000052958 -0.000202678 0.000047496 19 8 -0.000113062 0.000427956 0.000004917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186969 RMS 0.000930406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt185 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26326 NET REACTION COORDINATE UP TO THIS POINT = 38.87029 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922531 -0.115498 2.405889 2 6 0 1.427418 0.664865 1.263841 3 6 0 1.454867 -0.015034 -0.059954 4 6 0 1.170486 -1.460581 -0.075225 5 6 0 0.773385 -2.122381 1.029233 6 6 0 0.618891 -1.423265 2.299804 7 1 0 0.815415 0.421081 3.349406 8 1 0 0.560540 -3.190045 1.015864 9 1 0 0.254736 -2.001970 3.147154 10 6 0 1.850684 1.928802 1.440404 11 1 0 1.834818 2.435066 2.393526 12 1 0 2.248665 2.542986 0.644518 13 6 0 1.710440 0.634763 -1.205125 14 1 0 1.910109 1.695768 -1.262358 15 1 0 1.728797 0.151603 -2.170126 16 1 0 1.292096 -1.969165 -1.032762 17 8 0 -1.634197 -0.674505 -2.180827 18 16 0 -2.071016 0.241431 -1.205677 19 8 0 -2.345707 1.618238 -1.118422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472464 0.000000 3 C 2.524650 1.488439 0.000000 4 C 2.833135 2.525200 1.473334 0.000000 5 C 2.438238 2.872549 2.468129 1.347404 0.000000 6 C 1.346739 2.467230 2.872356 2.438527 1.458418 7 H 1.090696 2.187135 3.496117 3.923625 3.442989 8 H 3.393530 3.958952 3.469569 2.133906 1.088756 9 H 2.134057 3.469015 3.959012 3.393439 2.183824 10 C 2.443931 1.344569 2.487216 3.774615 4.212092 11 H 2.708838 2.139106 3.488111 4.659629 4.874245 12 H 3.453780 2.141342 2.769451 4.208212 4.908167 13 C 3.771354 2.485317 1.341256 2.441043 3.670459 14 H 4.208566 2.770818 2.140061 3.452371 4.595845 15 H 4.654172 3.485168 2.134392 2.701751 4.039767 16 H 3.923898 3.497258 2.188944 1.091019 2.131751 17 O 5.280843 4.799285 3.804645 3.594123 4.265827 18 S 4.704480 4.303122 3.716223 3.831723 4.321233 19 O 5.109597 4.562956 4.269929 4.788633 5.322912 6 7 8 9 10 6 C 0.000000 7 H 2.131173 0.000000 8 H 2.184815 4.307042 0.000000 9 H 1.088812 2.495284 2.459154 0.000000 10 C 3.673179 2.643728 5.295971 4.572857 0.000000 11 H 4.046478 2.451332 5.929892 4.769896 1.079351 12 H 4.596442 3.724662 5.987930 5.558378 1.081223 13 C 4.208502 4.646556 4.569925 5.292804 2.948394 14 H 4.907607 4.908315 5.557230 5.988099 2.713440 15 H 4.867482 5.601083 4.762560 5.923192 4.026068 16 H 3.443430 5.014370 2.494513 4.306843 4.650023 17 O 5.070809 6.146901 4.622082 5.806687 5.659940 18 S 4.721780 5.395604 4.861621 5.421173 5.022818 19 O 5.451958 5.602443 6.010078 6.169550 4.924808 11 12 13 14 15 11 H 0.000000 12 H 1.800540 0.000000 13 C 4.025774 2.711491 0.000000 14 H 3.730646 2.113901 1.081146 0.000000 15 H 5.104152 3.729772 1.079355 1.800378 0.000000 16 H 5.606358 4.907932 2.642945 3.723760 2.445805 17 O 6.529028 5.780263 3.721931 4.361638 3.462989 18 S 5.746464 5.232593 3.801858 4.238829 3.921328 19 O 5.520668 5.007131 4.174574 4.258955 4.456308 16 17 18 19 16 H 0.000000 17 O 3.399616 0.000000 18 S 4.028294 1.407362 0.000000 19 O 5.109834 2.625191 1.406651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935565 0.6005496 0.5450300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6148735919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000144 -0.000017 0.000142 Rot= 1.000000 0.000000 -0.000023 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) = -0.138378258044E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310687 0.000088547 0.000556905 2 6 0.000593657 0.001715786 -0.000606388 3 6 0.000019291 -0.000696413 0.002766453 4 6 -0.000114233 -0.000744388 0.001000647 5 6 0.000480948 0.000352714 -0.000651800 6 6 -0.000199821 -0.000182878 0.000059612 7 1 0.000129593 -0.000203467 -0.000199619 8 1 -0.000102950 0.000026669 -0.000007674 9 1 0.000086085 0.000011089 0.000000744 10 6 -0.000064956 -0.001567657 -0.000867244 11 1 -0.000125163 -0.000078039 0.000132728 12 1 -0.000294360 -0.000196262 0.000311081 13 6 -0.000195710 0.002061259 -0.001404886 14 1 0.000170264 -0.000288122 0.000008265 15 1 0.000246040 -0.000404302 -0.000826424 16 1 -0.000273669 0.000101789 -0.000134667 17 8 -0.000086187 0.000285501 0.000232874 18 16 -0.000050350 0.000197440 -0.000250131 19 8 0.000092207 -0.000479266 -0.000120473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766453 RMS 0.000676919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt186 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 39.13913 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920654 -0.115042 2.407839 2 6 0 1.431963 0.663643 1.265727 3 6 0 1.453903 -0.014930 -0.055951 4 6 0 1.180257 -1.463193 -0.068475 5 6 0 0.783572 -2.124391 1.035072 6 6 0 0.619075 -1.423501 2.302829 7 1 0 0.806681 0.423580 3.347445 8 1 0 0.576856 -3.193566 1.024466 9 1 0 0.249282 -2.000728 3.148382 10 6 0 1.865993 1.921225 1.443998 11 1 0 1.854720 2.424464 2.400295 12 1 0 2.269404 2.533912 0.652016 13 6 0 1.687771 0.641348 -1.206174 14 1 0 1.878401 1.703464 -1.265296 15 1 0 1.699370 0.157905 -2.174765 16 1 0 1.306992 -1.971297 -1.025599 17 8 0 -1.635856 -0.673147 -2.184258 18 16 0 -2.074759 0.242814 -1.210991 19 8 0 -2.347216 1.619478 -1.125244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473841 0.000000 3 C 2.522823 1.485858 0.000000 4 C 2.831437 2.523269 1.473942 0.000000 5 C 2.437368 2.871715 2.467691 1.346239 0.000000 6 C 1.346863 2.468307 2.871385 2.437126 1.457914 7 H 1.089020 2.186815 3.492033 3.920203 3.440895 8 H 3.392525 3.958217 3.469905 2.133730 1.089027 9 H 2.134234 3.470158 3.957556 3.391729 2.183308 10 C 2.443162 1.342265 2.483618 3.769893 4.207834 11 H 2.705851 2.136927 3.484888 4.654418 4.868601 12 H 3.452390 2.139124 2.768187 4.205021 4.904510 13 C 3.771165 2.485202 1.344771 2.445613 3.672884 14 H 4.209057 2.772473 2.143734 3.456516 4.598132 15 H 4.656303 3.487730 2.139977 2.708117 4.043590 16 H 3.922172 3.494095 2.188417 1.091016 2.131612 17 O 5.285317 4.806341 3.809141 3.609876 4.280634 18 S 4.711315 4.313737 3.721829 3.848498 4.338032 19 O 5.115683 4.573025 4.273545 4.802363 5.337167 6 7 8 9 10 6 C 0.000000 7 H 2.130289 0.000000 8 H 2.183832 4.304973 0.000000 9 H 1.088530 2.495514 2.457882 0.000000 10 C 3.671456 2.643520 5.291405 4.571695 0.000000 11 H 4.042667 2.449289 5.923521 4.766486 1.080686 12 H 4.594550 3.722687 5.983932 5.556590 1.079518 13 C 4.209372 4.643188 4.573451 5.292634 2.948433 14 H 4.908699 4.905514 5.560390 5.987956 2.718059 15 H 4.869983 5.600204 4.767335 5.924386 4.028958 16 H 3.442636 5.010914 2.495958 4.306011 4.643610 17 O 5.077568 6.145612 4.641607 5.809756 5.670798 18 S 4.730780 5.395806 4.882319 5.425752 5.039400 19 O 5.459880 5.601981 6.028005 6.173457 4.944005 11 12 13 14 15 11 H 0.000000 12 H 1.800116 0.000000 13 C 4.026660 2.715321 0.000000 14 H 3.735901 2.125703 1.080706 0.000000 15 H 5.108091 3.736448 1.082599 1.802204 0.000000 16 H 5.599952 4.902809 2.646415 3.726638 2.451132 17 O 6.541975 5.794889 3.705542 4.340826 3.437218 18 S 5.765569 5.252778 3.783581 4.214726 3.896167 19 O 5.543798 5.030708 4.152639 4.228772 4.428606 16 17 18 19 16 H 0.000000 17 O 3.418777 0.000000 18 S 4.046344 1.406723 0.000000 19 O 5.124142 2.623676 1.405983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2971651 0.5986027 0.5430460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5526099865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000045 -0.000081 0.000240 Rot= 1.000000 -0.000024 -0.000050 -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) = -0.138393797607E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273786 -0.000068580 -0.000333183 2 6 -0.000248637 -0.000801185 0.000641836 3 6 0.000237574 0.000638649 -0.002440315 4 6 0.000387043 0.000531864 -0.000678814 5 6 0.000051522 -0.000669458 0.000091091 6 6 -0.000077615 0.000351241 0.000353709 7 1 0.000085974 0.000166649 0.000487297 8 1 -0.000051721 0.000071453 -0.000106468 9 1 0.000085628 -0.000030494 0.000142988 10 6 0.000549617 0.000960447 0.000820588 11 1 -0.000111690 -0.000111326 -0.000323268 12 1 0.000042208 0.000301179 -0.000317918 13 6 -0.000566696 -0.001198438 0.000819157 14 1 -0.000025980 -0.000353834 0.000200147 15 1 0.000142523 0.000208237 0.000871403 16 1 -0.000189885 0.000002510 -0.000095889 17 8 0.000128608 -0.000217027 -0.000203548 18 16 -0.000094865 -0.000008887 0.000077670 19 8 -0.000069822 0.000226998 -0.000006482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440315 RMS 0.000521695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt187 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27339 NET REACTION COORDINATE UP TO THIS POINT = 39.41252 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915068 -0.112595 2.408246 2 6 0 1.434633 0.663234 1.269559 3 6 0 1.445797 -0.012502 -0.057005 4 6 0 1.183485 -1.462644 -0.067918 5 6 0 0.789649 -2.124923 1.037049 6 6 0 0.617419 -1.421941 2.303285 7 1 0 0.797238 0.427445 3.348419 8 1 0 0.590312 -3.195234 1.027434 9 1 0 0.246926 -1.999015 3.148952 10 6 0 1.888160 1.915623 1.451277 11 1 0 1.881860 2.417544 2.406456 12 1 0 2.298875 2.524638 0.658494 13 6 0 1.664482 0.644716 -1.207093 14 1 0 1.845468 1.708199 -1.265165 15 1 0 1.675904 0.161697 -2.172233 16 1 0 1.314526 -1.971851 -1.023457 17 8 0 -1.630474 -0.674329 -2.184918 18 16 0 -2.074853 0.242259 -1.213625 19 8 0 -2.349630 1.619184 -1.130106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472571 0.000000 3 C 2.523718 1.488797 0.000000 4 C 2.833031 2.524138 1.473716 0.000000 5 C 2.438314 2.871216 2.467753 1.347098 0.000000 6 C 1.346848 2.466654 2.871184 2.438174 1.458493 7 H 1.090621 2.187128 3.494438 3.923389 3.443410 8 H 3.393342 3.957181 3.469532 2.133898 1.088758 9 H 2.133926 3.468477 3.957485 3.393094 2.184155 10 C 2.444661 1.344317 2.487623 3.770571 4.207651 11 H 2.708559 2.137791 3.487681 4.654687 4.868491 12 H 3.454208 2.141294 2.770697 4.203592 4.903008 13 C 3.769061 2.487364 1.342558 2.443368 3.670478 14 H 4.204151 2.772285 2.140140 3.453385 4.594319 15 H 4.651333 3.486500 2.134827 2.703535 4.039006 16 H 3.923389 3.495142 2.188677 1.090651 2.131809 17 O 5.281333 4.808052 3.798614 3.608530 4.282790 18 S 4.709937 4.319713 3.714519 3.851766 4.344474 19 O 5.116371 4.581799 4.268397 4.807162 5.345089 6 7 8 9 10 6 C 0.000000 7 H 2.131870 0.000000 8 H 2.184743 4.307389 0.000000 9 H 1.088775 2.496065 2.459612 0.000000 10 C 3.671517 2.646495 5.290078 4.571668 0.000000 11 H 4.043649 2.454423 5.922253 4.767631 1.079042 12 H 4.594357 3.726772 5.980991 5.556646 1.080782 13 C 4.205969 4.642415 4.570796 5.289037 2.955024 14 H 4.903032 4.901457 5.556536 5.981906 2.724684 15 H 4.864007 5.596452 4.762916 5.918249 4.031269 16 H 3.443192 5.013732 2.495457 4.306913 4.643901 17 O 5.075028 6.142109 4.648231 5.807718 5.684237 18 S 4.731443 5.394020 4.893037 5.426421 5.060368 19 O 5.462600 5.601804 6.039608 6.176068 4.970944 11 12 13 14 15 11 H 0.000000 12 H 1.800206 0.000000 13 C 4.030870 2.723413 0.000000 14 H 3.739693 2.138368 1.080335 0.000000 15 H 5.108391 3.739599 1.079321 1.800886 0.000000 16 H 5.599371 4.900645 2.646246 3.726002 2.449961 17 O 6.555676 5.810178 3.681407 4.313300 3.410460 18 S 5.787265 5.276702 3.760937 4.185756 3.872157 19 O 5.572267 5.062365 4.131418 4.198215 4.406270 16 17 18 19 16 H 0.000000 17 O 3.421342 0.000000 18 S 4.052942 1.407485 0.000000 19 O 5.131564 2.624884 1.406557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3006185 0.5980364 0.5422823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5551601762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000092 -0.000039 0.000247 Rot= 1.000000 -0.000014 -0.000062 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) = -0.138377852535E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061395 -0.000045037 0.000575923 2 6 0.000543808 0.001477443 -0.001086350 3 6 0.000283196 0.000010658 0.001591388 4 6 -0.000129092 -0.000177876 0.000593243 5 6 0.000215641 0.000197904 -0.000434419 6 6 -0.000027411 0.000002911 0.000262629 7 1 0.000027559 -0.000231415 -0.000210850 8 1 -0.000056349 0.000013564 -0.000014785 9 1 0.000003082 -0.000009374 -0.000037117 10 6 -0.000574764 -0.001521628 -0.000955138 11 1 0.000039083 0.000054829 0.000320613 12 1 -0.000097758 -0.000205074 0.000181557 13 6 0.000043445 0.000730628 0.000515855 14 1 0.000015741 0.000037881 -0.000069800 15 1 -0.000014105 -0.000304428 -0.000866161 16 1 -0.000157556 -0.000025187 -0.000226606 17 8 -0.000125528 0.000328811 0.000288166 18 16 0.000011249 0.000005769 -0.000334716 19 8 0.000061154 -0.000340380 -0.000093431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591388 RMS 0.000484548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt188 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27340 NET REACTION COORDINATE UP TO THIS POINT = 39.68592 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920764 -0.113586 2.412926 2 6 0 1.439546 0.661915 1.272497 3 6 0 1.442213 -0.011686 -0.051631 4 6 0 1.184667 -1.462363 -0.063185 5 6 0 0.796052 -2.125603 1.042610 6 6 0 0.623129 -1.423058 2.308351 7 1 0 0.801169 0.426497 3.350540 8 1 0 0.601499 -3.196836 1.034746 9 1 0 0.249903 -2.000264 3.152292 10 6 0 1.903165 1.908252 1.453858 11 1 0 1.910057 2.408682 2.412986 12 1 0 2.317655 2.513729 0.662375 13 6 0 1.643402 0.650894 -1.203091 14 1 0 1.812635 1.717135 -1.263299 15 1 0 1.644092 0.171111 -2.174640 16 1 0 1.314574 -1.970353 -1.019491 17 8 0 -1.629454 -0.673298 -2.189223 18 16 0 -2.078873 0.243112 -1.220872 19 8 0 -2.353331 1.619835 -1.139203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473471 0.000000 3 C 2.521177 1.485618 0.000000 4 C 2.831955 2.522215 1.473407 0.000000 5 C 2.437525 2.870050 2.466481 1.346733 0.000000 6 C 1.346937 2.467113 2.869214 2.437428 1.457934 7 H 1.088628 2.186597 3.489657 3.920252 3.440898 8 H 3.392306 3.955858 3.468745 2.133995 1.088785 9 H 2.134542 3.469305 3.954891 3.391521 2.182830 10 C 2.443922 1.342084 2.482969 3.765462 4.203190 11 H 2.709343 2.138525 3.485885 4.652161 4.866074 12 H 3.452321 2.138349 2.766572 4.197547 4.897270 13 C 3.765929 2.483992 1.343633 2.444520 3.670165 14 H 4.202571 2.771813 2.143403 3.455984 4.595355 15 H 4.652958 3.487905 2.140406 2.708791 4.042866 16 H 3.922264 3.492515 2.188475 1.090619 2.131954 17 O 5.291188 4.815087 3.800286 3.614131 4.293834 18 S 4.725415 4.332616 3.718884 3.859997 4.358825 19 O 5.132453 4.595631 4.272099 4.814062 5.357912 6 7 8 9 10 6 C 0.000000 7 H 2.130424 0.000000 8 H 2.183764 4.304801 0.000000 9 H 1.088439 2.496471 2.457520 0.000000 10 C 3.669643 2.647148 5.285065 4.571045 0.000000 11 H 4.043435 2.457173 5.918928 4.768804 1.081852 12 H 4.591182 3.725922 5.974479 5.554405 1.079282 13 C 4.203863 4.636299 4.571488 5.285815 2.950899 14 H 4.902288 4.896562 5.558325 5.979852 2.725374 15 H 4.866308 5.594940 4.767622 5.919023 4.031225 16 H 3.442697 5.010553 2.496522 4.305600 4.637615 17 O 5.085710 6.148695 4.662549 5.815892 5.693491 18 S 4.746826 5.406115 4.909730 5.438796 5.077745 19 O 5.477604 5.615400 6.054534 6.188608 4.992485 11 12 13 14 15 11 H 0.000000 12 H 1.800503 0.000000 13 C 4.029508 2.721164 0.000000 14 H 3.742031 2.144254 1.081265 0.000000 15 H 5.111142 3.740347 1.083559 1.802537 0.000000 16 H 5.595753 4.893039 2.648164 3.728951 2.455366 17 O 6.573209 5.819659 3.665724 4.291793 3.380731 18 S 5.814308 5.294505 3.744587 4.161535 3.843868 19 O 5.605069 5.085552 4.113005 4.168950 4.376108 16 17 18 19 16 H 0.000000 17 O 3.423146 0.000000 18 S 4.056534 1.406943 0.000000 19 O 5.133937 2.623928 1.406187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3063974 0.5958468 0.5398460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5252986684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000010 -0.000032 0.000305 Rot= 1.000000 -0.000036 -0.000107 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) = -0.138318043519E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295108 -0.000329283 -0.000196046 2 6 -0.000093991 -0.000618370 0.000795496 3 6 0.000081411 0.000377245 -0.001895813 4 6 0.000220069 -0.000164699 0.000095738 5 6 0.000158965 -0.000398460 -0.000451274 6 6 -0.000089372 0.000362168 0.000411356 7 1 0.000025827 0.000258422 0.000616136 8 1 -0.000110942 -0.000009859 -0.000119108 9 1 0.000083395 -0.000006523 0.000217602 10 6 0.000653498 0.001224017 0.001301196 11 1 -0.000251147 -0.000475665 -0.000833774 12 1 0.000056694 0.000409967 -0.000394307 13 6 -0.000536910 -0.000280155 -0.000726166 14 1 0.000138442 -0.000617608 0.000253597 15 1 0.000146113 0.000322463 0.001279346 16 1 -0.000134198 -0.000046711 -0.000219898 17 8 0.000063399 -0.000071291 -0.000085464 18 16 -0.000092191 0.000024790 -0.000016338 19 8 -0.000023955 0.000039552 -0.000032278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895813 RMS 0.000503637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt189 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27328 NET REACTION COORDINATE UP TO THIS POINT = 39.95921 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922257 -0.113721 2.416757 2 6 0 1.443288 0.660951 1.277487 3 6 0 1.431899 -0.008364 -0.053343 4 6 0 1.183684 -1.461923 -0.060672 5 6 0 0.800169 -2.125955 1.046063 6 6 0 0.627014 -1.423502 2.312382 7 1 0 0.804330 0.427235 3.356216 8 1 0 0.608640 -3.197859 1.038643 9 1 0 0.257994 -2.001134 3.158331 10 6 0 1.922049 1.902912 1.461647 11 1 0 1.931677 2.398692 2.418096 12 1 0 2.339782 2.507261 0.668445 13 6 0 1.618050 0.656674 -1.205365 14 1 0 1.782023 1.722061 -1.262448 15 1 0 1.616393 0.176876 -2.171665 16 1 0 1.312330 -1.969331 -1.017380 17 8 0 -1.624093 -0.674342 -2.190860 18 16 0 -2.079731 0.242881 -1.225739 19 8 0 -2.353679 1.619982 -1.146872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472932 0.000000 3 C 2.524327 1.489705 0.000000 4 C 2.832604 2.522827 1.474618 0.000000 5 C 2.437785 2.869496 2.468191 1.346434 0.000000 6 C 1.346695 2.466223 2.871777 2.437774 1.458419 7 H 1.090469 2.187237 3.494092 3.922747 3.443197 8 H 3.392559 3.955262 3.470312 2.133692 1.088906 9 H 2.133894 3.468313 3.957781 3.392584 2.184310 10 C 2.445124 1.343724 2.487653 3.766265 4.202748 11 H 2.707610 2.135242 3.485930 4.648455 4.861607 12 H 3.454783 2.140909 2.770126 4.197927 4.896907 13 C 3.767945 2.488998 1.343162 2.446927 3.671632 14 H 4.200696 2.773440 2.139835 3.455435 4.593527 15 H 4.649720 3.487255 2.134395 2.707248 4.040176 16 H 3.922849 3.493129 2.188391 1.090552 2.131816 17 O 5.294179 4.818845 3.788350 3.611316 4.296731 18 S 4.733590 4.341956 3.710685 3.861815 4.366496 19 O 5.141686 4.605889 4.263557 4.815694 5.365423 6 7 8 9 10 6 C 0.000000 7 H 2.132195 0.000000 8 H 2.184283 4.307057 0.000000 9 H 1.088791 2.496921 2.459305 0.000000 10 C 3.669590 2.648832 5.284112 4.570491 0.000000 11 H 4.040110 2.457158 5.913941 4.765253 1.077352 12 H 4.592058 3.729375 5.973466 5.555088 1.081161 13 C 4.205214 4.639267 4.572954 5.287300 2.959472 14 H 4.899798 4.895357 5.556749 5.977302 2.733681 15 H 4.862793 5.592816 4.765551 5.915897 4.034053 16 H 3.443095 5.012977 2.496336 4.306879 4.638060 17 O 5.089981 6.154735 4.667219 5.823786 5.705976 18 S 4.756216 5.417204 4.918684 5.451663 5.098233 19 O 5.487601 5.627919 6.063283 6.202265 5.016599 11 12 13 14 15 11 H 0.000000 12 H 1.799894 0.000000 13 C 4.032674 2.730701 0.000000 14 H 3.745215 2.157773 1.079441 0.000000 15 H 5.108990 3.744357 1.078863 1.800474 0.000000 16 H 5.591576 4.892600 2.650417 3.729215 2.455816 17 O 6.582516 5.831854 3.640645 4.266886 3.350476 18 S 5.832363 5.314832 3.720917 4.135513 3.815818 19 O 5.628469 5.109913 4.087299 4.138576 4.346750 16 17 18 19 16 H 0.000000 17 O 3.417109 0.000000 18 S 4.055043 1.407253 0.000000 19 O 5.132208 2.624144 1.406299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3109519 0.5947893 0.5383706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5009965099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000004 -0.000055 0.000368 Rot= 1.000000 -0.000027 -0.000095 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138273232497E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069354 0.000201019 0.000406867 2 6 0.000333495 0.000707947 -0.001709346 3 6 0.000513109 0.000059507 0.001731856 4 6 -0.000015967 0.000875051 -0.000480566 5 6 -0.000005510 -0.000285587 -0.000007630 6 6 -0.000050291 0.000035771 0.000455654 7 1 -0.000005698 -0.000226080 -0.000174619 8 1 -0.000006598 0.000031787 -0.000058790 9 1 -0.000009141 -0.000008974 -0.000058609 10 6 -0.000457103 -0.001339069 -0.001688458 11 1 0.000149013 0.000583356 0.001063633 12 1 -0.000203487 -0.000256968 0.000302846 13 6 -0.000260372 -0.000265214 0.001780535 14 1 0.000147188 0.000410542 -0.000078580 15 1 -0.000071652 -0.000380599 -0.001117243 16 1 -0.000053157 -0.000130902 -0.000227217 17 8 -0.000039656 0.000114625 0.000101074 18 16 -0.000028361 -0.000073894 -0.000198595 19 8 -0.000005165 -0.000052317 -0.000042811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780535 RMS 0.000592152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt190 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27961 NET REACTION COORDINATE UP TO THIS POINT = 40.23882 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927193 -0.113323 2.420594 2 6 0 1.446515 0.660707 1.278931 3 6 0 1.427182 -0.007671 -0.045550 4 6 0 1.179276 -1.458768 -0.060598 5 6 0 0.802452 -2.125604 1.047986 6 6 0 0.632104 -1.423560 2.315791 7 1 0 0.809175 0.426093 3.359474 8 1 0 0.616422 -3.197921 1.041015 9 1 0 0.264153 -2.001952 3.161193 10 6 0 1.939475 1.896435 1.462915 11 1 0 1.970655 2.390653 2.427956 12 1 0 2.363055 2.496727 0.673002 13 6 0 1.597002 0.661346 -1.197959 14 1 0 1.750178 1.730051 -1.256482 15 1 0 1.579719 0.185765 -2.172890 16 1 0 1.304339 -1.965188 -1.018669 17 8 0 -1.618009 -0.674470 -2.193552 18 16 0 -2.081736 0.242308 -1.231412 19 8 0 -2.358135 1.619361 -1.154871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473842 0.000000 3 C 2.518534 1.483696 0.000000 4 C 2.833740 2.521493 1.472198 0.000000 5 C 2.439034 2.869091 2.464092 1.347452 0.000000 6 C 1.347139 2.466275 2.865802 2.438824 1.459183 7 H 1.089217 2.188585 3.487731 3.922572 3.442990 8 H 3.393311 3.954070 3.466360 2.134247 1.088357 9 H 2.134251 3.468521 3.951328 3.392998 2.184193 10 C 2.445607 1.343087 2.482645 3.762497 4.200213 11 H 2.712704 2.141890 3.487915 4.651583 4.864729 12 H 3.453714 2.139665 2.768426 4.193500 4.893061 13 C 3.760676 2.481458 1.343305 2.441918 3.666424 14 H 4.194784 2.768398 2.142512 3.453206 4.590733 15 H 4.649230 3.486887 2.141556 2.706772 4.039877 16 H 3.924305 3.492063 2.189504 1.090872 2.132765 17 O 5.299366 4.819974 3.785726 3.604083 4.297905 18 S 4.745236 4.350337 3.712312 3.859878 4.372779 19 O 5.155533 4.617117 4.266901 4.815141 5.372769 6 7 8 9 10 6 C 0.000000 7 H 2.131161 0.000000 8 H 2.184870 4.306494 0.000000 9 H 1.088407 2.496351 2.459592 0.000000 10 C 3.668649 2.652625 5.280240 4.570369 0.000000 11 H 4.043825 2.465006 5.915210 4.769147 1.084679 12 H 4.589510 3.730844 5.967846 5.552891 1.078764 13 C 4.198131 4.631005 4.568203 5.279379 2.953469 14 H 4.894536 4.888030 5.554170 5.970927 2.731050 15 H 4.861703 5.590934 4.765129 5.913481 4.034215 16 H 3.444399 5.013138 2.497030 4.307503 4.633982 17 O 5.094931 6.159429 4.671500 5.829068 5.712705 18 S 4.766832 5.428386 4.927388 5.462131 5.115239 19 O 5.499672 5.642256 6.072571 6.214396 5.039744 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 4.034524 2.730560 0.000000 14 H 3.749678 2.164790 1.081212 0.000000 15 H 5.116849 3.748768 1.084881 1.803796 0.000000 16 H 5.594332 4.887875 2.648863 3.729627 2.456555 17 O 6.605439 5.841446 3.621036 4.243171 3.311479 18 S 5.867557 5.335294 3.702678 4.110665 3.780983 19 O 5.671857 5.138144 4.069737 4.111059 4.312569 16 17 18 19 16 H 0.000000 17 O 3.403884 0.000000 18 S 4.047691 1.407565 0.000000 19 O 5.126525 2.624559 1.406603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3176142 0.5936427 0.5367633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5463159420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000030 0.000021 0.000309 Rot= 1.000000 -0.000050 -0.000134 0.000043 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) = -0.137930039844E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218508 -0.000390179 -0.000154922 2 6 0.000713776 0.000843500 0.002512865 3 6 -0.000144932 0.000681307 -0.003228687 4 6 -0.000092294 -0.001529945 0.001308569 5 6 0.000318326 0.000393336 -0.000366676 6 6 0.000120798 0.000206174 -0.000155418 7 1 0.000057758 0.000165383 0.000203296 8 1 -0.000237720 -0.000101087 -0.000060069 9 1 -0.000006518 -0.000059758 0.000091500 10 6 0.000567905 0.000359611 0.002505588 11 1 -0.000662204 -0.001163864 -0.002105215 12 1 -0.000097191 0.000426887 -0.000595330 13 6 -0.000853188 0.000102244 -0.001747182 14 1 0.000377053 -0.000610065 0.000142201 15 1 0.000340285 0.000557769 0.001862076 16 1 -0.000099236 0.000130173 -0.000075114 17 8 -0.000119289 0.000325895 0.000268278 18 16 -0.000031251 0.000013815 -0.000319135 19 8 0.000066431 -0.000351195 -0.000086624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228687 RMS 0.000893845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt191 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27596 NET REACTION COORDINATE UP TO THIS POINT = 40.51478 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935046 -0.115757 2.426360 2 6 0 1.453111 0.659024 1.286276 3 6 0 1.416980 -0.003568 -0.049434 4 6 0 1.175795 -1.458909 -0.055661 5 6 0 0.804349 -2.125325 1.053200 6 6 0 0.638670 -1.425223 2.321461 7 1 0 0.823273 0.424071 3.366819 8 1 0 0.615778 -3.197795 1.045657 9 1 0 0.274764 -2.005620 3.167942 10 6 0 1.951275 1.891430 1.469781 11 1 0 1.980246 2.381372 2.427208 12 1 0 2.371948 2.491212 0.674100 13 6 0 1.574906 0.668941 -1.201039 14 1 0 1.725895 1.736764 -1.255896 15 1 0 1.554867 0.195648 -2.170461 16 1 0 1.296159 -1.962845 -1.015252 17 8 0 -1.615339 -0.674996 -2.196348 18 16 0 -2.083153 0.242185 -1.237522 19 8 0 -2.356242 1.619433 -1.163103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472572 0.000000 3 C 2.524758 1.491460 0.000000 4 C 2.832392 2.522566 1.475204 0.000000 5 C 2.437419 2.868417 2.468394 1.345978 0.000000 6 C 1.346678 2.465564 2.871935 2.437283 1.458108 7 H 1.090124 2.186449 3.493730 3.922149 3.442762 8 H 3.392231 3.953995 3.470481 2.133131 1.088948 9 H 2.134829 3.468356 3.957825 3.391514 2.183329 10 C 2.444701 1.341889 2.486866 3.762062 4.198011 11 H 2.707046 2.132154 3.484101 4.643225 4.856022 12 H 3.454185 2.139144 2.767561 4.191276 4.890143 13 C 3.766059 2.490315 1.342909 2.449271 3.671958 14 H 4.197176 2.774630 2.140032 3.457672 4.593136 15 H 4.648862 3.489141 2.134820 2.711758 4.042547 16 H 3.922604 3.492257 2.187731 1.090529 2.132315 17 O 5.309110 4.829458 3.775582 3.603816 4.303244 18 S 4.760428 4.364456 3.704440 3.861509 4.380660 19 O 5.169885 4.629580 4.255772 4.814344 5.378155 6 7 8 9 10 6 C 0.000000 7 H 2.132308 0.000000 8 H 2.184082 4.306827 0.000000 9 H 1.088953 2.498762 2.457981 0.000000 10 C 3.667216 2.650336 5.278602 4.569621 0.000000 11 H 4.037471 2.460180 5.907416 4.764772 1.075894 12 H 4.588738 3.731247 5.965484 5.553281 1.081579 13 C 4.203578 4.635757 4.573754 5.285040 2.961320 14 H 4.896703 4.889518 5.556922 5.973405 2.739349 15 H 4.862510 5.590070 4.768727 5.914626 4.035366 16 H 3.443107 5.012338 2.497071 4.306297 4.632494 17 O 5.104312 6.172812 4.674719 5.841118 5.722568 18 S 4.780683 5.447968 4.932606 5.479098 5.130897 19 O 5.511952 5.662014 6.075954 6.230663 5.055766 11 12 13 14 15 11 H 0.000000 12 H 1.799689 0.000000 13 C 4.032480 2.733514 0.000000 14 H 3.747728 2.170590 1.079839 0.000000 15 H 5.108513 3.745500 1.078975 1.800200 0.000000 16 H 5.584866 4.883632 2.653020 3.732250 2.461814 17 O 6.606580 5.844896 3.602010 4.226687 3.287689 18 S 5.875166 5.344188 3.683049 4.091815 3.756025 19 O 5.681198 5.146950 4.044602 4.084878 4.282372 16 17 18 19 16 H 0.000000 17 O 3.395640 0.000000 18 S 4.041202 1.406918 0.000000 19 O 5.118067 2.623154 1.406033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3224728 0.5922584 0.5349002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5186353233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000171 -0.000011 0.000292 Rot= 1.000000 -0.000030 -0.000100 -0.000001 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) = -0.138066349945E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092057 -0.000063420 0.000609833 2 6 -0.000593796 -0.001384617 -0.003311584 3 6 0.000715615 -0.000030016 0.002788258 4 6 0.000068781 0.001672028 -0.001288022 5 6 -0.000146879 -0.000651348 -0.000042247 6 6 -0.000043355 0.000031524 0.000774108 7 1 -0.000083510 -0.000175719 -0.000006490 8 1 0.000032243 -0.000001240 -0.000031455 9 1 -0.000030157 0.000175825 -0.000038661 10 6 0.000596113 0.000137003 -0.002021382 11 1 0.000174023 0.001129761 0.001719720 12 1 -0.000350570 -0.000160098 0.000411783 13 6 -0.000727523 -0.000122555 0.001777159 14 1 0.000340552 0.000199287 0.000012350 15 1 0.000040810 -0.000476465 -0.001030540 16 1 0.000020221 -0.000267275 -0.000182848 17 8 0.000102231 -0.000195773 -0.000169027 18 16 -0.000127879 -0.000072069 0.000014040 19 8 -0.000078978 0.000255167 0.000015004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311584 RMS 0.000857965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt192 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26613 NET REACTION COORDINATE UP TO THIS POINT = 40.78091 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944153 -0.116853 2.431185 2 6 0 1.453320 0.658209 1.285167 3 6 0 1.410398 -0.002348 -0.042103 4 6 0 1.165125 -1.454280 -0.057022 5 6 0 0.802290 -2.124201 1.054558 6 6 0 0.647301 -1.426541 2.326329 7 1 0 0.839992 0.420457 3.373262 8 1 0 0.614712 -3.196424 1.048430 9 1 0 0.292395 -2.006776 3.175951 10 6 0 1.964443 1.887200 1.471006 11 1 0 2.013966 2.373767 2.438252 12 1 0 2.385423 2.486823 0.679159 13 6 0 1.555377 0.674373 -1.193911 14 1 0 1.702416 1.743571 -1.248183 15 1 0 1.518126 0.205166 -2.170207 16 1 0 1.275997 -1.958402 -1.017455 17 8 0 -1.607711 -0.676458 -2.198987 18 16 0 -2.083600 0.241083 -1.242904 19 8 0 -2.357186 1.619048 -1.170374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474222 0.000000 3 C 2.519455 1.483180 0.000000 4 C 2.833498 2.519352 1.472579 0.000000 5 C 2.438170 2.866849 2.464695 1.347610 0.000000 6 C 1.346996 2.465739 2.867074 2.439113 1.458818 7 H 1.089523 2.189256 3.488388 3.922652 3.442832 8 H 3.391799 3.951899 3.467636 2.135426 1.088525 9 H 2.133372 3.467702 3.952662 3.393968 2.184969 10 C 2.445233 1.343950 2.483316 3.760222 4.197066 11 H 2.710671 2.141744 3.487460 4.647673 4.859473 12 H 3.453401 2.140068 2.768910 4.190869 4.889660 13 C 3.760446 2.481230 1.343738 2.444581 3.668074 14 H 4.192123 2.767295 2.141994 3.454533 4.590480 15 H 4.648220 3.485550 2.140909 2.709967 4.041965 16 H 3.923588 3.490010 2.189869 1.090351 2.131930 17 O 5.316358 4.826031 3.770352 3.589100 4.299956 18 S 4.774342 4.367487 3.702594 3.851595 4.381924 19 O 5.184923 4.633881 4.254011 4.805369 5.380011 6 7 8 9 10 6 C 0.000000 7 H 2.131807 0.000000 8 H 2.183248 4.305510 0.000000 9 H 1.088342 2.496047 2.458759 0.000000 10 C 3.667059 2.652227 5.276702 4.567892 0.000000 11 H 4.040129 2.463307 5.909023 4.764154 1.083865 12 H 4.587881 3.730472 5.964149 5.550420 1.078792 13 C 4.198873 4.629829 4.571216 5.280092 2.956360 14 H 4.892854 4.883868 5.555276 5.968771 2.735558 15 H 4.862061 5.588941 4.769339 5.914094 4.035699 16 H 3.443694 5.012731 2.497574 4.307490 4.631960 17 O 5.111378 6.184208 4.672806 5.854067 5.727257 18 S 4.793560 5.467043 4.934324 5.497681 5.144090 19 O 5.525349 5.683590 6.078161 6.249593 5.072009 11 12 13 14 15 11 H 0.000000 12 H 1.801435 0.000000 13 C 4.036192 2.735387 0.000000 14 H 3.752867 2.175677 1.080625 0.000000 15 H 5.117283 3.751940 1.083834 1.802993 0.000000 16 H 5.590546 4.885627 2.653431 3.733588 2.463431 17 O 6.627549 5.851085 3.583302 4.209217 3.247914 18 S 5.906717 5.358157 3.665009 4.073256 3.719356 19 O 5.718282 5.163928 4.025061 4.062257 4.244617 16 17 18 19 16 H 0.000000 17 O 3.369744 0.000000 18 S 4.021872 1.407994 0.000000 19 O 5.101133 2.624711 1.406733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3294444 0.5917945 0.5336252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5929354406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000019 0.000073 0.000449 Rot= 1.000000 -0.000050 -0.000155 0.000043 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) = -0.137935722795E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053786 -0.000070354 -0.000284585 2 6 0.001379057 0.001946873 0.003261952 3 6 -0.000234519 0.000581701 -0.003445432 4 6 -0.000381416 -0.001350074 0.001323405 5 6 0.000189922 0.000255994 -0.000506174 6 6 0.000289798 0.000387441 0.000179681 7 1 -0.000033926 0.000084216 0.000005097 8 1 -0.000098234 -0.000062424 -0.000270753 9 1 -0.000173921 -0.000172766 -0.000004492 10 6 0.000128421 -0.000723669 0.001837165 11 1 -0.000678403 -0.000939065 -0.001809338 12 1 -0.000125853 0.000425127 -0.000555217 13 6 -0.001281451 -0.000404112 -0.000717101 14 1 0.000513346 -0.000328229 0.000100410 15 1 0.000514015 0.000292452 0.001366422 16 1 0.000063140 0.000085825 -0.000343425 17 8 -0.000234978 0.000562553 0.000493687 18 16 0.000023040 -0.000113399 -0.000530070 19 8 0.000088175 -0.000458090 -0.000101232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445432 RMS 0.000921530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt193 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27399 NET REACTION COORDINATE UP TO THIS POINT = 41.05490 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960469 -0.120304 2.438232 2 6 0 1.461944 0.658004 1.294628 3 6 0 1.401529 0.001269 -0.042131 4 6 0 1.153168 -1.451427 -0.054991 5 6 0 0.798025 -2.122351 1.057199 6 6 0 0.657672 -1.428346 2.331501 7 1 0 0.867644 0.414500 3.383073 8 1 0 0.605434 -3.193816 1.047404 9 1 0 0.306797 -2.012125 3.181112 10 6 0 1.971550 1.885812 1.477471 11 1 0 2.024906 2.370438 2.439917 12 1 0 2.382775 2.487578 0.679662 13 6 0 1.542947 0.677892 -1.193003 14 1 0 1.697248 1.745233 -1.245526 15 1 0 1.501046 0.209370 -2.165351 16 1 0 1.255115 -1.950577 -1.018881 17 8 0 -1.606052 -0.677050 -2.203265 18 16 0 -2.085456 0.240062 -1.249932 19 8 0 -2.358679 1.617785 -1.178726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471418 0.000000 3 C 2.522205 1.490596 0.000000 4 C 2.832875 2.523194 1.473830 0.000000 5 C 2.437587 2.868367 2.466274 1.346563 0.000000 6 C 1.346866 2.464713 2.869015 2.437497 1.457802 7 H 1.089659 2.184969 3.491106 3.922180 3.442405 8 H 3.392186 3.953636 3.468345 2.133355 1.088680 9 H 2.134981 3.467387 3.954932 3.391620 2.182764 10 C 2.443328 1.341881 2.487091 3.762361 4.197519 11 H 2.708658 2.135660 3.487424 4.646627 4.858220 12 H 3.452039 2.138564 2.768675 4.191349 4.889316 13 C 3.763279 2.489029 1.342507 2.445608 3.668744 14 H 4.194418 2.773052 2.139396 3.454277 4.590136 15 H 4.646922 3.489162 2.135713 2.707930 4.039305 16 H 3.922797 3.492820 2.187505 1.090242 2.132732 17 O 5.332962 4.840477 3.765124 3.581625 4.301058 18 S 4.796882 4.385602 3.697955 3.844179 4.383869 19 O 5.207695 4.651432 4.247839 4.797491 5.380777 6 7 8 9 10 6 C 0.000000 7 H 2.132129 0.000000 8 H 2.183694 4.306280 0.000000 9 H 1.088922 2.498769 2.457292 0.000000 10 C 3.665963 2.648525 5.277675 4.568119 0.000000 11 H 4.038792 2.460588 5.908884 4.765305 1.078893 12 H 4.586830 3.728499 5.964261 5.551060 1.080614 13 C 4.200247 4.633129 4.570391 5.281775 2.962129 14 H 4.893612 4.887026 5.553718 5.970445 2.740387 15 H 4.859533 5.588228 4.765038 5.911508 4.037572 16 H 3.443068 5.012077 2.497451 4.306162 4.632811 17 O 5.123767 6.206273 4.668150 5.867957 5.737188 18 S 4.809885 5.496906 4.930534 5.516282 5.158152 19 O 5.540666 5.715512 6.073971 6.268109 5.087053 11 12 13 14 15 11 H 0.000000 12 H 1.800080 0.000000 13 C 4.036720 2.736266 0.000000 14 H 3.752430 2.174252 1.079714 0.000000 15 H 5.114014 3.749904 1.080152 1.800958 0.000000 16 H 5.588115 4.884043 2.649908 3.729056 2.457691 17 O 6.635524 5.851229 3.573890 4.206722 3.231290 18 S 5.920183 5.360947 3.655167 4.071168 3.701612 19 O 5.733836 5.166385 4.013264 4.058479 4.225463 16 17 18 19 16 H 0.000000 17 O 3.348270 0.000000 18 S 4.001462 1.407042 0.000000 19 O 5.081168 2.623432 1.406358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3347436 0.5900359 0.5313924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5597885167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000037 0.000036 0.000258 Rot= 1.000000 -0.000035 -0.000108 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) = -0.138357976178E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160145 -0.000713580 0.001126566 2 6 -0.000072996 -0.001032931 -0.003074383 3 6 0.000637359 0.000545407 0.002107539 4 6 -0.000158232 0.000519448 -0.000067578 5 6 0.000052343 -0.000531271 -0.000650700 6 6 -0.000094295 0.000143311 0.000941319 7 1 -0.000175747 -0.000096958 0.000266835 8 1 -0.000038026 -0.000115416 -0.000048090 9 1 -0.000049038 0.000195206 0.000009249 10 6 0.000844941 0.000646527 -0.000722361 11 1 -0.000171060 0.000314302 0.000412721 12 1 -0.000249041 0.000099023 0.000050611 13 6 -0.000888804 0.000347792 0.000698650 14 1 0.000442480 0.000267546 -0.000064632 15 1 0.000232580 -0.000275437 -0.000530316 16 1 -0.000013289 -0.000309164 -0.000318682 17 8 0.000101831 -0.000137143 -0.000136418 18 16 -0.000229987 0.000210089 0.000022500 19 8 -0.000010875 -0.000076751 -0.000022830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074383 RMS 0.000649203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt194 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26405 NET REACTION COORDINATE UP TO THIS POINT = 41.31895 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979700 -0.125897 2.447084 2 6 0 1.463561 0.656627 1.294647 3 6 0 1.396355 0.003934 -0.036950 4 6 0 1.135908 -1.446595 -0.054549 5 6 0 0.789695 -2.120959 1.058986 6 6 0 0.670993 -1.432448 2.339214 7 1 0 0.902490 0.404832 3.395564 8 1 0 0.588964 -3.191045 1.047016 9 1 0 0.330647 -2.016889 3.192110 10 6 0 1.973091 1.886177 1.477077 11 1 0 2.034750 2.367926 2.441975 12 1 0 2.372328 2.493470 0.678434 13 6 0 1.536179 0.683379 -1.187990 14 1 0 1.700802 1.749775 -1.242509 15 1 0 1.484285 0.216662 -2.163456 16 1 0 1.222147 -1.944106 -1.021570 17 8 0 -1.601311 -0.678093 -2.207303 18 16 0 -2.086540 0.239224 -1.256002 19 8 0 -2.359599 1.617119 -1.185671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474645 0.000000 3 C 2.522079 1.484478 0.000000 4 C 2.833163 2.520165 1.473831 0.000000 5 C 2.437866 2.867859 2.466633 1.347067 0.000000 6 C 1.346853 2.466479 2.869755 2.438534 1.458465 7 H 1.089609 2.189076 3.490956 3.922441 3.442664 8 H 3.392345 3.953584 3.469114 2.134408 1.088816 9 H 2.133585 3.468652 3.955539 3.393299 2.184439 10 C 2.444622 1.343389 2.483494 3.762197 4.199091 11 H 2.707824 2.138028 3.484405 4.646625 4.859312 12 H 3.453783 2.139992 2.768047 4.194057 4.893107 13 C 3.765417 2.483843 1.343909 2.445751 3.670212 14 H 4.201337 2.772800 2.143368 3.456464 4.594517 15 H 4.650703 3.486040 2.138928 2.708373 4.041171 16 H 3.923803 3.490982 2.189677 1.090910 2.132371 17 O 5.350687 4.841339 3.763189 3.566134 4.297373 18 S 4.821616 4.391270 3.697567 3.830097 4.382049 19 O 5.233156 4.657367 4.246070 4.783759 5.378639 6 7 8 9 10 6 C 0.000000 7 H 2.131915 0.000000 8 H 2.183843 4.306310 0.000000 9 H 1.088503 2.496623 2.459024 0.000000 10 C 3.667698 2.649747 5.280052 4.568685 0.000000 11 H 4.038965 2.458675 5.910869 4.763746 1.080237 12 H 4.589723 3.729025 5.969083 5.552510 1.079827 13 C 4.203147 4.635528 4.572049 5.284888 2.956383 14 H 4.900591 4.894681 5.557861 5.977536 2.736585 15 H 4.863645 5.592548 4.766676 5.916225 4.034810 16 H 3.443898 5.013059 2.496964 4.307572 4.634460 17 O 5.138407 6.231682 4.658629 5.888845 5.738160 18 S 4.829498 5.531617 4.922292 5.542431 5.163601 19 O 5.559600 5.753136 6.066082 6.293520 5.092624 11 12 13 14 15 11 H 0.000000 12 H 1.799944 0.000000 13 C 4.032732 2.731137 0.000000 14 H 3.750875 2.166576 1.080404 0.000000 15 H 5.112822 3.748174 1.082613 1.801516 0.000000 16 H 5.590178 4.889274 2.651413 3.731311 2.457954 17 O 6.641909 5.846032 3.568816 4.210620 3.213006 18 S 5.932238 5.357720 3.650478 4.077487 3.684395 19 O 5.747506 5.160814 4.006115 4.062964 4.206279 16 17 18 19 16 H 0.000000 17 O 3.313709 0.000000 18 S 3.971057 1.407796 0.000000 19 O 5.053529 2.624258 1.406450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3395602 0.5890427 0.5296162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5389610338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000066 0.000119 0.000306 Rot= 1.000000 -0.000032 -0.000133 0.000035 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) = -0.138588785325E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062593 0.000194501 -0.000612404 2 6 0.001163456 0.000762087 0.002341881 3 6 -0.000211291 0.000141395 -0.002387904 4 6 -0.000198050 -0.000217491 0.000328310 5 6 0.000111623 -0.000078611 -0.000454310 6 6 0.000039805 0.000333975 0.000350969 7 1 -0.000030209 0.000018410 0.000004164 8 1 -0.000010067 0.000016960 -0.000128206 9 1 -0.000044470 -0.000118942 0.000016786 10 6 -0.000149527 -0.000339605 0.000072818 11 1 -0.000253689 -0.000099405 -0.000181711 12 1 -0.000092825 0.000141189 -0.000209592 13 6 -0.000821110 -0.000668096 0.000152414 14 1 0.000260829 -0.000245019 0.000284832 15 1 0.000335448 0.000084628 0.000670273 16 1 -0.000017107 0.000069775 -0.000116182 17 8 -0.000133543 0.000377640 0.000341384 18 16 -0.000035806 -0.000172520 -0.000402882 19 8 0.000023941 -0.000200872 -0.000070642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387904 RMS 0.000547275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt195 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28348 NET REACTION COORDINATE UP TO THIS POINT = 41.60243 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999441 -0.130257 2.451938 2 6 0 1.470032 0.656549 1.301618 3 6 0 1.391348 0.005507 -0.036335 4 6 0 1.116813 -1.442023 -0.056187 5 6 0 0.778415 -2.118158 1.058320 6 6 0 0.682238 -1.434871 2.342445 7 1 0 0.939284 0.395569 3.404875 8 1 0 0.567516 -3.186161 1.043344 9 1 0 0.351412 -2.022786 3.197114 10 6 0 1.967063 1.890857 1.479281 11 1 0 2.034933 2.372538 2.445034 12 1 0 2.349242 2.504032 0.675937 13 6 0 1.543391 0.683135 -1.184903 14 1 0 1.725769 1.746538 -1.232972 15 1 0 1.492093 0.218690 -2.158980 16 1 0 1.188022 -1.935273 -1.026057 17 8 0 -1.599716 -0.679088 -2.209672 18 16 0 -2.087672 0.237748 -1.259978 19 8 0 -2.362123 1.615384 -1.190658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470970 0.000000 3 C 2.522602 1.490022 0.000000 4 C 2.832877 2.524361 1.473467 0.000000 5 C 2.437780 2.869934 2.466558 1.346773 0.000000 6 C 1.347080 2.465355 2.869864 2.437692 1.457775 7 H 1.090047 2.184833 3.492626 3.922654 3.442532 8 H 3.392527 3.955712 3.468594 2.133708 1.088730 9 H 2.134689 3.467427 3.956088 3.392211 2.183087 10 C 2.442796 1.342431 2.486581 3.766786 4.202653 11 H 2.708556 2.138021 3.489159 4.652948 4.864994 12 H 3.451901 2.139552 2.769029 4.198361 4.896770 13 C 3.766178 2.487745 1.342202 2.443822 3.669398 14 H 4.198627 2.770853 2.138918 3.452908 4.591663 15 H 4.650272 3.488258 2.135701 2.705650 4.039952 16 H 3.923020 3.495016 2.188039 1.090419 2.132100 17 O 5.365393 4.851436 3.760123 3.549521 4.290244 18 S 4.841902 4.403910 3.695243 3.813065 4.374843 19 O 5.255081 4.670783 4.244138 4.768412 5.372170 6 7 8 9 10 6 C 0.000000 7 H 2.131981 0.000000 8 H 2.183539 4.306255 0.000000 9 H 1.088829 2.497439 2.457411 0.000000 10 C 3.668282 2.645775 5.284400 4.569232 0.000000 11 H 4.041865 2.455636 5.917531 4.766418 1.081343 12 H 4.590328 3.725681 5.973929 5.553354 1.080466 13 C 4.203537 4.638287 4.570434 5.286294 2.955667 14 H 4.898360 4.894211 5.554699 5.976816 2.726787 15 H 4.863431 5.594048 4.764738 5.917188 4.032206 16 H 3.442822 5.012769 2.496431 4.306129 4.639277 17 O 5.147844 6.254962 4.643751 5.903030 5.738894 18 S 4.842263 5.563113 4.906981 5.561009 5.164997 19 O 5.572703 5.788451 6.052139 6.312852 5.093752 11 12 13 14 15 11 H 0.000000 12 H 1.801606 0.000000 13 C 4.033874 2.725397 0.000000 14 H 3.743686 2.146264 1.080000 0.000000 15 H 5.111818 3.740889 1.080354 1.801781 0.000000 16 H 5.596692 4.894144 2.647183 3.726623 2.452658 17 O 6.647510 5.835517 3.575601 4.230420 3.219916 18 S 5.939724 5.345093 3.659047 4.101160 3.690974 19 O 5.755488 5.144981 4.015241 4.090214 4.212289 16 17 18 19 16 H 0.000000 17 O 3.278785 0.000000 18 S 3.937882 1.407340 0.000000 19 O 5.023722 2.623786 1.406417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3420960 0.5881435 0.5282544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5173452961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000117 0.000145 0.000234 Rot= 1.000000 -0.000033 -0.000064 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) = -0.138844213765E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210284 -0.000973987 0.001380152 2 6 0.000203913 -0.000313557 -0.002771354 3 6 0.000507767 0.000246483 0.002158253 4 6 -0.000220516 0.000081314 0.000349564 5 6 0.000032959 -0.000361617 -0.000615307 6 6 -0.000041488 0.000375784 0.000800094 7 1 -0.000166280 -0.000158220 0.000133419 8 1 0.000003605 -0.000086807 -0.000076204 9 1 -0.000036822 0.000120833 0.000012004 10 6 0.000518517 0.000844667 0.000385287 11 1 -0.000252265 -0.000299482 -0.000677700 12 1 -0.000112345 0.000009327 0.000078705 13 6 -0.000183393 0.000635471 0.000009668 14 1 0.000153193 0.000205414 -0.000189927 15 1 0.000034867 -0.000155663 -0.000467288 16 1 -0.000082693 -0.000182936 -0.000377280 17 8 0.000036739 0.000037462 0.000042820 18 16 -0.000190800 0.000150940 -0.000129007 19 8 0.000005329 -0.000175424 -0.000045899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771354 RMS 0.000593929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt196 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28486 NET REACTION COORDINATE UP TO THIS POINT = 41.88729 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019752 -0.136921 2.460240 2 6 0 1.472475 0.655515 1.301148 3 6 0 1.390634 0.006922 -0.032010 4 6 0 1.099544 -1.437775 -0.055696 5 6 0 0.768057 -2.116762 1.059212 6 6 0 0.695027 -1.439154 2.349398 7 1 0 0.976063 0.384332 3.416603 8 1 0 0.545558 -3.182640 1.040305 9 1 0 0.374532 -2.028885 3.206655 10 6 0 1.959498 1.894784 1.478148 11 1 0 2.024515 2.374250 2.440867 12 1 0 2.326999 2.515359 0.673508 13 6 0 1.549141 0.685392 -1.181619 14 1 0 1.746020 1.747230 -1.232899 15 1 0 1.491809 0.222062 -2.158513 16 1 0 1.152909 -1.927721 -1.030274 17 8 0 -1.597677 -0.679189 -2.212824 18 16 0 -2.089565 0.237288 -1.264730 19 8 0 -2.363797 1.614772 -1.195496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475266 0.000000 3 C 2.523798 1.484817 0.000000 4 C 2.833465 2.522293 1.473921 0.000000 5 C 2.438442 2.870585 2.467469 1.346821 0.000000 6 C 1.346678 2.467973 2.871604 2.438876 1.459132 7 H 1.090066 2.189776 3.493886 3.923287 3.443258 8 H 3.393742 3.957101 3.469484 2.133700 1.089018 9 H 2.133769 3.470222 3.958020 3.393816 2.184970 10 C 2.444474 1.343246 2.483588 3.768043 4.205656 11 H 2.704793 2.134891 3.481547 4.649724 4.863830 12 H 3.454837 2.140833 2.768897 4.203053 4.902613 13 C 3.770887 2.484130 1.344264 2.444929 3.671986 14 H 4.209129 2.772735 2.144086 3.456587 4.597893 15 H 4.656672 3.486762 2.139752 2.707539 4.043225 16 H 3.925352 3.494390 2.189952 1.092107 2.133026 17 O 5.383541 4.853377 3.762539 3.536050 4.285970 18 S 4.866548 4.409849 3.699249 3.799738 4.371300 19 O 5.280269 4.676578 4.246720 4.755199 5.368106 6 7 8 9 10 6 C 0.000000 7 H 2.131433 0.000000 8 H 2.185363 4.307600 0.000000 9 H 1.088756 2.495904 2.460381 0.000000 10 C 3.670573 2.646927 5.288778 4.571109 0.000000 11 H 4.039549 2.451751 5.918439 4.764081 1.077471 12 H 4.594575 3.727047 5.981243 5.556898 1.080563 13 C 4.208478 4.643566 4.572286 5.291876 2.950488 14 H 4.908206 4.905935 5.559873 5.987459 2.723439 15 H 4.869884 5.601272 4.766532 5.924534 4.030141 16 H 3.445365 5.015135 2.496196 4.309022 4.642662 17 O 5.162161 6.280578 4.630721 5.923009 5.736035 18 S 4.860692 5.597729 4.894177 5.585749 5.163872 19 O 5.590093 5.825814 6.039729 6.336688 5.090939 11 12 13 14 15 11 H 0.000000 12 H 1.798602 0.000000 13 C 4.025000 2.719437 0.000000 14 H 3.737281 2.135871 1.081152 0.000000 15 H 5.105878 3.738596 1.082721 1.802089 0.000000 16 H 5.596023 4.901257 2.647313 3.728016 2.451396 17 O 6.640829 5.825730 3.581610 4.245948 3.218715 18 S 5.934956 5.334080 3.667135 4.122214 3.691248 19 O 5.749541 5.129113 4.021818 4.112121 4.211026 16 17 18 19 16 H 0.000000 17 O 3.243914 0.000000 18 S 3.905876 1.407397 0.000000 19 O 4.994374 2.623767 1.406221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3441560 0.5870292 0.5266788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4452990955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000117 0.000122 0.000102 Rot= 1.000000 -0.000023 -0.000084 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) = -0.139074000843E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246365 0.000530326 -0.000809658 2 6 0.000561896 0.000001607 0.002165287 3 6 -0.000034022 0.000168273 -0.002438639 4 6 -0.000122798 -0.000047104 -0.000169237 5 6 -0.000028791 0.000080062 0.000043955 6 6 0.000053301 -0.000156869 -0.000169319 7 1 0.000001918 -0.000031762 -0.000190627 8 1 0.000049182 0.000127600 0.000042580 9 1 0.000011509 -0.000037953 -0.000094185 10 6 -0.000509033 -0.000283155 -0.001034228 11 1 0.000148030 0.000568609 0.001071560 12 1 0.000001254 -0.000160128 0.000026220 13 6 -0.000140884 -0.000614798 0.000271937 14 1 -0.000091574 -0.000555336 0.000273064 15 1 0.000066485 0.000141449 0.000786620 16 1 -0.000071827 0.000247813 0.000348586 17 8 0.000040808 0.000065401 0.000083954 18 16 -0.000153164 -0.000028337 -0.000167785 19 8 -0.000028655 -0.000015700 -0.000040086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438639 RMS 0.000543686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt197 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28543 NET REACTION COORDINATE UP TO THIS POINT = 42.17272 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037609 -0.141454 2.463312 2 6 0 1.477019 0.655345 1.306376 3 6 0 1.387829 0.008306 -0.031944 4 6 0 1.081255 -1.433194 -0.057414 5 6 0 0.757046 -2.114295 1.058152 6 6 0 0.705156 -1.442067 2.351367 7 1 0 1.010258 0.373891 3.423727 8 1 0 0.524172 -3.177731 1.037324 9 1 0 0.395449 -2.034477 3.210771 10 6 0 1.948687 1.901068 1.478823 11 1 0 2.023241 2.382104 2.446374 12 1 0 2.299672 2.526321 0.670815 13 6 0 1.562268 0.683069 -1.179317 14 1 0 1.778423 1.740308 -1.225375 15 1 0 1.505961 0.219394 -2.153287 16 1 0 1.117806 -1.918813 -1.034024 17 8 0 -1.595754 -0.679915 -2.213742 18 16 0 -2.090824 0.236269 -1.267134 19 8 0 -2.366305 1.613511 -1.198942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471894 0.000000 3 C 2.524161 1.489200 0.000000 4 C 2.832765 2.525579 1.473961 0.000000 5 C 2.438297 2.872435 2.468124 1.346662 0.000000 6 C 1.347090 2.467168 2.872247 2.437982 1.458420 7 H 1.090287 2.186381 3.495408 3.922874 3.442547 8 H 3.393529 3.958886 3.469881 2.133589 1.088834 9 H 2.134152 3.468668 3.958912 3.393067 2.184237 10 C 2.443599 1.343143 2.485865 3.772236 4.209526 11 H 2.709262 2.140011 3.490089 4.659698 4.873193 12 H 3.452951 2.140385 2.768705 4.206260 4.905614 13 C 3.771452 2.487309 1.342459 2.443074 3.671498 14 H 4.206690 2.770875 2.139315 3.452723 4.595180 15 H 4.654304 3.487142 2.135089 2.702612 4.039842 16 H 3.923875 3.497542 2.188804 1.091297 2.132033 17 O 5.394384 4.859638 3.759742 3.519028 4.277664 18 S 4.883236 4.419059 3.698471 3.783202 4.363768 19 O 5.298928 4.686772 4.246420 4.740377 5.361561 6 7 8 9 10 6 C 0.000000 7 H 2.130902 0.000000 8 H 2.184489 4.306415 0.000000 9 H 1.088781 2.494709 2.459161 0.000000 10 C 3.672091 2.644915 5.293237 4.571729 0.000000 11 H 4.046067 2.452402 5.928270 4.768668 1.083102 12 H 4.595089 3.724792 5.985227 5.556827 1.080282 13 C 4.209106 4.646323 4.571314 5.293335 2.949330 14 H 4.906373 4.906254 5.556983 5.986737 2.714317 15 H 4.867613 5.601132 4.762811 5.923368 4.026940 16 H 3.443609 5.013941 2.495548 4.307374 4.647176 17 O 5.168683 6.299434 4.615475 5.935072 5.732327 18 S 4.871126 5.624929 4.878948 5.602631 5.160376 19 O 5.601350 5.857210 6.025923 6.354579 5.086479 11 12 13 14 15 11 H 0.000000 12 H 1.802726 0.000000 13 C 4.030490 2.713730 0.000000 14 H 3.735448 2.117795 1.080092 0.000000 15 H 5.108989 3.731948 1.080177 1.802341 0.000000 16 H 5.606324 4.905354 2.643567 3.723197 2.444452 17 O 6.647538 5.811623 3.591777 4.268421 3.230023 18 S 5.943086 5.317560 3.681362 4.151500 3.704378 19 O 5.757358 5.108870 4.037300 4.146751 4.224782 16 17 18 19 16 H 0.000000 17 O 3.207804 0.000000 18 S 3.872212 1.407322 0.000000 19 O 4.964226 2.623618 1.406178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3452259 0.5864405 0.5257618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4195990343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000170 0.000086 0.000223 Rot= 1.000000 -0.000015 -0.000045 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139258713565E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075382 -0.000707734 0.000904393 2 6 -0.000045488 0.000323832 -0.001790952 3 6 0.000352605 -0.000356313 0.001865262 4 6 -0.000254558 0.000282092 0.000050450 5 6 -0.000163671 -0.000007616 -0.000079248 6 6 0.000255767 0.000198379 0.000218363 7 1 -0.000110655 -0.000045563 -0.000057843 8 1 0.000066859 -0.000009180 -0.000007157 9 1 -0.000084720 0.000039704 -0.000072143 10 6 0.000284059 0.000511428 0.001327034 11 1 -0.000322383 -0.000757370 -0.001472237 12 1 -0.000025591 -0.000014948 0.000069115 13 6 0.000428386 0.000383599 0.000095035 14 1 -0.000126887 0.000193304 -0.000236529 15 1 -0.000156493 -0.000051090 -0.000610815 16 1 -0.000032704 -0.000012927 -0.000079790 17 8 0.000081795 -0.000017386 0.000038070 18 16 -0.000175594 0.000034496 -0.000132489 19 8 -0.000046111 0.000013294 -0.000028519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865262 RMS 0.000506279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt198 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28584 NET REACTION COORDINATE UP TO THIS POINT = 42.45856 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056062 -0.146909 2.468664 2 6 0 1.479908 0.654730 1.305800 3 6 0 1.391253 0.007722 -0.028060 4 6 0 1.065770 -1.428858 -0.057803 5 6 0 0.747155 -2.112096 1.058463 6 6 0 0.716196 -1.445090 2.355463 7 1 0 1.043678 0.365108 3.430910 8 1 0 0.503402 -3.173167 1.035038 9 1 0 0.414064 -2.039982 3.215680 10 6 0 1.936757 1.906195 1.479410 11 1 0 2.001534 2.384871 2.441154 12 1 0 2.273817 2.539123 0.670791 13 6 0 1.577428 0.680825 -1.176460 14 1 0 1.806175 1.736550 -1.226318 15 1 0 1.516247 0.218947 -2.154207 16 1 0 1.085806 -1.911036 -1.037460 17 8 0 -1.595724 -0.679806 -2.215949 18 16 0 -2.093692 0.236154 -1.270626 19 8 0 -2.370204 1.613234 -1.201803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474626 0.000000 3 C 2.523865 1.485147 0.000000 4 C 2.833112 2.524335 1.473291 0.000000 5 C 2.438452 2.872878 2.467594 1.346989 0.000000 6 C 1.346699 2.468662 2.871854 2.438507 1.458789 7 H 1.090061 2.188668 3.494711 3.922999 3.442815 8 H 3.393958 3.959756 3.469367 2.133816 1.088961 9 H 2.133992 3.470611 3.958515 3.393212 2.183973 10 C 2.443253 1.343509 2.484802 3.774152 4.211771 11 H 2.702699 2.134129 3.481421 4.654564 4.869087 12 H 3.453990 2.141136 2.770433 4.211306 4.910684 13 C 3.774109 2.484313 1.344081 2.442121 3.672144 14 H 4.214615 2.772798 2.144022 3.454481 4.599328 15 H 4.660103 3.487532 2.140266 2.704274 4.043082 16 H 3.925040 3.497048 2.189479 1.092074 2.132605 17 O 5.409394 4.862429 3.765845 3.507452 4.273442 18 S 4.904078 4.425358 3.706885 3.771658 4.359971 19 O 5.320690 4.693631 4.254869 4.729586 5.357688 6 7 8 9 10 6 C 0.000000 7 H 2.130880 0.000000 8 H 2.185189 4.307145 0.000000 9 H 1.088648 2.495436 2.459124 0.000000 10 C 3.672649 2.642138 5.296404 4.572258 0.000000 11 H 4.040796 2.444697 5.925651 4.764376 1.076233 12 H 4.597636 3.722612 5.991435 5.559078 1.080774 13 C 4.211380 4.648917 4.571379 5.295952 2.946913 14 H 4.913252 4.914471 5.560240 5.994290 2.714184 15 H 4.873010 5.606979 4.764826 5.929018 4.028251 16 H 3.444654 5.014872 2.495479 4.307791 4.650807 17 O 5.179617 6.320230 4.603487 5.949111 5.729005 18 S 4.885752 5.653686 4.866668 5.621084 5.157156 19 O 5.615457 5.888501 6.014209 6.372778 5.081795 11 12 13 14 15 11 H 0.000000 12 H 1.797809 0.000000 13 C 4.021289 2.711192 0.000000 14 H 3.729455 2.112305 1.081372 0.000000 15 H 5.103338 3.733328 1.083080 1.802263 0.000000 16 H 5.603046 4.912576 2.641734 3.722833 2.443201 17 O 6.634841 5.802423 3.605655 4.288480 3.239743 18 S 5.930023 5.305460 3.699152 4.178770 3.716541 19 O 5.742704 5.092230 4.056332 4.178271 4.237407 16 17 18 19 16 H 0.000000 17 O 3.177320 0.000000 18 S 3.843696 1.407334 0.000000 19 O 4.938775 2.624185 1.406253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3457439 0.5851640 0.5244778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3441705348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000115 0.000103 -0.000001 Rot= 1.000000 -0.000013 -0.000037 0.000003 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) = -0.139422561627E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273650 0.000291055 -0.000469826 2 6 0.000158927 0.000122573 0.001646299 3 6 0.000100679 0.000410094 -0.002158313 4 6 -0.000120191 -0.000519902 0.000284958 5 6 -0.000146702 0.000231150 -0.000203484 6 6 0.000188750 -0.000234157 -0.000147144 7 1 -0.000043430 -0.000024120 -0.000084111 8 1 0.000045748 0.000103252 0.000033914 9 1 -0.000010164 0.000002233 0.000028450 10 6 -0.000638213 -0.000578976 -0.001677755 11 1 0.000304094 0.000817265 0.001615943 12 1 0.000093653 -0.000238602 0.000081677 13 6 0.000136750 -0.000219863 -0.000297295 14 1 -0.000181071 -0.000606734 0.000247341 15 1 -0.000015164 0.000220064 0.000974118 16 1 -0.000023384 0.000187738 0.000237612 17 8 0.000085202 0.000044878 0.000072952 18 16 -0.000205980 0.000130570 -0.000119871 19 8 -0.000003154 -0.000138517 -0.000065464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158313 RMS 0.000552617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt199 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28570 NET REACTION COORDINATE UP TO THIS POINT = 42.74426 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073912 -0.152678 2.472627 2 6 0 1.482044 0.654231 1.309488 3 6 0 1.388546 0.009454 -0.029012 4 6 0 1.048551 -1.425167 -0.058012 5 6 0 0.736513 -2.110165 1.058075 6 6 0 0.727717 -1.449358 2.358863 7 1 0 1.077767 0.353202 3.438581 8 1 0 0.481714 -3.168612 1.032298 9 1 0 0.437814 -2.046413 3.222153 10 6 0 1.923059 1.911966 1.477861 11 1 0 1.998270 2.393028 2.445851 12 1 0 2.244794 2.548565 0.666809 13 6 0 1.589749 0.679721 -1.175314 14 1 0 1.835882 1.730426 -1.220102 15 1 0 1.528648 0.217376 -2.149139 16 1 0 1.050178 -1.902221 -1.040393 17 8 0 -1.592630 -0.680197 -2.215619 18 16 0 -2.095188 0.235854 -1.272891 19 8 0 -2.370632 1.612797 -1.205724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473284 0.000000 3 C 2.526554 1.488644 0.000000 4 C 2.832667 2.526236 1.474644 0.000000 5 C 2.438555 2.874180 2.469755 1.346194 0.000000 6 C 1.346912 2.468863 2.875200 2.438197 1.459039 7 H 1.090411 2.187943 3.498420 3.922959 3.442592 8 H 3.394275 3.961265 3.471142 2.132998 1.088989 9 H 2.133692 3.470184 3.962392 3.393880 2.185525 10 C 2.444046 1.343406 2.485140 3.776258 4.214457 11 H 2.708463 2.140379 3.489718 4.663680 4.878186 12 H 3.453788 2.140870 2.768468 4.212708 4.912409 13 C 3.777095 2.487266 1.343037 2.443729 3.674166 14 H 4.214608 2.771682 2.140222 3.453710 4.598787 15 H 4.658803 3.486419 2.134901 2.702084 4.041181 16 H 3.924636 3.499128 2.189037 1.092088 2.131946 17 O 5.419259 4.864226 3.760888 3.490857 4.264596 18 S 4.921692 4.431738 3.706061 3.757394 4.353818 19 O 5.339667 4.699814 4.252855 4.715642 5.351595 6 7 8 9 10 6 C 0.000000 7 H 2.130152 0.000000 8 H 2.185435 4.306814 0.000000 9 H 1.088939 2.492897 2.461040 0.000000 10 C 3.674711 2.643612 5.299837 4.573540 0.000000 11 H 4.047938 2.448209 5.935479 4.769308 1.083550 12 H 4.598691 3.723478 5.994009 5.559566 1.080082 13 C 4.215030 4.653683 4.572850 5.300610 2.944293 14 H 4.914066 4.916788 5.559465 5.996060 2.705469 15 H 4.872533 5.607527 4.762618 5.930045 4.022726 16 H 3.444417 5.014868 2.494584 4.308721 4.653122 17 O 5.186666 6.337895 4.587383 5.963103 5.720242 18 S 4.898813 5.681494 4.852289 5.641830 5.149980 19 O 5.628751 5.920102 6.000541 6.394003 5.072171 11 12 13 14 15 11 H 0.000000 12 H 1.802763 0.000000 13 C 4.026803 2.704640 0.000000 14 H 3.728890 2.096901 1.080078 0.000000 15 H 5.105677 3.725168 1.079737 1.801894 0.000000 16 H 5.612658 4.914381 2.641167 3.720988 2.439455 17 O 6.638416 5.784385 3.613744 4.307766 3.248451 18 S 5.936230 5.286445 3.712855 4.205929 3.728316 19 O 5.747179 5.067958 4.068928 4.208183 4.247542 16 17 18 19 16 H 0.000000 17 O 3.139894 0.000000 18 S 3.810347 1.407284 0.000000 19 O 4.907609 2.623546 1.405828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3466002 0.5847418 0.5236646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3098159466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000103 0.000062 0.000229 Rot= 1.000000 -0.000017 -0.000052 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) = -0.139561789783E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338627 -0.000145850 0.000121771 2 6 -0.000343708 0.000289601 -0.000856478 3 6 0.000140934 -0.000714820 0.001493124 4 6 -0.000154873 0.000944752 -0.000755313 5 6 -0.000284779 0.000034080 0.000724935 6 6 0.000331709 -0.000101742 -0.000251328 7 1 -0.000054561 0.000031537 -0.000197436 8 1 0.000079873 0.000070374 0.000078831 9 1 -0.000051005 -0.000003063 -0.000224395 10 6 0.000247082 0.000357701 0.001796079 11 1 -0.000295019 -0.000867179 -0.001663753 12 1 -0.000000032 0.000011527 -0.000007564 13 6 0.000408289 -0.000064646 0.000642304 14 1 -0.000160890 0.000184277 -0.000171797 15 1 -0.000165293 -0.000122621 -0.000804589 16 1 0.000086506 0.000051019 0.000185966 17 8 0.000125102 -0.000061790 0.000042749 18 16 -0.000137380 -0.000178371 -0.000141565 19 8 -0.000110582 0.000285214 -0.000011543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796079 RMS 0.000510479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt200 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28736 NET REACTION COORDINATE UP TO THIS POINT = 43.03162 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091126 -0.156821 2.475622 2 6 0 1.485070 0.654191 1.310110 3 6 0 1.392345 0.008132 -0.024763 4 6 0 1.033210 -1.419888 -0.059635 5 6 0 0.727439 -2.107277 1.058073 6 6 0 0.738558 -1.451556 2.360731 7 1 0 1.109506 0.345580 3.443118 8 1 0 0.462832 -3.163128 1.031314 9 1 0 0.456236 -2.051866 3.223987 10 6 0 1.912288 1.916966 1.480724 11 1 0 1.978107 2.395882 2.442604 12 1 0 2.220658 2.560026 0.668258 13 6 0 1.607062 0.674693 -1.171698 14 1 0 1.865990 1.723110 -1.218923 15 1 0 1.540681 0.214077 -2.149326 16 1 0 1.019356 -1.893459 -1.043364 17 8 0 -1.592369 -0.680299 -2.216946 18 16 0 -2.098820 0.235677 -1.276207 19 8 0 -2.376284 1.612620 -1.208812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473550 0.000000 3 C 2.523859 1.485892 0.000000 4 C 2.833059 2.526298 1.472900 0.000000 5 C 2.438441 2.874584 2.467710 1.347320 0.000000 6 C 1.346790 2.468857 2.872056 2.438441 1.458427 7 H 1.090318 2.187695 3.495721 3.923261 3.442517 8 H 3.393915 3.961644 3.469320 2.134101 1.088831 9 H 2.134088 3.470471 3.959075 3.393298 2.183531 10 C 2.442277 1.343958 2.486057 3.778899 4.216282 11 H 2.702613 2.135209 3.483155 4.659843 4.874376 12 H 3.453066 2.141324 2.771018 4.216584 4.915829 13 C 3.776314 2.484889 1.343826 2.439930 3.672189 14 H 4.217134 2.771948 2.142781 3.451943 4.599226 15 H 4.661524 3.487763 2.139669 2.700773 4.041962 16 H 3.924835 3.499465 2.189228 1.091872 2.132363 17 O 5.430964 4.867404 3.766712 3.477736 4.259523 18 S 4.940245 4.439420 3.715659 3.745738 4.350407 19 O 5.359935 4.708886 4.263674 4.705461 5.348785 6 7 8 9 10 6 C 0.000000 7 H 2.130461 0.000000 8 H 2.184685 4.306509 0.000000 9 H 1.088710 2.494500 2.458203 0.000000 10 C 3.674098 2.639072 5.301909 4.572820 0.000000 11 H 4.043015 2.441154 5.932149 4.765408 1.076525 12 H 4.599334 3.719983 5.998021 5.560079 1.081073 13 C 4.213465 4.653214 4.570711 5.299111 2.944783 14 H 4.915642 4.919805 5.559473 5.998109 2.706994 15 H 4.874254 5.610582 4.762745 5.931527 4.026808 16 H 3.444124 5.014972 2.495209 4.307260 4.657004 17 O 5.194534 6.355224 4.575969 5.973419 5.718494 18 S 4.911699 5.707666 4.841342 5.657996 5.149406 19 O 5.642079 5.949501 5.990536 6.411032 5.071300 11 12 13 14 15 11 H 0.000000 12 H 1.798354 0.000000 13 C 4.020367 2.704888 0.000000 14 H 3.724510 2.094677 1.080950 0.000000 15 H 5.102689 3.728891 1.082742 1.802403 0.000000 16 H 5.609780 4.919991 2.637664 3.718492 2.436522 17 O 6.627413 5.776096 3.628347 4.328125 3.258908 18 S 5.925991 5.276498 3.733258 4.235027 3.742829 19 O 5.736468 5.054982 4.092448 4.243725 4.264166 16 17 18 19 16 H 0.000000 17 O 3.109688 0.000000 18 S 3.782917 1.407300 0.000000 19 O 4.883681 2.624563 1.406236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3474002 0.5833243 0.5224280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2531543714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000023 0.000056 0.000022 Rot= 1.000000 -0.000008 -0.000029 0.000014 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) = -0.139732550561E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237422 -0.000054857 0.000144502 2 6 0.000172942 0.000556607 0.000865306 3 6 0.000071659 0.000543746 -0.001523527 4 6 -0.000233458 -0.000873188 0.000968013 5 6 -0.000156925 0.000432412 -0.000564366 6 6 0.000249730 -0.000209000 -0.000051513 7 1 -0.000087863 -0.000044387 -0.000105870 8 1 0.000026635 0.000045940 -0.000013467 9 1 -0.000003239 0.000036740 0.000039135 10 6 -0.000675176 -0.000851549 -0.001813587 11 1 0.000301688 0.000671060 0.001439048 12 1 0.000092912 -0.000287576 0.000212941 13 6 0.000126167 0.000025353 -0.000463980 14 1 -0.000110214 -0.000347812 0.000098964 15 1 0.000039495 0.000206968 0.000792418 16 1 0.000055554 0.000098829 0.000076473 17 8 0.000120081 0.000035045 0.000081514 18 16 -0.000238400 0.000229150 -0.000096863 19 8 0.000010990 -0.000213479 -0.000085140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813587 RMS 0.000507643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt201 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28458 NET REACTION COORDINATE UP TO THIS POINT = 43.31620 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109037 -0.163252 2.480105 2 6 0 1.485651 0.653560 1.312064 3 6 0 1.390580 0.009715 -0.026028 4 6 0 1.017830 -1.416711 -0.058285 5 6 0 0.717546 -2.105459 1.058369 6 6 0 0.750989 -1.456487 2.364777 7 1 0 1.142583 0.334032 3.449634 8 1 0 0.441551 -3.158577 1.028957 9 1 0 0.480703 -2.059109 3.230571 10 6 0 1.896267 1.921765 1.478304 11 1 0 1.969729 2.401828 2.446215 12 1 0 2.190883 2.568994 0.665811 13 6 0 1.619664 0.673486 -1.171270 14 1 0 1.894048 1.717407 -1.216126 15 1 0 1.553047 0.212562 -2.145619 16 1 0 0.986697 -1.884917 -1.044686 17 8 0 -1.589136 -0.680416 -2.215810 18 16 0 -2.100872 0.236138 -1.278541 19 8 0 -2.376138 1.613057 -1.213015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474225 0.000000 3 C 2.527822 1.487974 0.000000 4 C 2.832472 2.526407 1.474677 0.000000 5 C 2.438600 2.875158 2.470396 1.345905 0.000000 6 C 1.346832 2.469865 2.876590 2.438035 1.459104 7 H 1.090139 2.188379 3.499559 3.922519 3.442371 8 H 3.394605 3.962662 3.471560 2.132673 1.089081 9 H 2.133607 3.471191 3.964007 3.393782 2.185567 10 C 2.443488 1.343348 2.484888 3.778647 4.217139 11 H 2.705840 2.139409 3.488496 4.664747 4.879520 12 H 3.453580 2.140999 2.769302 4.217370 4.916842 13 C 3.780662 2.487027 1.343373 2.443330 3.675275 14 H 4.220810 2.773139 2.141500 3.454134 4.601281 15 H 4.662156 3.486344 2.135464 2.701472 4.041884 16 H 3.924697 3.499584 2.188702 1.092325 2.131648 17 O 5.440516 4.866180 3.761666 3.463136 4.251091 18 S 4.958875 4.443942 3.716220 3.734599 4.345998 19 O 5.379671 4.712757 4.262372 4.693817 5.343916 6 7 8 9 10 6 C 0.000000 7 H 2.129840 0.000000 8 H 2.185699 4.306906 0.000000 9 H 1.088948 2.492628 2.461192 0.000000 10 C 3.675606 2.641038 5.303583 4.574016 0.000000 11 H 4.047042 2.442704 5.938186 4.767848 1.082917 12 H 4.600464 3.720707 5.999759 5.560759 1.079744 13 C 4.218413 4.657853 4.573145 5.304763 2.941930 14 H 4.919659 4.924199 5.561058 6.002726 2.702169 15 H 4.875725 5.611604 4.762136 5.934124 4.021441 16 H 3.444350 5.014673 2.493871 4.308619 4.656567 17 O 5.201946 6.370922 4.559987 5.987328 5.706650 18 S 4.926647 5.734564 4.828307 5.680209 5.139908 19 O 5.656998 5.979766 5.977818 6.433646 5.058848 11 12 13 14 15 11 H 0.000000 12 H 1.801858 0.000000 13 C 4.024415 2.700761 0.000000 14 H 3.726513 2.086863 1.080310 0.000000 15 H 5.104062 3.723405 1.079928 1.801332 0.000000 16 H 5.615062 4.920689 2.638578 3.718791 2.435615 17 O 6.625725 5.757686 3.636002 4.345283 3.267361 18 S 5.927378 5.257555 3.747689 4.261154 3.755463 19 O 5.735738 5.030059 4.104994 4.271462 4.274300 16 17 18 19 16 H 0.000000 17 O 3.075267 0.000000 18 S 3.753218 1.407273 0.000000 19 O 4.855185 2.623927 1.405693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3481465 0.5828233 0.5216318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2114287489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000056 0.000028 0.000191 Rot= 1.000000 -0.000022 -0.000046 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) = -0.139867908361E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335198 0.000112110 -0.000524546 2 6 -0.000364621 -0.000090846 -0.000111235 3 6 -0.000040458 -0.000662009 0.001003404 4 6 -0.000072117 0.001135036 -0.001123107 5 6 -0.000297520 -0.000068211 0.001073147 6 6 0.000274727 -0.000163568 -0.000362566 7 1 -0.000011566 0.000081402 -0.000098547 8 1 0.000079788 0.000107160 0.000111062 9 1 -0.000003745 -0.000015759 -0.000220340 10 6 0.000217881 0.000358179 0.001745526 11 1 -0.000189293 -0.000686201 -0.001361500 12 1 0.000017905 0.000093563 -0.000171193 13 6 0.000203711 -0.000123663 0.000640985 14 1 -0.000137152 0.000029576 -0.000020311 15 1 -0.000058586 -0.000169740 -0.000673099 16 1 0.000148941 0.000005934 0.000189441 17 8 0.000148787 -0.000049219 0.000073060 18 16 -0.000134587 -0.000211076 -0.000142121 19 8 -0.000117293 0.000317333 -0.000028059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745526 RMS 0.000477746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt202 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28739 NET REACTION COORDINATE UP TO THIS POINT = 43.60358 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126645 -0.167346 2.482465 2 6 0 1.488923 0.653500 1.314279 3 6 0 1.392246 0.008842 -0.021891 4 6 0 1.001076 -1.410794 -0.060227 5 6 0 0.708599 -2.102334 1.058630 6 6 0 0.763267 -1.458969 2.366459 7 1 0 1.176105 0.325472 3.454393 8 1 0 0.423072 -3.152616 1.028880 9 1 0 0.503224 -2.065411 3.232740 10 6 0 1.887858 1.925980 1.481977 11 1 0 1.956398 2.404648 2.444671 12 1 0 2.168169 2.578369 0.666165 13 6 0 1.634464 0.668944 -1.166988 14 1 0 1.922794 1.709493 -1.211025 15 1 0 1.563397 0.209917 -2.144015 16 1 0 0.953775 -1.875115 -1.047682 17 8 0 -1.587005 -0.680815 -2.216104 18 16 0 -2.105070 0.235885 -1.282428 19 8 0 -2.382000 1.612897 -1.218049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472987 0.000000 3 C 2.524556 1.486701 0.000000 4 C 2.833233 2.527562 1.473041 0.000000 5 C 2.438492 2.875566 2.468190 1.347446 0.000000 6 C 1.346770 2.469045 2.873030 2.438786 1.458535 7 H 1.090853 2.187588 3.497358 3.924003 3.442744 8 H 3.394077 3.962828 3.469615 2.134053 1.088808 9 H 2.134061 3.470529 3.960493 3.394114 2.184101 10 C 2.441811 1.344053 2.486497 3.781380 4.218672 11 H 2.702790 2.136080 3.484549 4.663126 4.877602 12 H 3.452922 2.141623 2.770910 4.219380 4.918674 13 C 3.778329 2.485580 1.343746 2.439551 3.672953 14 H 4.218797 2.771376 2.141900 3.451100 4.599525 15 H 4.662338 3.487421 2.138489 2.699089 4.041549 16 H 3.925340 3.501305 2.189474 1.092199 2.132672 17 O 5.450146 4.868812 3.763792 3.446569 4.244337 18 S 4.978051 4.453546 3.724476 3.722025 4.343334 19 O 5.401265 4.724107 4.271852 4.682784 5.342098 6 7 8 9 10 6 C 0.000000 7 H 2.130321 0.000000 8 H 2.184786 4.306654 0.000000 9 H 1.088961 2.493637 2.458747 0.000000 10 C 3.674901 2.637924 5.305001 4.573138 0.000000 11 H 4.044406 2.439542 5.936222 4.765942 1.077311 12 H 4.600527 3.719401 6.001759 5.560939 1.081542 13 C 4.215715 4.656739 4.570954 5.302265 2.943020 14 H 4.917525 4.923330 5.559356 6.001011 2.701916 15 H 4.875425 5.612977 4.761746 5.933850 4.024670 16 H 3.444681 5.016043 2.495147 4.308273 4.660473 17 O 5.208569 6.387638 4.547541 5.998005 5.704898 18 S 4.941080 5.762951 4.818255 5.699640 5.142162 19 O 5.672546 6.012428 5.968855 6.454765 5.061606 11 12 13 14 15 11 H 0.000000 12 H 1.799474 0.000000 13 C 4.019999 2.700221 0.000000 14 H 3.721355 2.083026 1.080655 0.000000 15 H 5.101699 3.724571 1.081822 1.802322 0.000000 16 H 5.614103 4.923976 2.636249 3.716866 2.433298 17 O 6.618051 5.747268 3.646965 4.363765 3.274695 18 S 5.923708 5.248316 3.766295 4.289558 3.768375 19 O 5.732721 5.018610 4.126213 4.305884 4.288581 16 17 18 19 16 H 0.000000 17 O 3.040909 0.000000 18 S 3.723971 1.407296 0.000000 19 O 4.829353 2.624737 1.406057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3500056 0.5813386 0.5202415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.1652987166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000074 0.000034 0.000109 Rot= 1.000000 -0.000012 -0.000048 0.000025 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) = -0.140033249241E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294906 -0.000120491 0.000580850 2 6 0.000181627 0.000589039 0.000208578 3 6 -0.000046433 0.000481362 -0.000886099 4 6 -0.000290815 -0.000807332 0.001129295 5 6 -0.000106468 0.000575961 -0.000570939 6 6 0.000191619 -0.000324434 -0.000155506 7 1 -0.000115503 -0.000113943 -0.000305270 8 1 0.000029263 0.000041132 -0.000002628 9 1 0.000008607 0.000079418 -0.000100298 10 6 -0.000556661 -0.000671410 -0.001636492 11 1 0.000265730 0.000475426 0.001044322 12 1 0.000023568 -0.000393598 0.000416168 13 6 0.000118720 0.000088169 -0.000118961 14 1 -0.000078487 -0.000165167 -0.000012630 15 1 0.000064887 0.000090091 0.000337613 16 1 0.000106742 0.000114183 0.000161678 17 8 0.000146150 0.000021273 0.000105722 18 16 -0.000222935 0.000158546 -0.000109174 19 8 -0.000014516 -0.000118225 -0.000086228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636492 RMS 0.000427340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt203 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28568 NET REACTION COORDINATE UP TO THIS POINT = 43.88926 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144770 -0.173842 2.486610 2 6 0 1.489089 0.652942 1.315294 3 6 0 1.391787 0.010026 -0.022448 4 6 0 0.987046 -1.407221 -0.058172 5 6 0 0.699656 -2.100225 1.059273 6 6 0 0.775763 -1.463953 2.369636 7 1 0 1.207898 0.314487 3.458646 8 1 0 0.403238 -3.147648 1.027561 9 1 0 0.526498 -2.073090 3.236847 10 6 0 1.871050 1.930331 1.480137 11 1 0 1.944878 2.409254 2.447742 12 1 0 2.138913 2.586655 0.666204 13 6 0 1.649051 0.666197 -1.166191 14 1 0 1.952181 1.702348 -1.209851 15 1 0 1.577481 0.206776 -2.141726 16 1 0 0.924759 -1.866209 -1.047144 17 8 0 -1.584195 -0.680874 -2.214337 18 16 0 -2.108111 0.236814 -1.284983 19 8 0 -2.383145 1.613913 -1.222677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474486 0.000000 3 C 2.527884 1.487401 0.000000 4 C 2.832316 2.526406 1.474341 0.000000 5 C 2.438518 2.875531 2.470289 1.345931 0.000000 6 C 1.346936 2.470166 2.876485 2.437644 1.458658 7 H 1.089635 2.188053 3.499218 3.921869 3.441821 8 H 3.394439 3.963124 3.471406 2.132776 1.089020 9 H 2.133602 3.471340 3.963724 3.393028 2.184617 10 C 2.442952 1.343424 2.484960 3.779829 4.218373 11 H 2.704453 2.138881 3.487699 4.665032 4.879941 12 H 3.452904 2.140756 2.769739 4.219308 4.918618 13 C 3.781920 2.486671 1.343462 2.442338 3.675204 14 H 4.223248 2.773457 2.141943 3.453587 4.601880 15 H 4.664076 3.486813 2.136477 2.700889 4.042181 16 H 3.924275 3.499387 2.188236 1.092070 2.131297 17 O 5.459234 4.866460 3.760078 3.433352 4.236396 18 S 4.997478 4.458077 3.727562 3.713207 4.340604 19 O 5.422275 4.728525 4.273536 4.673489 5.339080 6 7 8 9 10 6 C 0.000000 7 H 2.129679 0.000000 8 H 2.185124 4.306277 0.000000 9 H 1.088686 2.492794 2.459840 0.000000 10 C 3.675871 2.639171 5.305202 4.573973 0.000000 11 H 4.046562 2.439900 5.939084 4.767168 1.082163 12 H 4.600792 3.718504 6.002115 5.560694 1.079351 13 C 4.219270 4.659123 4.572746 5.305710 2.941151 14 H 4.921600 4.926965 5.561267 6.004967 2.700851 15 H 4.877138 5.613587 4.761869 5.935605 4.021780 16 H 3.443602 5.013756 2.493686 4.307435 4.657933 17 O 5.214923 6.400723 4.532633 6.009051 5.692648 18 S 4.956368 5.788261 4.807215 5.720470 5.132993 19 O 5.688293 6.041430 5.958184 6.476679 5.050099 11 12 13 14 15 11 H 0.000000 12 H 1.800833 0.000000 13 C 4.023217 2.699222 0.000000 14 H 3.725287 2.082415 1.080464 0.000000 15 H 5.103833 3.723372 1.080675 1.801534 0.000000 16 H 5.615555 4.923184 2.636637 3.717078 2.433398 17 O 6.613488 5.730252 3.656102 4.381174 3.284721 18 S 5.922791 5.231262 3.783483 4.317338 3.783980 19 O 5.730299 4.996309 4.142458 4.336246 4.302470 16 17 18 19 16 H 0.000000 17 O 3.010350 0.000000 18 S 3.698321 1.407244 0.000000 19 O 4.804611 2.624453 1.405677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3507393 0.5805594 0.5193529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.1208359081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000089 -0.000017 0.000157 Rot= 1.000000 -0.000022 -0.000034 0.000012 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) = -0.140184064102E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143775 0.000020836 -0.000885158 2 6 -0.000162183 -0.000170639 0.000352436 3 6 -0.000156437 -0.000488760 0.000568149 4 6 -0.000003627 0.000934024 -0.000922965 5 6 -0.000263836 -0.000143749 0.000872205 6 6 0.000268378 0.000093727 -0.000191297 7 1 0.000040039 0.000143540 0.000133099 8 1 0.000068229 0.000065970 0.000064672 9 1 -0.000005718 -0.000058603 -0.000050926 10 6 0.000169288 0.000138051 0.001526248 11 1 -0.000138260 -0.000525983 -0.001018509 12 1 0.000015760 0.000236901 -0.000348217 13 6 0.000090059 -0.000069460 0.000261202 14 1 -0.000129705 -0.000066684 0.000030355 15 1 0.000036809 -0.000090101 -0.000276737 16 1 0.000110522 -0.000085563 -0.000029112 17 8 0.000175181 -0.000041117 0.000089704 18 16 -0.000161461 -0.000118720 -0.000118336 19 8 -0.000096813 0.000226329 -0.000056814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526248 RMS 0.000387941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt204 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28868 NET REACTION COORDINATE UP TO THIS POINT = 44.17795 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163247 -0.178427 2.489179 2 6 0 1.493075 0.652533 1.318649 3 6 0 1.390482 0.010063 -0.018833 4 6 0 0.968848 -1.401016 -0.059695 5 6 0 0.690475 -2.097051 1.059866 6 6 0 0.789641 -1.466927 2.372194 7 1 0 1.244136 0.304908 3.464579 8 1 0 0.384753 -3.141609 1.027392 9 1 0 0.553024 -2.080409 3.240719 10 6 0 1.865303 1.933125 1.484120 11 1 0 1.938495 2.409862 2.448049 12 1 0 2.117050 2.595091 0.665867 13 6 0 1.658654 0.663614 -1.161750 14 1 0 1.974815 1.696090 -1.203265 15 1 0 1.583941 0.206337 -2.138255 16 1 0 0.889001 -1.855574 -1.050573 17 8 0 -1.579284 -0.681678 -2.213327 18 16 0 -2.112548 0.236564 -1.289592 19 8 0 -2.388415 1.613839 -1.230195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472895 0.000000 3 C 2.525329 1.487330 0.000000 4 C 2.833597 2.528183 1.473292 0.000000 5 C 2.438763 2.875995 2.468507 1.347358 0.000000 6 C 1.346662 2.469187 2.873937 2.439373 1.459142 7 H 1.091587 2.188111 3.498930 3.925108 3.443631 8 H 3.394602 3.963423 3.469743 2.133680 1.088863 9 H 2.134179 3.470882 3.961829 3.395176 2.185244 10 C 2.441655 1.343819 2.486461 3.781996 4.219304 11 H 2.702210 2.135918 3.484947 4.663881 4.878203 12 H 3.453492 2.142195 2.771116 4.220625 4.920015 13 C 3.779384 2.485945 1.343617 2.439888 3.673448 14 H 4.219786 2.771486 2.141731 3.451345 4.599913 15 H 4.662421 3.486766 2.137265 2.698580 4.041269 16 H 3.926560 3.502673 2.190108 1.093086 2.133466 17 O 5.467019 4.867686 3.756837 3.412998 4.227160 18 S 5.018183 4.469504 3.733276 3.699907 4.338508 19 O 5.446124 4.742013 4.280136 4.661613 5.338038 6 7 8 9 10 6 C 0.000000 7 H 2.130556 0.000000 8 H 2.185632 4.307772 0.000000 9 H 1.089351 2.493489 2.460341 0.000000 10 C 3.675062 2.638022 5.305992 4.573421 0.000000 11 H 4.044145 2.438503 5.937273 4.765542 1.077866 12 H 4.601473 3.720175 6.003439 5.562045 1.082179 13 C 4.217007 4.658693 4.571093 5.304132 2.941936 14 H 4.918660 4.925245 5.559447 6.002701 2.700039 15 H 4.875948 5.613994 4.761105 5.935096 4.022755 16 H 3.446194 5.018008 2.495213 4.310292 4.661767 17 O 5.220673 6.417450 4.517850 6.020781 5.689771 18 S 4.973254 5.820149 4.797602 5.744333 5.137615 19 O 5.706870 6.078621 5.949912 6.502970 5.056043 11 12 13 14 15 11 H 0.000000 12 H 1.800656 0.000000 13 C 4.019744 2.698317 0.000000 14 H 3.720602 2.078963 1.080596 0.000000 15 H 5.100531 3.722022 1.080854 1.801764 0.000000 16 H 5.615669 4.925717 2.636482 3.717072 2.432586 17 O 6.607633 5.717505 3.660584 4.393817 3.286366 18 S 5.924873 5.222640 3.797457 4.340991 3.792779 19 O 5.734569 4.985692 4.157689 4.364088 4.311061 16 17 18 19 16 H 0.000000 17 O 2.970263 0.000000 18 S 3.666534 1.407418 0.000000 19 O 4.776039 2.625003 1.405886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3539659 0.5791055 0.5178062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0829570382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000088 0.000032 0.000188 Rot= 1.000000 -0.000028 -0.000073 0.000025 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) = -0.140321753133E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440092 -0.000003406 0.000872593 2 6 0.000011493 0.000274371 -0.000236910 3 6 -0.000079429 0.000345199 -0.000311111 4 6 -0.000284783 -0.000650629 0.000842855 5 6 -0.000004685 0.000670335 -0.000214165 6 6 0.000032961 -0.000616049 -0.000458651 7 1 -0.000147912 -0.000242888 -0.000631725 8 1 0.000036428 0.000088620 0.000078249 9 1 0.000017851 0.000168594 -0.000328325 10 6 -0.000372468 -0.000187307 -0.001483351 11 1 0.000252686 0.000424542 0.000761399 12 1 -0.000058526 -0.000598143 0.000681100 13 6 0.000168850 0.000198190 0.000173672 14 1 -0.000082574 -0.000118096 -0.000015087 15 1 0.000015789 -0.000067824 -0.000140727 16 1 0.000129996 0.000245785 0.000490565 17 8 0.000125208 0.000084199 0.000205008 18 16 -0.000163555 0.000013842 -0.000193897 19 8 -0.000037423 -0.000029335 -0.000091491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483351 RMS 0.000394397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt205 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28956 NET REACTION COORDINATE UP TO THIS POINT = 44.46750 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180590 -0.184715 2.491968 2 6 0 1.492749 0.652093 1.318952 3 6 0 1.391806 0.010774 -0.018660 4 6 0 0.956572 -1.397029 -0.057449 5 6 0 0.683017 -2.094716 1.060786 6 6 0 0.800905 -1.471742 2.373300 7 1 0 1.273146 0.294274 3.465548 8 1 0 0.367126 -3.136254 1.027968 9 1 0 0.573252 -2.087757 3.240982 10 6 0 1.847676 1.937617 1.483290 11 1 0 1.924322 2.415210 2.450639 12 1 0 2.088411 2.602241 0.668330 13 6 0 1.676530 0.658834 -1.160866 14 1 0 2.008071 1.686323 -1.202172 15 1 0 1.601035 0.200410 -2.137653 16 1 0 0.864309 -1.846337 -1.047859 17 8 0 -1.577247 -0.681756 -2.210378 18 16 0 -2.116494 0.237889 -1.291879 19 8 0 -2.391068 1.615284 -1.234979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474333 0.000000 3 C 2.527070 1.486838 0.000000 4 C 2.831857 2.526038 1.474056 0.000000 5 C 2.438025 2.875287 2.469955 1.346124 0.000000 6 C 1.347100 2.470014 2.875499 2.436874 1.457631 7 H 1.088970 2.187266 3.497737 3.920744 3.440699 8 H 3.393612 3.962736 3.471194 2.133186 1.088883 9 H 2.133413 3.470800 3.962213 3.391708 2.182968 10 C 2.442689 1.343708 2.485235 3.779921 4.218370 11 H 2.704525 2.139053 3.487452 4.664784 4.879750 12 H 3.452090 2.140374 2.770003 4.219239 4.918391 13 C 3.781630 2.486628 1.343757 2.441811 3.674894 14 H 4.222817 2.773312 2.141949 3.452984 4.601413 15 H 4.664599 3.487673 2.137725 2.700813 4.042323 16 H 3.923187 3.498413 2.187777 1.091469 2.130949 17 O 5.474009 4.864176 3.754797 3.401023 4.219688 18 S 5.036552 4.473773 3.739096 3.693306 4.337435 19 O 5.466889 4.747035 4.285326 4.654815 5.337100 6 7 8 9 10 6 C 0.000000 7 H 2.129514 0.000000 8 H 2.183732 4.304788 0.000000 9 H 1.088197 2.492861 2.457491 0.000000 10 C 3.675809 2.638183 5.305046 4.573541 0.000000 11 H 4.046781 2.439762 5.938653 4.767257 1.081543 12 H 4.600210 3.716961 6.001875 5.559706 1.078814 13 C 4.218578 4.658254 4.572552 5.304455 2.942131 14 H 4.920836 4.926005 5.560888 6.003666 2.701959 15 H 4.876986 5.613571 4.762039 5.934792 4.023672 16 H 3.442191 5.012007 2.494020 4.305480 4.657471 17 O 5.223964 6.426004 4.504668 6.026509 5.677534 18 S 4.986742 5.841743 4.789040 5.761093 5.128867 19 O 5.721722 6.104629 5.941858 6.521804 5.045774 11 12 13 14 15 11 H 0.000000 12 H 1.799592 0.000000 13 C 4.023584 2.700451 0.000000 14 H 3.725765 2.084260 1.080444 0.000000 15 H 5.105122 3.725569 1.081649 1.802425 0.000000 16 H 5.614615 4.922762 2.635974 3.716408 2.433021 17 O 6.601308 5.701636 3.672291 4.413477 3.299239 18 S 5.922445 5.207092 3.818559 4.372418 3.812710 19 O 5.731165 4.966126 4.179192 4.399834 4.330539 16 17 18 19 16 H 0.000000 17 O 2.944298 0.000000 18 S 3.645371 1.407187 0.000000 19 O 4.755556 2.624901 1.405648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3542814 0.5781532 0.5169486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0445429645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000151 -0.000064 0.000123 Rot= 1.000000 -0.000014 -0.000015 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) = -0.140479966804E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086253 -0.000169581 -0.001040836 2 6 0.000102442 0.000185742 0.000640826 3 6 -0.000122721 -0.000248054 -0.000132796 4 6 0.000090977 0.000711405 -0.000494397 5 6 -0.000319278 -0.000279748 0.000186639 6 6 0.000402826 0.000565848 0.000310570 7 1 0.000097880 0.000230776 0.000450155 8 1 0.000057775 -0.000030035 -0.000054306 9 1 -0.000057337 -0.000158997 0.000243652 10 6 0.000088522 -0.000349966 0.001296509 11 1 -0.000146673 -0.000462052 -0.000732032 12 1 0.000020449 0.000421080 -0.000577882 13 6 -0.000016528 -0.000277620 0.000150926 14 1 -0.000140897 -0.000087784 -0.000002112 15 1 0.000083042 0.000087428 0.000226168 16 1 0.000010306 -0.000211434 -0.000394899 17 8 0.000212491 -0.000063913 0.000083128 18 16 -0.000195485 -0.000016680 -0.000079435 19 8 -0.000081538 0.000153584 -0.000079877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296509 RMS 0.000355613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt206 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28974 NET REACTION COORDINATE UP TO THIS POINT = 44.75724 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198955 -0.189656 2.494901 2 6 0 1.496707 0.651468 1.322576 3 6 0 1.387564 0.011689 -0.016186 4 6 0 0.937900 -1.390920 -0.058561 5 6 0 0.673264 -2.091609 1.060979 6 6 0 0.815558 -1.475047 2.376871 7 1 0 1.310382 0.284211 3.472520 8 1 0 0.348446 -3.130435 1.026323 9 1 0 0.601866 -2.096006 3.246541 10 6 0 1.843583 1.938965 1.486519 11 1 0 1.922801 2.413222 2.452052 12 1 0 2.066887 2.609943 0.666931 13 6 0 1.680803 0.658167 -1.156554 14 1 0 2.022759 1.682369 -1.196242 15 1 0 1.603251 0.202527 -2.132900 16 1 0 0.826904 -1.835326 -1.052089 17 8 0 -1.569359 -0.682994 -2.207697 18 16 0 -2.120349 0.237660 -1.296509 19 8 0 -2.394846 1.615374 -1.243920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473258 0.000000 3 C 2.526196 1.487788 0.000000 4 C 2.833964 2.528073 1.473535 0.000000 5 C 2.439244 2.875928 2.468677 1.346984 0.000000 6 C 1.346534 2.469325 2.874769 2.439954 1.460127 7 H 1.092110 2.189030 3.500184 3.925983 3.444702 8 H 3.395331 3.963465 3.469803 2.133153 1.088976 9 H 2.134397 3.471454 3.962964 3.396140 2.186733 10 C 2.442008 1.343447 2.486055 3.780961 4.218561 11 H 2.701992 2.135662 3.485117 4.663122 4.877492 12 H 3.454350 2.142569 2.771111 4.219936 4.919558 13 C 3.779431 2.485965 1.343266 2.440543 3.673398 14 H 4.219913 2.771991 2.141770 3.452005 4.599901 15 H 4.661952 3.486146 2.136216 2.699009 4.040890 16 H 3.927822 3.503115 2.190639 1.094036 2.134090 17 O 5.479176 4.862548 3.745491 3.377321 4.206875 18 S 5.057190 4.484856 3.741089 3.679359 4.334457 19 O 5.491113 4.760273 4.287863 4.642206 5.335502 6 7 8 9 10 6 C 0.000000 7 H 2.130794 0.000000 8 H 2.186890 4.309178 0.000000 9 H 1.089761 2.493691 2.462445 0.000000 10 C 3.674920 2.639453 5.305283 4.573897 0.000000 11 H 4.043547 2.439078 5.936618 4.765420 1.078633 12 H 4.601832 3.721916 6.002845 5.562970 1.082497 13 C 4.217149 4.658903 4.570955 5.304415 2.941560 14 H 4.918714 4.925410 5.559334 6.002780 2.700954 15 H 4.875731 5.613659 4.760658 5.935015 4.021588 16 H 3.447854 5.019788 2.495200 4.312402 4.660841 17 O 5.228140 6.441526 4.486293 6.038173 5.671867 18 S 5.004662 5.875008 4.778552 5.787552 5.133463 19 O 5.741736 6.143738 5.933157 6.551249 5.052158 11 12 13 14 15 11 H 0.000000 12 H 1.801698 0.000000 13 C 4.020052 2.698813 0.000000 14 H 3.722121 2.081768 1.080509 0.000000 15 H 5.100104 3.721514 1.080219 1.800901 0.000000 16 H 5.615172 4.924734 2.637719 3.718202 2.433868 17 O 6.595074 5.685878 3.669764 4.418291 3.294722 18 S 5.927212 5.197670 3.826901 4.388916 3.816540 19 O 5.739238 4.954552 4.187457 4.418371 4.332574 16 17 18 19 16 H 0.000000 17 O 2.899203 0.000000 18 S 3.611553 1.407643 0.000000 19 O 4.724807 2.625412 1.405777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3585608 0.5770522 0.5155437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0273226953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000025 0.000035 0.000204 Rot= 1.000000 -0.000045 -0.000094 0.000017 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) = -0.140602996705E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595004 0.000190210 0.000852790 2 6 -0.000222583 -0.000167273 -0.000380836 3 6 0.000009349 0.000049181 0.000408855 4 6 -0.000332735 -0.000377843 0.000196280 5 6 0.000117182 0.000664794 0.000580712 6 6 -0.000164659 -0.000975678 -0.000911223 7 1 -0.000176115 -0.000320871 -0.000910847 8 1 0.000059608 0.000170054 0.000185792 9 1 0.000019224 0.000274943 -0.000584554 10 6 -0.000198387 0.000354386 -0.001085501 11 1 0.000210562 0.000347405 0.000401515 12 1 -0.000094026 -0.000730400 0.000834047 13 6 0.000186922 0.000353228 0.000097799 14 1 -0.000071681 -0.000075416 0.000047739 15 1 -0.000046551 -0.000202558 -0.000473176 16 1 0.000171738 0.000373123 0.000814027 17 8 0.000061356 0.000214250 0.000360437 18 16 -0.000079460 -0.000139641 -0.000328036 19 8 -0.000044748 -0.000001895 -0.000105818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085501 RMS 0.000426466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt207 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29096 NET REACTION COORDINATE UP TO THIS POINT = 45.04821 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216745 -0.195786 2.496726 2 6 0 1.497324 0.651012 1.323419 3 6 0 1.389237 0.012174 -0.014590 4 6 0 0.924921 -1.385967 -0.056773 5 6 0 0.666670 -2.088943 1.062418 6 6 0 0.826484 -1.479602 2.376481 7 1 0 1.340339 0.273312 3.471929 8 1 0 0.332053 -3.124449 1.028653 9 1 0 0.621447 -2.103100 3.244254 10 6 0 1.828347 1.943034 1.487516 11 1 0 1.910306 2.418269 2.454368 12 1 0 2.040446 2.615829 0.671008 13 6 0 1.697883 0.653086 -1.154890 14 1 0 2.055874 1.671830 -1.192474 15 1 0 1.618241 0.196508 -2.132559 16 1 0 0.801315 -1.824597 -1.048812 17 8 0 -1.566682 -0.683363 -2.203669 18 16 0 -2.125162 0.238914 -1.299407 19 8 0 -2.398917 1.616708 -1.250312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473921 0.000000 3 C 2.525809 1.486628 0.000000 4 C 2.832322 2.526234 1.473827 0.000000 5 C 2.438005 2.874971 2.469158 1.346646 0.000000 6 C 1.347200 2.469511 2.873902 2.437044 1.457258 7 H 1.089197 2.187099 3.496627 3.921418 3.440905 8 H 3.393373 3.962177 3.470504 2.133532 1.088752 9 H 2.133313 3.470145 3.960297 3.391630 2.182351 10 C 2.442767 1.343810 2.485430 3.779319 4.217468 11 H 2.704830 2.138411 3.486626 4.663585 4.878434 12 H 3.452087 2.140356 2.770043 4.217633 4.916842 13 C 3.779733 2.486412 1.343992 2.441530 3.674041 14 H 4.219280 2.771960 2.141559 3.452390 4.599765 15 H 4.663193 3.487832 2.138273 2.700705 4.041862 16 H 3.923831 3.498649 2.188377 1.091703 2.131971 17 O 5.484424 4.858913 3.743434 3.363169 4.198910 18 S 5.076213 4.491263 3.748755 3.672518 4.334912 19 O 5.513478 4.768370 4.295538 4.635569 5.336515 6 7 8 9 10 6 C 0.000000 7 H 2.129968 0.000000 8 H 2.183259 4.304767 0.000000 9 H 1.088034 2.493186 2.456784 0.000000 10 C 3.675382 2.638943 5.303662 4.573176 0.000000 11 H 4.046497 2.441543 5.936772 4.767374 1.080449 12 H 4.599446 3.717888 5.999775 5.559086 1.079038 13 C 4.216430 4.656128 4.571993 5.301674 2.943348 14 H 4.917354 4.921839 5.559609 5.999353 2.703270 15 H 4.875210 5.611899 4.761963 5.932277 4.024853 16 H 3.442715 5.012871 2.495132 4.305849 4.656479 17 O 5.228673 6.448133 4.473478 6.040151 5.661186 18 S 5.017735 5.897163 4.771790 5.802908 5.128469 19 O 5.757081 6.171411 5.927094 6.569680 5.046974 11 12 13 14 15 11 H 0.000000 12 H 1.798983 0.000000 13 C 4.023399 2.702520 0.000000 14 H 3.725295 2.089004 1.080467 0.000000 15 H 5.105039 3.727111 1.081962 1.803291 0.000000 16 H 5.612847 4.920428 2.637044 3.717467 2.434489 17 O 6.588390 5.670962 3.680138 4.437607 3.304991 18 S 5.926670 5.185032 3.848129 4.421057 3.835232 19 O 5.739038 4.939399 4.209684 4.455507 4.351193 16 17 18 19 16 H 0.000000 17 O 2.871153 0.000000 18 S 3.589588 1.407190 0.000000 19 O 4.703686 2.625229 1.405585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3596517 0.5758882 0.5144998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0041356284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000174 -0.000066 0.000144 Rot= 1.000000 -0.000016 -0.000020 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140834786396E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103158 -0.000303283 -0.000712099 2 6 0.000185145 0.000350925 0.000570025 3 6 -0.000023312 -0.000011794 -0.000737399 4 6 0.000055913 0.000290130 0.000161349 5 6 -0.000364298 -0.000075636 -0.000565139 6 6 0.000559004 0.000721916 0.000516935 7 1 0.000057649 0.000152367 0.000357517 8 1 0.000057493 -0.000083927 -0.000091027 9 1 -0.000112591 -0.000186645 0.000341677 10 6 -0.000041316 -0.000590768 0.000694365 11 1 -0.000086535 -0.000241952 -0.000267288 12 1 0.000023501 0.000359003 -0.000500863 13 6 -0.000043715 -0.000376258 0.000317157 14 1 -0.000152174 -0.000109846 -0.000091721 15 1 0.000062748 0.000183093 0.000405570 16 1 -0.000021414 -0.000154514 -0.000329675 17 8 0.000237862 -0.000077765 0.000101246 18 16 -0.000212818 0.000027624 -0.000076396 19 8 -0.000077984 0.000127329 -0.000094232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737399 RMS 0.000318302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt208 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28826 NET REACTION COORDINATE UP TO THIS POINT = 45.33647 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235547 -0.201489 2.499449 2 6 0 1.500616 0.650218 1.326388 3 6 0 1.384966 0.013527 -0.013182 4 6 0 0.907207 -1.379911 -0.056482 5 6 0 0.656793 -2.085744 1.062459 6 6 0 0.841255 -1.483478 2.379886 7 1 0 1.376884 0.262377 3.477052 8 1 0 0.313154 -3.118471 1.027006 9 1 0 0.649065 -2.111855 3.248850 10 6 0 1.822017 1.944140 1.490211 11 1 0 1.908314 2.416139 2.457321 12 1 0 2.016795 2.623111 0.670872 13 6 0 1.702514 0.652008 -1.151353 14 1 0 2.070629 1.667045 -1.189243 15 1 0 1.620862 0.197633 -2.128342 16 1 0 0.765610 -1.813043 -1.050808 17 8 0 -1.557921 -0.684626 -2.199309 18 16 0 -2.129046 0.239176 -1.303776 19 8 0 -2.402474 1.617292 -1.259775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473682 0.000000 3 C 2.526237 1.487682 0.000000 4 C 2.833596 2.527031 1.473702 0.000000 5 C 2.439326 2.875271 2.468639 1.346453 0.000000 6 C 1.346573 2.469266 2.874617 2.439460 1.460261 7 H 1.091264 2.188855 3.499103 3.924738 3.444192 8 H 3.395243 3.962665 3.469897 2.132940 1.088977 9 H 2.134259 3.471318 3.962279 3.395232 2.186560 10 C 2.442587 1.343268 2.485653 3.778684 4.216714 11 H 2.703029 2.136283 3.485659 4.661697 4.876360 12 H 3.454332 2.142066 2.770752 4.217157 4.916936 13 C 3.778210 2.485954 1.343104 2.441301 3.672844 14 H 4.218439 2.772589 2.141816 3.452628 4.599187 15 H 4.660924 3.486323 2.136221 2.700102 4.040353 16 H 3.927120 3.501278 2.190121 1.093772 2.133567 17 O 5.487733 4.854585 3.731910 3.339459 4.184164 18 S 5.096979 4.501240 3.750311 3.660057 4.331884 19 O 5.538495 4.780960 4.297761 4.624405 5.335200 6 7 8 9 10 6 C 0.000000 7 H 2.130419 0.000000 8 H 2.186864 4.308640 0.000000 9 H 1.089446 2.493748 2.462255 0.000000 10 C 3.674505 2.640834 5.302948 4.573809 0.000000 11 H 4.043715 2.441507 5.934833 4.766022 1.079598 12 H 4.600728 3.722525 5.999582 5.562064 1.081784 13 C 4.215652 4.656177 4.570786 5.301932 2.943084 14 H 4.916894 4.922264 5.558924 5.999800 2.705192 15 H 4.874222 5.611074 4.760553 5.932311 4.023018 16 H 3.447318 5.018221 2.495229 4.311604 4.657166 17 O 5.230988 6.459951 4.453497 6.048984 5.652163 18 S 5.035831 5.928609 4.761373 5.828520 5.130708 19 O 5.777861 6.209417 5.918737 6.598948 5.051294 11 12 13 14 15 11 H 0.000000 12 H 1.801667 0.000000 13 C 4.022069 2.702688 0.000000 14 H 3.726247 2.092125 1.080391 0.000000 15 H 5.102225 3.724957 1.080570 1.800936 0.000000 16 H 5.612372 4.920275 2.639010 3.719308 2.436257 17 O 6.581317 5.653111 3.676308 4.440379 3.299709 18 S 5.931720 5.174010 3.856749 4.437251 3.839719 19 O 5.747856 4.926358 4.218347 4.473935 4.353972 16 17 18 19 16 H 0.000000 17 O 2.826867 0.000000 18 S 3.557335 1.407683 0.000000 19 O 4.674144 2.625799 1.405668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639060 0.5749041 0.5132358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9964203168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000001 0.000003 0.000192 Rot= 1.000000 -0.000048 -0.000088 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) = -0.141013840039E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477626 0.000152954 0.000313936 2 6 -0.000216898 -0.000275568 -0.000156729 3 6 0.000063026 -0.000135518 0.000603333 4 6 -0.000232466 0.000034795 -0.000322056 5 6 0.000078738 0.000405390 0.001119325 6 6 -0.000166426 -0.000850971 -0.000980435 7 1 -0.000109181 -0.000154966 -0.000576039 8 1 0.000074698 0.000161471 0.000172579 9 1 -0.000014309 0.000200396 -0.000456473 10 6 -0.000070645 0.000461457 -0.000417713 11 1 0.000089008 0.000133666 -0.000007434 12 1 -0.000058225 -0.000528770 0.000589808 13 6 0.000139583 0.000269357 -0.000118009 14 1 -0.000077458 -0.000052454 0.000084421 15 1 -0.000057405 -0.000149377 -0.000324123 16 1 0.000134089 0.000251439 0.000543936 17 8 0.000061320 0.000230685 0.000399115 18 16 -0.000067443 -0.000162389 -0.000346844 19 8 -0.000047634 0.000008405 -0.000120600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119325 RMS 0.000348442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt209 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29312 NET REACTION COORDINATE UP TO THIS POINT = 45.62958 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254397 -0.207834 2.500989 2 6 0 1.502647 0.649531 1.328324 3 6 0 1.385273 0.014206 -0.010793 4 6 0 0.892214 -1.373941 -0.055377 5 6 0 0.650205 -2.082841 1.064278 6 6 0 0.853158 -1.488095 2.379429 7 1 0 1.410181 0.250900 3.477345 8 1 0 0.297711 -3.112263 1.029646 9 1 0 0.670089 -2.119523 3.246654 10 6 0 1.810050 1.947174 1.492599 11 1 0 1.899029 2.419287 2.459483 12 1 0 1.992151 2.628294 0.675062 13 6 0 1.715590 0.647939 -1.148834 14 1 0 2.098270 1.657736 -1.183905 15 1 0 1.630987 0.193625 -2.126782 16 1 0 0.736013 -1.800840 -1.048854 17 8 0 -1.552816 -0.685537 -2.193689 18 16 0 -2.134409 0.240343 -1.307561 19 8 0 -2.407153 1.618579 -1.268767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473719 0.000000 3 C 2.524971 1.486825 0.000000 4 C 2.833017 2.526201 1.473786 0.000000 5 C 2.438203 2.874410 2.468544 1.347121 0.000000 6 C 1.347159 2.469029 2.872841 2.437793 1.457578 7 H 1.089944 2.187636 3.496249 3.922821 3.441919 8 H 3.393494 3.961335 3.469887 2.133653 1.088651 9 H 2.133539 3.469987 3.959198 3.392439 2.182775 10 C 2.443289 1.343637 2.485355 3.777361 4.215415 11 H 2.705372 2.137446 3.485774 4.661198 4.875993 12 H 3.452813 2.140530 2.769866 4.214414 4.913970 13 C 3.777069 2.486294 1.343824 2.441637 3.672882 14 H 4.215557 2.771739 2.141436 3.452421 4.598166 15 H 4.660392 3.487417 2.137750 2.700697 4.040680 16 H 3.925273 3.499002 2.189406 1.092538 2.133592 17 O 5.490778 4.850034 3.726532 3.320309 4.173741 18 S 5.117608 4.510377 3.757780 3.651619 4.333230 19 O 5.563613 4.792752 4.305695 4.616634 5.337701 6 7 8 9 10 6 C 0.000000 7 H 2.130680 0.000000 8 H 2.183657 4.305773 0.000000 9 H 1.088254 2.493964 2.457503 0.000000 10 C 3.674668 2.641299 5.300887 4.573210 0.000000 11 H 4.045724 2.444774 5.933523 4.767675 1.079663 12 H 4.598568 3.720684 5.995904 5.559020 1.079561 13 C 4.213676 4.653219 4.571135 5.298323 2.945183 14 H 4.913645 4.917307 5.558301 5.994768 2.707494 15 H 4.872282 5.608768 4.761256 5.928557 4.025782 16 H 3.444511 5.015039 2.496418 4.307818 4.654046 17 O 5.229361 6.466598 4.438845 6.049377 5.641698 18 S 5.050440 5.954792 4.755808 5.845943 5.129612 19 O 5.795721 6.242449 5.914378 6.620563 5.051526 11 12 13 14 15 11 H 0.000000 12 H 1.799031 0.000000 13 C 4.023838 2.706454 0.000000 14 H 3.727457 2.099763 1.080446 0.000000 15 H 5.104826 3.729395 1.081638 1.803051 0.000000 16 H 5.609857 4.915994 2.639334 3.719641 2.437375 17 O 6.573216 5.637198 3.681353 4.454326 3.303635 18 S 5.933552 5.163488 3.874767 4.465408 3.853766 19 O 5.751886 4.914456 4.237161 4.506393 4.367294 16 17 18 19 16 H 0.000000 17 O 2.791646 0.000000 18 S 3.531668 1.407383 0.000000 19 O 4.649761 2.625704 1.405500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3664116 0.5736455 0.5119800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9857228454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000132 -0.000052 0.000178 Rot= 1.000000 -0.000030 -0.000043 0.000021 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) = -0.141252341654E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020628 -0.000220555 -0.000264265 2 6 0.000107928 0.000213083 0.000319604 3 6 -0.000000028 -0.000009302 -0.000667619 4 6 0.000008469 -0.000113982 0.000575833 5 6 -0.000288357 0.000265627 -0.000980179 6 6 0.000520672 0.000560286 0.000399851 7 1 -0.000027959 -0.000004230 0.000004307 8 1 0.000029962 -0.000082078 -0.000059428 9 1 -0.000084486 -0.000118435 0.000231726 10 6 -0.000081956 -0.000498078 0.000229290 11 1 -0.000027096 -0.000032740 0.000053893 12 1 0.000015231 0.000182464 -0.000291389 13 6 -0.000037634 -0.000216429 0.000354214 14 1 -0.000121054 -0.000121094 -0.000077055 15 1 0.000009603 0.000123231 0.000239878 16 1 0.000004989 -0.000007730 -0.000002434 17 8 0.000188005 0.000026940 0.000228163 18 16 -0.000162223 -0.000063776 -0.000180904 19 8 -0.000074693 0.000116799 -0.000113486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980179 RMS 0.000261926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt210 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29160 NET REACTION COORDINATE UP TO THIS POINT = 45.92118 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273869 -0.214006 2.503452 2 6 0 1.506152 0.648512 1.331060 3 6 0 1.381722 0.015571 -0.009242 4 6 0 0.875895 -1.367936 -0.053696 5 6 0 0.640674 -2.079424 1.064284 6 6 0 0.867822 -1.492254 2.382072 7 1 0 1.445701 0.239294 3.480175 8 1 0 0.278518 -3.105849 1.028592 9 1 0 0.696809 -2.128228 3.249709 10 6 0 1.803478 1.947953 1.495804 11 1 0 1.897766 2.417283 2.463886 12 1 0 1.969481 2.634314 0.677131 13 6 0 1.719976 0.646795 -1.145379 14 1 0 2.113368 1.652264 -1.179965 15 1 0 1.631715 0.194612 -2.123451 16 1 0 0.702715 -1.788525 -1.048176 17 8 0 -1.543976 -0.686820 -2.187820 18 16 0 -2.139025 0.240964 -1.312300 19 8 0 -2.411411 1.619447 -1.279684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473905 0.000000 3 C 2.525464 1.487449 0.000000 4 C 2.833540 2.526032 1.473747 0.000000 5 C 2.439657 2.874344 2.467917 1.345892 0.000000 6 C 1.346672 2.468800 2.873328 2.438952 1.460455 7 H 1.090410 2.188563 3.497167 3.923788 3.443987 8 H 3.395393 3.961540 3.469499 2.132732 1.089027 9 H 2.134044 3.470812 3.960524 3.394496 2.186690 10 C 2.443339 1.343164 2.485385 3.775775 4.214034 11 H 2.704532 2.136635 3.485812 4.659434 4.874375 12 H 3.454309 2.141426 2.770267 4.212843 4.912732 13 C 3.775442 2.485653 1.343007 2.442005 3.671482 14 H 4.213702 2.771548 2.141182 3.452743 4.596845 15 H 4.658675 3.486464 2.136453 2.701242 4.039190 16 H 3.926753 3.499345 2.189794 1.093561 2.133298 17 O 5.492890 4.844472 3.714736 3.297601 4.157911 18 S 5.139534 4.521146 3.760907 3.641756 4.331176 19 O 5.590614 4.806870 4.309792 4.608024 5.337702 6 7 8 9 10 6 C 0.000000 7 H 2.130266 0.000000 8 H 2.186979 4.308429 0.000000 9 H 1.089267 2.493815 2.462534 0.000000 10 C 3.673683 2.642962 5.299500 4.573418 0.000000 11 H 4.043755 2.445576 5.931865 4.766706 1.079974 12 H 4.598808 3.723912 5.994360 5.560545 1.081145 13 C 4.212435 4.651562 4.570152 5.297587 2.945476 14 H 4.911974 4.915198 5.557341 5.993395 2.709835 15 H 4.871220 5.606890 4.760206 5.927941 4.025259 16 H 3.446975 5.016975 2.495646 4.311293 4.652394 17 O 5.229666 6.474722 4.417974 6.055204 5.631745 18 S 5.068881 5.984821 4.746098 5.870856 5.132503 19 O 5.817603 6.280000 5.906969 6.649925 5.057325 11 12 13 14 15 11 H 0.000000 12 H 1.801316 0.000000 13 C 4.024056 2.708140 0.000000 14 H 3.729530 2.105690 1.080241 0.000000 15 H 5.104381 3.729542 1.081149 1.801917 0.000000 16 H 5.608167 4.913540 2.641032 3.721067 2.439690 17 O 6.566537 5.619809 3.676764 4.456821 3.296374 18 S 5.940675 5.154200 3.883871 4.482424 3.857278 19 O 5.763668 4.904212 4.246463 4.525997 4.369092 16 17 18 19 16 H 0.000000 17 O 2.749574 0.000000 18 S 3.502010 1.407623 0.000000 19 O 4.622299 2.626028 1.405515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3709966 0.5725019 0.5105991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9851199961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000005 -0.000011 0.000222 Rot= 1.000000 -0.000052 -0.000083 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) = -0.141446584411E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282155 0.000010642 -0.000128210 2 6 -0.000143560 -0.000264052 0.000074637 3 6 0.000060782 -0.000176570 0.000512123 4 6 -0.000108252 0.000401506 -0.000779197 5 6 0.000009416 0.000065065 0.001719001 6 6 -0.000145466 -0.000729692 -0.000947247 7 1 -0.000029607 -0.000015163 -0.000239990 8 1 0.000088701 0.000183163 0.000174227 9 1 -0.000031920 0.000132924 -0.000404217 10 6 -0.000000548 0.000370674 -0.000076453 11 1 0.000006485 0.000027049 -0.000161106 12 1 -0.000022786 -0.000332004 0.000368796 13 6 0.000079579 0.000120024 -0.000274683 14 1 -0.000065111 -0.000012747 0.000000536 15 1 -0.000027877 -0.000007796 -0.000062111 16 1 0.000101353 0.000145501 0.000290723 17 8 0.000104272 0.000164090 0.000366850 18 16 -0.000095914 -0.000143381 -0.000306667 19 8 -0.000061705 0.000060766 -0.000127012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719001 RMS 0.000349179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt211 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29615 NET REACTION COORDINATE UP TO THIS POINT = 46.21733 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292190 -0.220631 2.504096 2 6 0 1.508560 0.647506 1.333308 3 6 0 1.380956 0.016526 -0.007167 4 6 0 0.860255 -1.361458 -0.053122 5 6 0 0.634939 -2.076724 1.066787 6 6 0 0.879908 -1.497143 2.381348 7 1 0 1.479499 0.227557 3.480404 8 1 0 0.265238 -3.099920 1.032154 9 1 0 0.717524 -2.136652 3.246827 10 6 0 1.792644 1.950148 1.498995 11 1 0 1.889111 2.418718 2.466565 12 1 0 1.945046 2.639524 0.681670 13 6 0 1.730045 0.643454 -1.143143 14 1 0 2.136371 1.644021 -1.176633 15 1 0 1.639064 0.192062 -2.121374 16 1 0 0.671828 -1.775926 -1.046862 17 8 0 -1.536778 -0.688493 -2.179791 18 16 0 -2.144489 0.242409 -1.316154 19 8 0 -2.415602 1.621246 -1.290509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473507 0.000000 3 C 2.523998 1.487041 0.000000 4 C 2.833270 2.525554 1.473798 0.000000 5 C 2.437810 2.873269 2.468119 1.347801 0.000000 6 C 1.347044 2.468423 2.871802 2.438327 1.457393 7 H 1.090475 2.187973 3.495339 3.923549 3.442171 8 H 3.392867 3.959766 3.469474 2.134038 1.088489 9 H 2.133782 3.469702 3.957878 3.392781 2.182427 10 C 2.443965 1.343515 2.485338 3.774275 4.212218 11 H 2.706268 2.136887 3.485412 4.658015 4.872507 12 H 3.453685 2.140861 2.769984 4.210053 4.909958 13 C 3.773687 2.486338 1.343631 2.442202 3.671841 14 H 4.211571 2.772542 2.141738 3.453064 4.596865 15 H 4.656781 3.487016 2.137125 2.701413 4.039805 16 H 3.925952 3.498336 2.190140 1.093073 2.135264 17 O 5.491880 4.837441 3.705472 3.274350 4.145335 18 S 5.159406 4.530840 3.767391 3.632647 4.333821 19 O 5.615982 4.819920 4.316937 4.599879 5.342061 6 7 8 9 10 6 C 0.000000 7 H 2.131203 0.000000 8 H 2.183354 4.305864 0.000000 9 H 1.088299 2.494925 2.457077 0.000000 10 C 3.673616 2.644119 5.296612 4.573045 0.000000 11 H 4.044716 2.448844 5.928732 4.767895 1.079378 12 H 4.597329 3.723873 5.990476 5.558660 1.080039 13 C 4.210335 4.648971 4.570604 5.293962 2.948264 14 H 4.909667 4.911806 5.557414 5.989458 2.714930 15 H 4.868700 5.604163 4.761227 5.923659 4.027595 16 H 3.445815 5.016216 2.498116 4.309058 4.649866 17 O 5.224775 6.478803 4.402139 6.052043 5.619693 18 S 5.083752 6.011695 4.742625 5.888281 5.132490 19 O 5.836717 6.314728 5.905173 6.672758 5.059530 11 12 13 14 15 11 H 0.000000 12 H 1.799371 0.000000 13 C 4.025774 2.713016 0.000000 14 H 3.732852 2.116818 1.080442 0.000000 15 H 5.105850 3.733731 1.081188 1.802230 0.000000 16 H 5.605443 4.909695 2.642441 3.722601 2.441946 17 O 6.555921 5.602388 3.677072 4.465307 3.296174 18 S 5.942660 5.144099 3.899074 4.506633 3.868615 19 O 5.769066 4.893019 4.261945 4.553454 4.378723 16 17 18 19 16 H 0.000000 17 O 2.709977 0.000000 18 S 3.475317 1.407750 0.000000 19 O 4.596995 2.626414 1.405472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741386 0.5714039 0.5093978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9885277709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000072 -0.000053 0.000169 Rot= 1.000000 -0.000042 -0.000052 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) = -0.141662694712E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182537 -0.000028957 0.000182209 2 6 0.000047277 0.000256048 0.000042148 3 6 -0.000015410 0.000010145 -0.000514980 4 6 -0.000004551 -0.000584593 0.001187769 5 6 -0.000280098 0.000613060 -0.001904320 6 6 0.000505869 0.000478354 0.000497795 7 1 -0.000108793 -0.000107222 -0.000246137 8 1 -0.000001562 -0.000121545 -0.000092723 9 1 -0.000037652 -0.000079389 0.000242733 10 6 -0.000087296 -0.000415868 -0.000042351 11 1 0.000001070 0.000058640 0.000154982 12 1 0.000010495 -0.000013434 -0.000090101 13 6 -0.000012241 -0.000045217 0.000431155 14 1 -0.000115055 -0.000149464 0.000022939 15 1 -0.000053841 -0.000005217 0.000016084 16 1 0.000026973 0.000050310 0.000183680 17 8 0.000050176 0.000254450 0.000441654 18 16 -0.000054607 -0.000211276 -0.000369691 19 8 -0.000053292 0.000041172 -0.000142845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904320 RMS 0.000376884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt212 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29269 NET REACTION COORDINATE UP TO THIS POINT = 46.51002 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311786 -0.226710 2.506794 2 6 0 1.512338 0.646533 1.336053 3 6 0 1.377867 0.017857 -0.004971 4 6 0 0.846022 -1.355833 -0.050199 5 6 0 0.625001 -2.072956 1.065768 6 6 0 0.894186 -1.501211 2.383392 7 1 0 1.513618 0.215916 3.481994 8 1 0 0.244522 -3.092902 1.030121 9 1 0 0.744396 -2.145262 3.249227 10 6 0 1.787644 1.950443 1.502519 11 1 0 1.889674 2.417318 2.471013 12 1 0 1.926669 2.642975 0.685351 13 6 0 1.732811 0.642870 -1.139266 14 1 0 2.150044 1.638661 -1.170006 15 1 0 1.635812 0.193682 -2.118578 16 1 0 0.641607 -1.763189 -1.044222 17 8 0 -1.528298 -0.689535 -2.173044 18 16 0 -2.149556 0.242944 -1.321347 19 8 0 -2.420242 1.621869 -1.302519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474248 0.000000 3 C 2.524508 1.487165 0.000000 4 C 2.833738 2.524904 1.473747 0.000000 5 C 2.440667 2.873332 2.466737 1.344805 0.000000 6 C 1.346837 2.468163 2.871548 2.438405 1.461330 7 H 1.089803 2.188720 3.495222 3.923324 3.444811 8 H 3.396273 3.960344 3.468820 2.132207 1.089185 9 H 2.134006 3.470458 3.958556 3.394074 2.187915 10 C 2.444381 1.343014 2.485021 3.772141 4.210728 11 H 2.706679 2.136866 3.485664 4.656435 4.872029 12 H 3.454102 2.140296 2.769290 4.207053 4.907042 13 C 3.771893 2.485121 1.342852 2.442800 3.669486 14 H 4.207272 2.769715 2.140226 3.452743 4.593533 15 H 4.655726 3.486373 2.136536 2.702398 4.037258 16 H 3.926782 3.497233 2.189577 1.093529 2.132672 17 O 5.493739 4.831595 3.694150 3.253892 4.128008 18 S 5.182289 4.542480 3.771767 3.625657 4.331267 19 O 5.644124 4.835135 4.322281 4.593853 5.341724 6 7 8 9 10 6 C 0.000000 7 H 2.130527 0.000000 8 H 2.187895 4.309357 0.000000 9 H 1.089454 2.494201 2.464209 0.000000 10 C 3.672617 2.646129 5.295254 4.573199 0.000000 11 H 4.043951 2.451463 5.928340 4.768061 1.079983 12 H 4.596046 3.725915 5.987384 5.558636 1.080135 13 C 4.208264 4.646115 4.569161 5.292401 2.948183 14 H 4.905365 4.906155 5.555111 5.985276 2.714947 15 H 4.867279 5.601949 4.759373 5.922720 4.027606 16 H 3.446877 5.016362 2.495739 4.311641 4.646542 17 O 5.223825 6.484794 4.379421 6.056839 5.610234 18 S 5.102110 6.040832 4.731689 5.913428 5.137248 19 O 5.858754 6.351655 5.896714 6.702581 5.067791 11 12 13 14 15 11 H 0.000000 12 H 1.800244 0.000000 13 C 4.025840 2.714263 0.000000 14 H 3.732442 2.121531 1.080105 0.000000 15 H 5.106207 3.734387 1.081772 1.803382 0.000000 16 H 5.602784 4.904802 2.643649 3.723410 2.443774 17 O 6.549987 5.586845 3.671353 4.467301 3.285519 18 S 5.951913 5.138345 3.907156 4.522995 3.868723 19 O 5.783395 4.887731 4.270004 4.572237 4.376899 16 17 18 19 16 H 0.000000 17 O 2.671228 0.000000 18 S 3.448472 1.407433 0.000000 19 O 4.571679 2.626017 1.405368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3792950 0.5701400 0.5078972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9992517971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000015 -0.000010 0.000253 Rot= 1.000000 -0.000056 -0.000084 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) = -0.141821178631E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039942 -0.000204562 -0.000581956 2 6 -0.000068411 -0.000333911 0.000447576 3 6 0.000086387 -0.000192539 0.000407581 4 6 -0.000081242 0.001050057 -0.001749217 5 6 0.000003054 -0.000479794 0.003221652 6 6 -0.000176126 -0.000746044 -0.001053592 7 1 0.000038701 0.000058323 -0.000047560 8 1 0.000136346 0.000263749 0.000236148 9 1 -0.000056611 0.000156909 -0.000560975 10 6 0.000037141 0.000137733 0.000230237 11 1 -0.000036058 -0.000037798 -0.000131607 12 1 0.000017337 0.000007444 -0.000008595 13 6 0.000042232 -0.000033027 -0.000455971 14 1 -0.000077804 0.000033989 -0.000140982 15 1 0.000045786 0.000163566 0.000206656 16 1 0.000119332 0.000065135 0.000054349 17 8 0.000205289 -0.000013998 0.000241970 18 16 -0.000192257 -0.000013547 -0.000192139 19 8 -0.000083037 0.000118314 -0.000123575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221652 RMS 0.000569927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt213 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29228 NET REACTION COORDINATE UP TO THIS POINT = 46.80230 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328428 -0.233382 2.506119 2 6 0 1.514990 0.645055 1.338429 3 6 0 1.376130 0.018957 -0.003556 4 6 0 0.830166 -1.349158 -0.050261 5 6 0 0.621769 -2.070862 1.070476 6 6 0 0.905974 -1.506210 2.382660 7 1 0 1.546054 0.204405 3.481271 8 1 0 0.235542 -3.087702 1.036619 9 1 0 0.763529 -2.153770 3.245319 10 6 0 1.777913 1.951608 1.506448 11 1 0 1.882219 2.415805 2.475564 12 1 0 1.900750 2.649550 0.689391 13 6 0 1.739914 0.640286 -1.137674 14 1 0 2.167857 1.631745 -1.169719 15 1 0 1.641424 0.192774 -2.116185 16 1 0 0.610327 -1.751032 -1.043513 17 8 0 -1.520050 -0.691770 -2.163694 18 16 0 -2.154894 0.244788 -1.325369 19 8 0 -2.423629 1.624289 -1.314116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473077 0.000000 3 C 2.522780 1.487348 0.000000 4 C 2.833426 2.524744 1.473770 0.000000 5 C 2.436548 2.871558 2.467782 1.349199 0.000000 6 C 1.346774 2.467642 2.870750 2.439163 1.456513 7 H 1.090844 2.187901 3.493893 3.924000 3.441377 8 H 3.391308 3.957467 3.469040 2.134812 1.088247 9 H 2.133873 3.469055 3.956161 3.393036 2.181035 10 C 2.444496 1.343294 2.485292 3.770494 4.207969 11 H 2.706624 2.136233 3.485261 4.654198 4.867565 12 H 3.455337 2.141976 2.770455 4.205105 4.905436 13 C 3.769595 2.486302 1.343358 2.442948 3.671035 14 H 4.206557 2.773193 2.141927 3.453749 4.595449 15 H 4.652447 3.486388 2.136304 2.702542 4.039623 16 H 3.926680 3.497613 2.191079 1.093792 2.138077 17 O 5.489181 4.823218 3.682280 3.228354 4.116933 18 S 5.200238 4.552371 3.777078 3.616234 4.337299 19 O 5.667721 4.848465 4.328143 4.585400 5.349286 6 7 8 9 10 6 C 0.000000 7 H 2.131397 0.000000 8 H 2.182297 4.304850 0.000000 9 H 1.088028 2.495797 2.455475 0.000000 10 C 3.672128 2.646962 5.290963 4.572392 0.000000 11 H 4.042758 2.452498 5.922052 4.767075 1.079605 12 H 4.596420 3.728155 5.984108 5.558590 1.081570 13 C 4.206620 4.643515 4.570402 5.288734 2.951675 14 H 4.904947 4.904656 5.556522 5.982877 2.723277 15 H 4.864878 5.598280 4.762163 5.917997 4.029341 16 H 3.447609 5.017269 2.500820 4.310424 4.644900 17 O 5.217110 6.486121 4.366302 6.050587 5.597673 18 S 5.117067 6.066501 4.732722 5.929710 5.138034 19 O 5.878131 6.385154 5.899152 6.724592 5.071062 11 12 13 14 15 11 H 0.000000 12 H 1.801498 0.000000 13 C 4.028425 2.720511 0.000000 14 H 3.739576 2.136250 1.080348 0.000000 15 H 5.107251 3.738215 1.080486 1.800990 0.000000 16 H 5.600371 4.902374 2.646363 3.726259 2.447890 17 O 6.538745 5.568338 3.668032 4.470723 3.283229 18 S 5.954720 5.127415 3.919334 4.542472 3.878159 19 O 5.790380 4.874982 4.281879 4.593762 4.383743 16 17 18 19 16 H 0.000000 17 O 2.629705 0.000000 18 S 3.421869 1.408175 0.000000 19 O 4.546527 2.627236 1.405478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3828071 0.5691555 0.5067542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0087746916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000005 -0.000052 0.000159 Rot= 1.000000 -0.000051 -0.000057 -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) = -0.141941036417E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540224 0.000294917 0.000786477 2 6 -0.000057844 0.000312614 -0.000453343 3 6 -0.000093615 0.000012309 -0.000260550 4 6 -0.000122557 -0.001454128 0.002428349 5 6 -0.000424452 0.001199119 -0.003999436 6 6 0.000597279 0.000409245 0.000753119 7 1 -0.000214803 -0.000151981 -0.000389758 8 1 -0.000008219 -0.000220570 -0.000180846 9 1 -0.000024530 -0.000105034 0.000442690 10 6 -0.000123513 0.000140351 -0.000417854 11 1 0.000043105 0.000109742 -0.000027015 12 1 0.000033086 -0.000570108 0.000547231 13 6 0.000075975 0.000151769 0.000529316 14 1 -0.000111401 -0.000116301 0.000136388 15 1 -0.000135113 -0.000201229 -0.000323267 16 1 0.000115134 0.000093692 0.000515193 17 8 -0.000140555 0.000529351 0.000661240 18 16 0.000072017 -0.000358926 -0.000573348 19 8 -0.000020218 -0.000074833 -0.000174585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999436 RMS 0.000743542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt214 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28554 NET REACTION COORDINATE UP TO THIS POINT = 47.08784 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347214 -0.238783 2.508241 2 6 0 1.517116 0.644780 1.339961 3 6 0 1.374575 0.019794 -0.001409 4 6 0 0.818493 -1.344340 -0.046265 5 6 0 0.608988 -2.066302 1.066425 6 6 0 0.918954 -1.509841 2.383027 7 1 0 1.579098 0.193336 3.481294 8 1 0 0.210389 -3.079472 1.032330 9 1 0 0.791316 -2.162817 3.246543 10 6 0 1.769857 1.953188 1.509343 11 1 0 1.876539 2.418112 2.477590 12 1 0 1.884193 2.650909 0.695979 13 6 0 1.745761 0.638234 -1.134562 14 1 0 2.186230 1.624130 -1.163126 15 1 0 1.640376 0.191626 -2.114778 16 1 0 0.584519 -1.738626 -1.038051 17 8 0 -1.512625 -0.692205 -2.156196 18 16 0 -2.159113 0.244920 -1.329373 19 8 0 -2.427188 1.624418 -1.323904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474594 0.000000 3 C 2.523084 1.486673 0.000000 4 C 2.833250 2.523152 1.473806 0.000000 5 C 2.442056 2.872191 2.465398 1.342833 0.000000 6 C 1.347098 2.467423 2.869304 2.436995 1.462589 7 H 1.089646 2.189280 3.493016 3.922581 3.446544 8 H 3.397087 3.958816 3.468342 2.131628 1.089292 9 H 2.134484 3.470510 3.956409 3.393115 2.189856 10 C 2.445641 1.343317 2.485283 3.768117 4.207148 11 H 2.709283 2.137310 3.485589 4.652457 4.869090 12 H 3.452964 2.138694 2.769264 4.201031 4.900556 13 C 3.768025 2.485073 1.343237 2.444344 3.667576 14 H 4.201586 2.769889 2.140622 3.453969 4.591065 15 H 4.652258 3.486512 2.136939 2.704336 4.035103 16 H 3.925229 3.493609 2.188802 1.092632 2.129975 17 O 5.490105 4.815597 3.672326 3.211106 4.095690 18 S 5.220688 4.560690 3.781683 3.610852 4.329432 19 O 5.692360 4.859362 4.333269 4.580429 5.343543 6 7 8 9 10 6 C 0.000000 7 H 2.131383 0.000000 8 H 2.188650 4.310691 0.000000 9 H 1.090105 2.495430 2.465860 0.000000 10 C 3.671503 2.649916 5.290288 4.573500 0.000000 11 H 4.044098 2.458763 5.923534 4.770106 1.079369 12 H 4.592348 3.727026 5.979299 5.556232 1.077705 13 C 4.203721 4.640241 4.568821 5.286864 2.952951 14 H 4.899282 4.897592 5.554083 5.977619 2.724653 15 H 4.862684 5.596408 4.759121 5.916762 4.031640 16 H 3.444992 5.014593 2.494859 4.310505 4.639368 17 O 5.213987 6.490318 4.339876 6.054786 5.586499 18 S 5.131822 6.092569 4.716330 5.953254 5.139387 19 O 5.895896 6.417807 5.885171 6.752104 5.074502 11 12 13 14 15 11 H 0.000000 12 H 1.796773 0.000000 13 C 4.028984 2.724134 0.000000 14 H 3.739135 2.145174 1.080194 0.000000 15 H 5.109096 3.742709 1.082307 1.804346 0.000000 16 H 5.595312 4.895306 2.647123 3.726828 2.449499 17 O 6.529356 5.554250 3.664817 4.475838 3.274796 18 S 5.958374 5.122417 3.929464 4.562002 3.880183 19 O 5.796842 4.870485 4.292076 4.616219 4.384456 16 17 18 19 16 H 0.000000 17 O 2.596779 0.000000 18 S 3.398064 1.407049 0.000000 19 O 4.523512 2.626001 1.405314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3871556 0.5683141 0.5057334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0441101660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000042 -0.000035 0.000217 Rot= 1.000000 -0.000044 -0.000068 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141919600391E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174284 -0.000538061 -0.000864626 2 6 0.000128516 0.000156013 0.001022805 3 6 0.000403179 0.000207309 -0.000302722 4 6 -0.000047829 0.002370218 -0.003397474 5 6 0.000101885 -0.001454846 0.005989634 6 6 -0.000193065 -0.000792217 -0.001010985 7 1 0.000018618 0.000033189 -0.000070620 8 1 0.000168063 0.000319610 0.000237487 9 1 -0.000117033 0.000359289 -0.000917222 10 6 -0.000097613 -0.001094523 0.000600651 11 1 -0.000026475 -0.000075618 0.000246988 12 1 0.000072602 0.000748784 -0.000988579 13 6 -0.000136135 -0.000424637 -0.000070957 14 1 -0.000201203 -0.000053462 -0.000131885 15 1 0.000118019 0.000265155 0.000465124 16 1 0.000098564 -0.000137985 -0.000712325 17 8 0.000377007 -0.000310335 0.000002104 18 16 -0.000407249 0.000347149 0.000025855 19 8 -0.000085566 0.000074968 -0.000123252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989634 RMS 0.001070461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt215 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28076 NET REACTION COORDINATE UP TO THIS POINT = 47.36861 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362650 -0.245294 2.507432 2 6 0 1.520073 0.643087 1.343055 3 6 0 1.371118 0.021285 -0.000310 4 6 0 0.801756 -1.337119 -0.047105 5 6 0 0.608137 -2.064492 1.074275 6 6 0 0.930837 -1.514583 2.383341 7 1 0 1.610508 0.181885 3.479709 8 1 0 0.202097 -3.073952 1.039976 9 1 0 0.810257 -2.170385 3.242506 10 6 0 1.763112 1.952592 1.512642 11 1 0 1.875167 2.414240 2.483003 12 1 0 1.856764 2.657443 0.694747 13 6 0 1.748843 0.636935 -1.132196 14 1 0 2.197944 1.618719 -1.160468 15 1 0 1.641322 0.193512 -2.111695 16 1 0 0.550113 -1.725729 -1.039929 17 8 0 -1.504288 -0.694076 -2.148841 18 16 0 -2.163849 0.246492 -1.334268 19 8 0 -2.429702 1.626481 -1.334393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473016 0.000000 3 C 2.521885 1.487769 0.000000 4 C 2.834139 2.523834 1.473643 0.000000 5 C 2.435715 2.869643 2.467253 1.350576 0.000000 6 C 1.346461 2.466766 2.869587 2.440333 1.456086 7 H 1.090522 2.187732 3.491938 3.924267 3.440504 8 H 3.391403 3.955413 3.468327 2.134930 1.088602 9 H 2.133412 3.468051 3.953965 3.393516 2.180204 10 C 2.445543 1.342622 2.484478 3.765530 4.202749 11 H 2.708577 2.136014 3.485275 4.650413 4.863015 12 H 3.457725 2.142731 2.769167 4.197608 4.898957 13 C 3.764886 2.485808 1.342709 2.443622 3.669801 14 H 4.198303 2.771100 2.140421 3.453388 4.592124 15 H 4.648284 3.485989 2.135561 2.703744 4.039364 16 H 3.928826 3.497245 2.192468 1.095464 2.141959 17 O 5.486494 4.809169 3.660039 3.185692 4.090093 18 S 5.238005 4.571283 3.784990 3.599919 4.338851 19 O 5.713588 4.872014 4.336204 4.569721 5.352890 6 7 8 9 10 6 C 0.000000 7 H 2.131192 0.000000 8 H 2.183420 4.305391 0.000000 9 H 1.087557 2.495965 2.457119 0.000000 10 C 3.670437 2.651046 5.284537 4.571576 0.000000 11 H 4.041948 2.459039 5.916226 4.767563 1.080405 12 H 4.595052 3.734306 5.975449 5.558253 1.083761 13 C 4.202044 4.636364 4.569621 5.282046 2.954036 14 H 4.897114 4.892935 5.553964 5.972367 2.728748 15 H 4.860837 5.591501 4.762428 5.911527 4.030511 16 H 3.450842 5.019019 2.502963 4.313310 4.638646 17 O 5.209965 6.492290 4.329447 6.050061 5.575591 18 S 5.147725 6.117541 4.718058 5.969376 5.141662 19 O 5.914478 6.448700 5.887109 6.772114 5.078548 11 12 13 14 15 11 H 0.000000 12 H 1.804812 0.000000 13 C 4.030438 2.726136 0.000000 14 H 3.743250 2.153410 1.079995 0.000000 15 H 5.108577 3.740787 1.080557 1.801631 0.000000 16 H 5.595191 4.891691 2.650972 3.730309 2.454161 17 O 6.521987 5.533114 3.658964 4.475759 3.268647 18 S 5.965260 5.108318 3.937314 4.575855 3.884138 19 O 5.807320 4.853255 4.298875 4.630920 4.385298 16 17 18 19 16 H 0.000000 17 O 2.552363 0.000000 18 S 3.367771 1.408268 0.000000 19 O 4.494811 2.627680 1.405364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3917758 0.5673152 0.5045444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0629290850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000102 -0.000009 0.000123 Rot= 1.000000 -0.000054 -0.000076 -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) = -0.141965287743E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933050 0.000634879 0.000841917 2 6 -0.000147816 -0.000203439 -0.000837524 3 6 -0.000224238 -0.000319958 0.000389072 4 6 -0.000604681 -0.002314674 0.003379090 5 6 -0.000793082 0.001727682 -0.006026708 6 6 0.000718806 0.000100445 0.000652500 7 1 -0.000285769 -0.000044684 -0.000251374 8 1 0.000234421 -0.000079701 -0.000028485 9 1 -0.000121040 -0.000228652 0.000670595 10 6 -0.000163047 0.001450931 -0.000655825 11 1 0.000051589 0.000023204 -0.000489120 12 1 0.000121947 -0.001261762 0.001448757 13 6 0.000114633 0.000291775 0.000071272 14 1 -0.000053540 0.000066320 0.000002410 15 1 -0.000060403 -0.000169908 -0.000333061 16 1 0.000434070 0.000201539 0.001279731 17 8 -0.000203165 0.000570965 0.000672145 18 16 0.000065494 -0.000367868 -0.000595469 19 8 -0.000017228 -0.000077093 -0.000189923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026708 RMS 0.001122282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt216 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27447 NET REACTION COORDINATE UP TO THIS POINT = 47.64308 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381376 -0.250042 2.508721 2 6 0 1.521615 0.643049 1.343706 3 6 0 1.370242 0.021515 0.001938 4 6 0 0.790256 -1.332800 -0.042526 5 6 0 0.594615 -2.059603 1.069680 6 6 0 0.942938 -1.517876 2.382764 7 1 0 1.645965 0.171198 3.479398 8 1 0 0.180529 -3.065532 1.041272 9 1 0 0.837526 -2.180156 3.242250 10 6 0 1.752508 1.955232 1.515523 11 1 0 1.864662 2.416105 2.484930 12 1 0 1.838855 2.658945 0.704978 13 6 0 1.755741 0.633954 -1.129752 14 1 0 2.217521 1.610210 -1.156511 15 1 0 1.644456 0.191304 -2.109677 16 1 0 0.526289 -1.713988 -1.031337 17 8 0 -1.498663 -0.694229 -2.142619 18 16 0 -2.167054 0.246428 -1.337839 19 8 0 -2.431727 1.626479 -1.341897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474632 0.000000 3 C 2.521473 1.486458 0.000000 4 C 2.833840 2.522004 1.473950 0.000000 5 C 2.442200 2.870322 2.464289 1.342952 0.000000 6 C 1.347403 2.466598 2.867167 2.437129 1.462527 7 H 1.090717 2.190728 3.491583 3.924053 3.447978 8 H 3.394470 3.955194 3.467780 2.132779 1.088195 9 H 2.135224 3.470294 3.953576 3.392639 2.189429 10 C 2.446919 1.343375 2.485222 3.763588 4.202189 11 H 2.709700 2.136305 3.484789 4.647221 4.862912 12 H 3.453256 2.138329 2.769458 4.194323 4.893448 13 C 3.762989 2.484530 1.343285 2.445883 3.666192 14 H 4.194473 2.769615 2.140990 3.455337 4.588821 15 H 4.646891 3.484970 2.136104 2.706597 4.034484 16 H 3.925089 3.491007 2.189038 1.092123 2.130350 17 O 5.488797 4.802588 3.652675 3.171327 4.070003 18 S 5.256792 4.577583 3.789203 3.594090 4.329058 19 O 5.734836 4.879396 4.340135 4.563647 5.344310 6 7 8 9 10 6 C 0.000000 7 H 2.133032 0.000000 8 H 2.185431 4.309105 0.000000 9 H 1.090158 2.497735 2.461674 0.000000 10 C 3.670149 2.655359 5.282434 4.573862 0.000000 11 H 4.041809 2.465036 5.913442 4.770133 1.079227 12 H 4.589495 3.731420 5.969320 5.554936 1.076871 13 C 4.198665 4.633622 4.569556 5.279843 2.956901 14 H 4.892438 4.887646 5.553571 5.968280 2.734052 15 H 4.857515 5.589111 4.762200 5.909153 4.033013 16 H 3.445017 5.015410 2.498386 4.310189 4.631769 17 O 5.207581 6.499594 4.310444 6.054963 5.565228 18 S 5.160204 6.144147 4.705358 5.991079 5.140492 19 O 5.928611 6.479992 5.875231 6.796535 5.077474 11 12 13 14 15 11 H 0.000000 12 H 1.796626 0.000000 13 C 4.031606 2.733813 0.000000 14 H 3.746207 2.169879 1.080293 0.000000 15 H 5.109662 3.748243 1.081007 1.802837 0.000000 16 H 5.586864 4.884687 2.652182 3.731786 2.458303 17 O 6.511555 5.521921 3.658020 4.482507 3.265647 18 S 5.964545 5.103004 3.947378 4.595354 3.889266 19 O 5.807501 4.847015 4.308711 4.652970 4.389132 16 17 18 19 16 H 0.000000 17 O 2.524932 0.000000 18 S 3.345335 1.406860 0.000000 19 O 4.472697 2.626300 1.405208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3957158 0.5666982 0.5037686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.1059818713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000115 -0.000072 0.000304 Rot= 1.000000 -0.000039 -0.000057 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) = -0.142065162086E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099344 -0.000783945 -0.000421214 2 6 0.000143070 0.000375823 0.001187936 3 6 0.000376942 0.000390590 -0.000647183 4 6 -0.000150769 0.002454631 -0.002881986 5 6 0.000310050 -0.001132975 0.005943090 6 6 0.000236337 -0.000248863 -0.000686535 7 1 -0.000306545 -0.000142940 -0.000619680 8 1 -0.000061390 -0.000159798 -0.000159392 9 1 -0.000217540 0.000504863 -0.000879955 10 6 -0.000284567 -0.001662658 0.000857902 11 1 0.000042050 0.000053073 0.000304680 12 1 0.000161399 0.000961542 -0.001258574 13 6 0.000009565 -0.000337614 0.000591960 14 1 -0.000295646 -0.000062624 -0.000018024 15 1 -0.000013825 -0.000049037 -0.000108418 16 1 0.000155150 -0.000313715 -0.001073328 17 8 0.000439682 -0.000446220 -0.000123260 18 16 -0.000557140 0.000535708 0.000128124 19 8 -0.000086167 0.000064159 -0.000136140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943090 RMS 0.001071733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt217 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27384 NET REACTION COORDINATE UP TO THIS POINT = 47.91692 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397932 -0.256740 2.508120 2 6 0 1.524843 0.641772 1.347199 3 6 0 1.368355 0.023042 0.003311 4 6 0 0.775779 -1.325660 -0.041298 5 6 0 0.593088 -2.057574 1.077160 6 6 0 0.956451 -1.522446 2.383830 7 1 0 1.674541 0.159714 3.474461 8 1 0 0.167009 -3.059693 1.043533 9 1 0 0.857303 -2.186260 3.239081 10 6 0 1.744135 1.954932 1.520110 11 1 0 1.859868 2.415210 2.489950 12 1 0 1.811196 2.665329 0.705583 13 6 0 1.760832 0.630794 -1.127651 14 1 0 2.232026 1.602327 -1.155218 15 1 0 1.644126 0.188717 -2.108472 16 1 0 0.496029 -1.701562 -1.030755 17 8 0 -1.493205 -0.695522 -2.137288 18 16 0 -2.172344 0.248179 -1.343422 19 8 0 -2.434845 1.628527 -1.351799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473489 0.000000 3 C 2.520560 1.487734 0.000000 4 C 2.833585 2.521866 1.473816 0.000000 5 C 2.436889 2.868372 2.466405 1.349082 0.000000 6 C 1.346242 2.466073 2.867939 2.439799 1.458006 7 H 1.088007 2.186329 3.487308 3.921055 3.439907 8 H 3.393632 3.954335 3.468220 2.134088 1.089457 9 H 2.132987 3.467361 3.951253 3.392369 2.181805 10 C 2.446939 1.342526 2.484772 3.760052 4.197775 11 H 2.711647 2.136166 3.485317 4.645060 4.858653 12 H 3.458094 2.142067 2.769653 4.190216 4.891592 13 C 3.760086 2.486100 1.342563 2.445037 3.667716 14 H 4.191884 2.772159 2.140621 3.454646 4.589608 15 H 4.644564 3.487284 2.136147 2.705655 4.037172 16 H 3.927414 3.493471 2.191918 1.094800 2.139970 17 O 5.489174 4.799856 3.645137 3.152544 4.066999 18 S 5.276002 4.589504 3.794855 3.586632 4.338586 19 O 5.757030 4.892586 4.344909 4.555517 5.353088 6 7 8 9 10 6 C 0.000000 7 H 2.129505 0.000000 8 H 2.186948 4.306581 0.000000 9 H 1.087167 2.495371 2.461670 0.000000 10 C 3.668599 2.654645 5.278344 4.570646 0.000000 11 H 4.041356 2.467969 5.910369 4.768633 1.079741 12 H 4.591793 3.736773 5.966024 5.555758 1.082874 13 C 4.196901 4.626964 4.568808 5.274515 2.960449 14 H 4.890415 4.881173 5.552768 5.962644 2.742216 15 H 4.856105 5.583092 4.761216 5.903891 4.036846 16 H 3.450140 5.014999 2.501089 4.312418 4.629755 17 O 5.208179 6.500598 4.296887 6.054133 5.557143 18 S 5.178502 6.165902 4.702355 6.008709 5.143115 19 O 5.948483 6.506708 5.872534 6.816672 5.081169 11 12 13 14 15 11 H 0.000000 12 H 1.802470 0.000000 13 C 4.034971 2.739090 0.000000 14 H 3.753203 2.183953 1.080120 0.000000 15 H 5.113639 3.752389 1.082157 1.803500 0.000000 16 H 5.585986 4.879987 2.654996 3.734281 2.460235 17 O 6.506235 5.504207 3.656123 4.485745 3.259686 18 S 5.970720 5.090150 3.957629 4.611682 3.892850 19 O 5.815708 4.830801 4.318497 4.671082 4.391310 16 17 18 19 16 H 0.000000 17 O 2.488691 0.000000 18 S 3.319558 1.407845 0.000000 19 O 4.447761 2.627714 1.405111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4000530 0.5651887 0.5023025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0840330952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000157 -0.000039 0.000044 Rot= 1.000000 -0.000040 -0.000067 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) = -0.142238638222E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749933 0.000473685 -0.000253476 2 6 -0.000053983 -0.000125516 -0.000692063 3 6 -0.000060007 -0.000195984 0.000354419 4 6 -0.000603041 -0.001325617 0.002249237 5 6 -0.000785707 0.001073832 -0.003708922 6 6 0.000272704 -0.000558388 -0.000380721 7 1 0.000022940 0.000436192 0.000836642 8 1 0.000525272 0.000327900 0.000235459 9 1 -0.000175910 -0.000366293 0.000706869 10 6 -0.000319168 0.001022156 -0.000764035 11 1 0.000105549 0.000010615 -0.000118365 12 1 0.000206685 -0.001057635 0.001018332 13 6 -0.000005899 0.000001921 -0.000390096 14 1 -0.000196565 -0.000047876 0.000011312 15 1 0.000105115 0.000149065 0.000373027 16 1 0.000461396 0.000003865 0.000672328 17 8 -0.000053907 0.000286724 0.000407899 18 16 -0.000147208 -0.000157134 -0.000365370 19 8 -0.000048197 0.000048488 -0.000192475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708922 RMS 0.000751677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt218 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 48.18916 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418727 -0.262295 2.510628 2 6 0 1.528067 0.641324 1.349744 3 6 0 1.366352 0.024030 0.007099 4 6 0 0.763006 -1.320044 -0.037046 5 6 0 0.583796 -2.053309 1.076275 6 6 0 0.968908 -1.526689 2.383467 7 1 0 1.716476 0.148153 3.479189 8 1 0 0.155954 -3.052267 1.049295 9 1 0 0.882187 -2.196641 3.238689 10 6 0 1.737098 1.956015 1.523175 11 1 0 1.857789 2.414950 2.493562 12 1 0 1.795385 2.663738 0.712967 13 6 0 1.763140 0.629278 -1.123428 14 1 0 2.242035 1.596430 -1.148867 15 1 0 1.645500 0.188728 -2.102112 16 1 0 0.471555 -1.688802 -1.024096 17 8 0 -1.488758 -0.696236 -2.132556 18 16 0 -2.177269 0.248455 -1.349027 19 8 0 -2.436770 1.629144 -1.362230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475173 0.000000 3 C 2.520394 1.486574 0.000000 4 C 2.835392 2.521006 1.473943 0.000000 5 C 2.441763 2.868358 2.463913 1.345094 0.000000 6 C 1.348035 2.466074 2.865278 2.438029 1.460956 7 H 1.093266 2.193912 3.491905 3.927928 3.450129 8 H 3.393233 3.951655 3.466242 2.132896 1.087057 9 H 2.135331 3.469772 3.950819 3.393092 2.187605 10 C 2.448944 1.342455 2.483648 3.757087 4.195772 11 H 2.713063 2.136068 3.484324 4.642490 4.857684 12 H 3.454726 2.137078 2.765932 4.183162 4.883695 13 C 3.757644 2.484349 1.342333 2.445476 3.664126 14 H 4.186240 2.768581 2.139047 3.453910 4.584933 15 H 4.640282 3.483381 2.133968 2.705492 4.031884 16 H 3.927637 3.490103 2.190392 1.093249 2.134718 17 O 5.495537 4.797574 3.639857 3.138588 4.053853 18 S 5.299905 4.600786 3.800881 3.581438 4.336322 19 O 5.782857 4.904134 4.349159 4.548888 5.350756 6 7 8 9 10 6 C 0.000000 7 H 2.136483 0.000000 8 H 2.183643 4.310719 0.000000 9 H 1.089844 2.500387 2.460276 0.000000 10 C 3.668712 2.663603 5.273278 4.573665 0.000000 11 H 4.042122 2.475843 5.905303 4.772188 1.080204 12 H 4.586210 3.739837 5.955969 5.553061 1.077361 13 C 4.192531 4.627931 4.567006 5.271619 2.960645 14 H 4.883863 4.877768 5.549237 5.957116 2.743004 15 H 4.849830 5.581899 4.759639 5.898880 4.034154 16 H 3.447481 5.020339 2.501518 4.312523 4.623297 17 O 5.208094 6.517530 4.287206 6.059940 5.550220 18 S 5.194332 6.203465 4.700068 6.032073 5.146608 19 O 5.965583 6.548444 5.869692 6.842555 5.084641 11 12 13 14 15 11 H 0.000000 12 H 1.798975 0.000000 13 C 4.034874 2.740879 0.000000 14 H 3.752987 2.192047 1.079523 0.000000 15 H 5.110905 3.751374 1.079697 1.801708 0.000000 16 H 5.579995 4.869755 2.655476 3.734021 2.462800 17 O 6.502294 5.492906 3.653788 4.488070 3.256940 18 S 5.978369 5.086000 3.965192 4.624645 3.896699 19 O 5.824763 4.825760 4.323887 4.683781 4.391713 16 17 18 19 16 H 0.000000 17 O 2.461036 0.000000 18 S 3.297698 1.407269 0.000000 19 O 4.425094 2.626694 1.404927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4055721 0.5638736 0.5007858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0916286392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000251 -0.000092 0.000447 Rot= 1.000000 -0.000053 -0.000080 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142201041117E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361835 -0.000710737 0.000186351 2 6 0.000033255 -0.000680153 0.001396690 3 6 -0.000279048 -0.000264256 0.000089534 4 6 -0.000223665 0.001005947 -0.000901284 5 6 0.000352671 0.000181479 0.002645072 6 6 0.000898036 0.000948885 0.000261875 7 1 -0.000886789 -0.000607965 -0.001881282 8 1 -0.000290605 -0.000663664 -0.000193710 9 1 -0.000198815 0.000430902 -0.000663461 10 6 0.000020266 -0.000679940 0.001316740 11 1 -0.000035545 -0.000061856 -0.000190720 12 1 0.000151680 0.000937071 -0.000964503 13 6 0.000278493 0.000152120 0.000421564 14 1 -0.000047312 0.000330243 -0.000102222 15 1 -0.000116684 -0.000259442 -0.000803477 16 1 0.000291853 -0.000268792 -0.000441960 17 8 0.000213178 -0.000186998 0.000063743 18 16 -0.000400231 0.000146758 -0.000087560 19 8 -0.000122573 0.000250399 -0.000151388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645072 RMS 0.000673961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt219 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27708 NET REACTION COORDINATE UP TO THIS POINT = 48.46624 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434668 -0.267963 2.509069 2 6 0 1.532820 0.639273 1.353343 3 6 0 1.368130 0.023267 0.009432 4 6 0 0.754566 -1.316059 -0.032592 5 6 0 0.582675 -2.051225 1.082472 6 6 0 0.984470 -1.529932 2.386226 7 1 0 1.735490 0.138895 3.468001 8 1 0 0.142831 -3.047851 1.054672 9 1 0 0.903649 -2.201510 3.238170 10 6 0 1.728465 1.956027 1.530203 11 1 0 1.848321 2.413360 2.500098 12 1 0 1.768910 2.672165 0.718013 13 6 0 1.772568 0.625693 -1.120303 14 1 0 2.260035 1.589331 -1.145690 15 1 0 1.651734 0.186249 -2.101703 16 1 0 0.451751 -1.681363 -1.018490 17 8 0 -1.489782 -0.696704 -2.129866 18 16 0 -2.184710 0.250925 -1.355912 19 8 0 -2.442568 1.631915 -1.373027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472553 0.000000 3 C 2.517424 1.487508 0.000000 4 C 2.832152 2.519885 1.473778 0.000000 5 C 2.437436 2.866169 2.464116 1.346619 0.000000 6 C 1.345487 2.464343 2.865095 2.439114 1.460466 7 H 1.084241 2.182483 3.479945 3.915770 3.437493 8 H 3.392917 3.951728 3.467801 2.134353 1.089724 9 H 2.133582 3.466767 3.948433 3.391774 2.184639 10 C 2.447576 1.342907 2.485588 3.754645 4.191822 11 H 2.713058 2.135878 3.485190 4.638900 4.852221 12 H 3.458895 2.142903 2.771168 4.183089 4.883687 13 C 3.753017 2.485274 1.342680 2.447416 3.665235 14 H 4.181869 2.770671 2.140644 3.456402 4.586054 15 H 4.638172 3.486648 2.136325 2.709808 4.035857 16 H 3.925238 3.489936 2.191378 1.094138 2.137283 17 O 5.500540 4.801427 3.641788 3.133570 4.055727 18 S 5.320453 4.616374 3.812960 3.584126 4.347877 19 O 5.806304 4.921600 4.361234 4.550713 5.361631 6 7 8 9 10 6 C 0.000000 7 H 2.125854 0.000000 8 H 2.187572 4.303031 0.000000 9 H 1.087822 2.494450 2.462276 0.000000 10 C 3.665817 2.656517 5.270594 4.569747 0.000000 11 H 4.038411 2.474421 5.901083 4.768038 1.078989 12 H 4.588671 3.739119 5.956178 5.554510 1.083578 13 C 4.190890 4.614204 4.569626 5.267294 2.965959 14 H 4.881731 4.864674 5.552260 5.952183 2.752714 15 H 4.850982 5.570535 4.764335 5.897056 4.040884 16 H 3.449466 5.008985 2.502143 4.312067 4.621303 17 O 5.216443 6.514347 4.281892 6.067023 5.548892 18 S 5.217159 6.216965 4.702157 6.054584 5.152666 19 O 5.989478 6.566645 5.871816 6.866983 5.092280 11 12 13 14 15 11 H 0.000000 12 H 1.802530 0.000000 13 C 4.038415 2.750903 0.000000 14 H 3.760359 2.210683 1.080216 0.000000 15 H 5.116175 3.760892 1.082062 1.803505 0.000000 16 H 5.576525 4.868630 2.660344 3.739453 2.470077 17 O 6.500154 5.484411 3.662087 4.500633 3.263361 18 S 5.984169 5.078846 3.981961 4.646642 3.908796 19 O 5.832966 4.815715 4.340936 4.708288 4.402752 16 17 18 19 16 H 0.000000 17 O 2.444230 0.000000 18 S 3.286110 1.407100 0.000000 19 O 4.413682 2.627370 1.404961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4087837 0.5612193 0.4985532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9836296447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000051 -0.000052 0.000157 Rot= 1.000000 -0.000038 -0.000026 -0.000021 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) = -0.142133176870E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448642 0.000213925 -0.000734995 2 6 -0.000075943 0.001024935 -0.001164022 3 6 0.000152915 0.000465355 -0.000168938 4 6 -0.000253189 -0.000067217 0.000161335 5 6 -0.000364425 -0.000292449 0.000077473 6 6 -0.000709399 -0.001965104 -0.001376639 7 1 0.000705552 0.001149270 0.002615221 8 1 0.000481859 0.000527673 0.000088812 9 1 -0.000118583 -0.000150022 0.000305182 10 6 -0.000439798 0.000443941 -0.001489433 11 1 0.000165034 0.000146449 0.000176916 12 1 0.000263361 -0.001371879 0.001251824 13 6 -0.000083948 -0.000261005 -0.000065852 14 1 -0.000239802 -0.000110063 0.000053448 15 1 0.000033749 0.000124949 0.000373520 16 1 0.000354033 -0.000102845 0.000072815 17 8 0.000253143 -0.000217398 0.000000462 18 16 -0.000496671 0.000333357 -0.000000008 19 8 -0.000076527 0.000108128 -0.000177123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615221 RMS 0.000682193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt220 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27447 NET REACTION COORDINATE UP TO THIS POINT = 48.74072 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455107 -0.274466 2.512262 2 6 0 1.534470 0.639265 1.355439 3 6 0 1.364913 0.025496 0.011757 4 6 0 0.742376 -1.310010 -0.028885 5 6 0 0.578439 -2.048791 1.086048 6 6 0 0.995750 -1.535708 2.384984 7 1 0 1.783047 0.127510 3.478154 8 1 0 0.136122 -3.042065 1.059607 9 1 0 0.925646 -2.211364 3.236087 10 6 0 1.719259 1.956850 1.532904 11 1 0 1.843082 2.413241 2.504063 12 1 0 1.753589 2.669375 0.727666 13 6 0 1.773468 0.623152 -1.117931 14 1 0 2.270551 1.582018 -1.142266 15 1 0 1.647827 0.183745 -2.098483 16 1 0 0.429240 -1.670074 -1.012380 17 8 0 -1.484840 -0.698392 -2.124446 18 16 0 -2.189675 0.252426 -1.361402 19 8 0 -2.443312 1.634136 -1.384005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476293 0.000000 3 C 2.520046 1.486924 0.000000 4 C 2.835095 2.518618 1.474035 0.000000 5 C 2.439439 2.865696 2.464814 1.347497 0.000000 6 C 1.348310 2.465906 2.864584 2.437601 1.457614 7 H 1.096392 2.197635 3.493014 3.930493 3.451020 8 H 3.392570 3.949062 3.466677 2.133629 1.087629 9 H 2.134438 3.468946 3.948772 3.392059 2.183953 10 C 2.451058 1.342263 2.483863 3.750448 4.188832 11 H 2.715577 2.135782 3.484474 4.635728 4.849724 12 H 3.455441 2.136225 2.766530 4.174976 4.875500 13 C 3.753048 2.484943 1.341754 2.446688 3.663999 14 H 4.179360 2.769319 2.138857 3.455251 4.583819 15 H 4.637463 3.485675 2.134994 2.708206 4.033490 16 H 3.927242 3.487284 2.190730 1.093144 2.137542 17 O 5.506547 4.797412 3.634346 3.118645 4.048205 18 S 5.344841 4.626027 3.817350 3.579628 4.352937 19 O 5.832780 4.931234 4.363307 4.544552 5.366198 6 7 8 9 10 6 C 0.000000 7 H 2.140362 0.000000 8 H 2.182818 4.313691 0.000000 9 H 1.088945 2.502810 2.459772 0.000000 10 C 3.667079 2.671058 5.264930 4.572161 0.000000 11 H 4.040588 2.485362 5.895806 4.771218 1.080173 12 H 4.582984 3.745281 5.945329 5.549710 1.075769 13 C 4.187592 4.622742 4.566879 5.264100 2.967931 14 H 4.877173 4.868422 5.548529 5.947141 2.756983 15 H 4.845947 5.578560 4.760739 5.892006 4.041779 16 H 3.446893 5.022847 2.502281 4.311483 4.614889 17 O 5.214344 6.538373 4.272998 6.069171 5.540106 18 S 5.232568 6.262541 4.703646 6.075557 5.153818 19 O 6.006691 6.616088 5.872953 6.890791 5.093084 11 12 13 14 15 11 H 0.000000 12 H 1.796997 0.000000 13 C 4.040805 2.755658 0.000000 14 H 3.764223 2.224015 1.080328 0.000000 15 H 5.117832 3.765191 1.081826 1.804800 0.000000 16 H 5.571156 4.859267 2.660258 3.739438 2.470064 17 O 6.494645 5.473922 3.657337 4.501989 3.254603 18 S 5.989497 5.074956 3.987884 4.659341 3.908251 19 O 5.839285 4.810909 4.344435 4.720345 4.399037 16 17 18 19 16 H 0.000000 17 O 2.417552 0.000000 18 S 3.267498 1.408221 0.000000 19 O 4.394026 2.628233 1.404978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4136184 0.5598848 0.4970381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9417571079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000268 -0.000171 0.000437 Rot= 1.000000 -0.000055 -0.000086 0.000001 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) = -0.141811885709E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832087 0.000308397 0.000809533 2 6 0.000092078 -0.001056676 0.001850190 3 6 -0.000457912 -0.000671617 0.000750289 4 6 -0.000108046 -0.000370321 0.001158640 5 6 -0.000443495 0.000731904 -0.001890087 6 6 0.001696551 0.002200747 0.001988952 7 1 -0.001587894 -0.001183849 -0.003361095 8 1 -0.000080796 -0.000478006 -0.000128218 9 1 -0.000132842 0.000100743 -0.000132977 10 6 0.000188468 -0.001259283 0.001845161 11 1 -0.000017458 -0.000099298 -0.000090971 12 1 0.000064550 0.001371459 -0.001618301 13 6 0.000358934 0.000364525 -0.000621533 14 1 -0.000281330 -0.000071225 -0.000161572 15 1 0.000063786 0.000190904 0.000178913 16 1 0.000201578 -0.000337974 -0.000365830 17 8 -0.000315637 0.000544137 0.000537078 18 16 -0.000016046 -0.000351128 -0.000539355 19 8 -0.000056576 0.000066561 -0.000208819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361095 RMS 0.000955344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt221 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27539 NET REACTION COORDINATE UP TO THIS POINT = 49.01611 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472033 -0.278399 2.513183 2 6 0 1.540131 0.636965 1.360523 3 6 0 1.364458 0.024540 0.016599 4 6 0 0.735013 -1.307379 -0.024013 5 6 0 0.575029 -2.046004 1.088863 6 6 0 1.013041 -1.537705 2.389918 7 1 0 1.800101 0.119108 3.467739 8 1 0 0.125969 -3.037385 1.066371 9 1 0 0.952470 -2.218280 3.238762 10 6 0 1.717221 1.954819 1.539727 11 1 0 1.845421 2.409786 2.510947 12 1 0 1.732870 2.673759 0.728972 13 6 0 1.775100 0.622475 -1.112673 14 1 0 2.274405 1.578727 -1.136665 15 1 0 1.650760 0.185001 -2.091538 16 1 0 0.409524 -1.663058 -1.008236 17 8 0 -1.487023 -0.697704 -2.124425 18 16 0 -2.196797 0.253848 -1.369449 19 8 0 -2.448235 1.635765 -1.396116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473483 0.000000 3 C 2.517196 1.487298 0.000000 4 C 2.835377 2.519053 1.473723 0.000000 5 C 2.440846 2.864183 2.461728 1.345234 0.000000 6 C 1.346002 2.463061 2.862996 2.440781 1.463887 7 H 1.084812 2.185433 3.479812 3.919389 3.442029 8 H 3.393693 3.948066 3.465727 2.133728 1.088575 9 H 2.135310 3.467788 3.947444 3.394515 2.189568 10 C 2.448469 1.341721 2.484016 3.748593 4.185029 11 H 2.713994 2.135316 3.484608 4.634258 4.846678 12 H 3.459289 2.141153 2.767953 4.172789 4.873016 13 C 3.748367 2.484375 1.342166 2.447712 3.661654 14 H 4.173021 2.768036 2.138579 3.455044 4.580342 15 H 4.631429 3.483279 2.133532 2.709326 4.031071 16 H 3.930216 3.489899 2.193211 1.095968 2.138192 17 O 5.517176 4.805191 3.638208 3.117832 4.049097 18 S 5.368280 4.643722 3.828347 3.583732 4.360692 19 O 5.857912 4.950124 4.373606 4.547288 5.373143 6 7 8 9 10 6 C 0.000000 7 H 2.127485 0.000000 8 H 2.188083 4.304965 0.000000 9 H 1.089673 2.496856 2.464410 0.000000 10 C 3.662844 2.663445 5.261012 4.570156 0.000000 11 H 4.036111 2.482884 5.891942 4.769284 1.080138 12 H 4.584030 3.745878 5.942485 5.553388 1.083717 13 C 4.185123 4.608056 4.567542 5.261331 2.968791 14 H 4.872369 4.853451 5.547759 5.942150 2.759524 15 H 4.843331 5.561673 4.762473 5.888588 4.040143 16 H 3.453607 5.014396 2.504631 4.317414 4.614241 17 O 5.228309 6.537940 4.272825 6.084986 5.543380 18 S 5.257904 6.276283 4.707512 6.104499 5.164895 19 O 6.032031 6.633678 5.876112 6.921023 5.106074 11 12 13 14 15 11 H 0.000000 12 H 1.804933 0.000000 13 C 4.041046 2.757029 0.000000 14 H 3.765602 2.230014 1.079027 0.000000 15 H 5.115704 3.762438 1.079361 1.800885 0.000000 16 H 5.570863 4.855628 2.664463 3.742118 2.475789 17 O 6.499873 5.465926 3.661687 4.506234 3.259744 18 S 6.003754 5.069677 3.997222 4.669169 3.915334 19 O 5.856597 4.803652 4.352431 4.730106 4.403418 16 17 18 19 16 H 0.000000 17 O 2.403055 0.000000 18 S 3.255443 1.406847 0.000000 19 O 4.381720 2.626679 1.404859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4193036 0.5570425 0.4944638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8583042840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000015 -0.000049 0.000264 Rot= 1.000000 -0.000045 -0.000055 -0.000024 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) = -0.141930576888E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033709 -0.000588125 -0.001257284 2 6 -0.000216842 -0.000214198 -0.000535738 3 6 -0.000002964 0.000162670 0.000019168 4 6 -0.000527789 0.000388597 -0.001217491 5 6 0.000771197 -0.000236876 0.003281946 6 6 -0.001041867 -0.002178384 -0.002152888 7 1 0.000632810 0.001044264 0.002096940 8 1 0.000139558 0.000147823 0.000037060 9 1 -0.000171674 0.000438847 -0.000680901 10 6 -0.000193283 0.001721078 -0.000879609 11 1 0.000092397 0.000048815 -0.000389590 12 1 0.000325222 -0.001244616 0.001414632 13 6 0.000132661 -0.000105980 0.000701954 14 1 0.000056563 0.000528011 -0.000024901 15 1 -0.000235454 -0.000328199 -0.000945686 16 1 0.000674039 0.000143501 0.000739339 17 8 0.000365374 -0.000477501 -0.000166000 18 16 -0.000638589 0.000542943 0.000104254 19 8 -0.000127649 0.000207331 -0.000145207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281946 RMS 0.000882666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt222 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 49.28419 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489422 -0.284755 2.512555 2 6 0 1.543736 0.636039 1.363227 3 6 0 1.364266 0.024955 0.019403 4 6 0 0.726645 -1.303626 -0.017871 5 6 0 0.576351 -2.045636 1.097246 6 6 0 1.024688 -1.543192 2.388729 7 1 0 1.840095 0.110059 3.470038 8 1 0 0.118239 -3.033384 1.075200 9 1 0 0.976045 -2.224769 3.236121 10 6 0 1.709066 1.956030 1.544688 11 1 0 1.837725 2.409510 2.515624 12 1 0 1.717714 2.674207 0.741510 13 6 0 1.779038 0.620479 -1.108946 14 1 0 2.289282 1.573171 -1.128583 15 1 0 1.646779 0.185708 -2.092534 16 1 0 0.394503 -1.655945 -0.996469 17 8 0 -1.487337 -0.699207 -2.121333 18 16 0 -2.203726 0.256632 -1.376367 19 8 0 -2.451784 1.639040 -1.408374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473692 0.000000 3 C 2.515431 1.487110 0.000000 4 C 2.832487 2.517413 1.474136 0.000000 5 C 2.436698 2.863208 2.463717 1.347833 0.000000 6 C 1.347210 2.463760 2.861487 2.436790 1.456497 7 H 1.093446 2.191606 3.484328 3.924766 3.445897 8 H 3.391326 3.947109 3.467093 2.134719 1.089036 9 H 2.133250 3.466155 3.944522 3.391043 2.183261 10 C 2.450740 1.342623 2.484840 3.745944 4.182891 11 H 2.716687 2.135333 3.484449 4.630386 4.842642 12 H 3.456035 2.137973 2.768556 4.169177 4.868899 13 C 3.744141 2.483394 1.341587 2.449521 3.663592 14 H 4.165279 2.764629 2.137872 3.457090 4.580852 15 H 4.631732 3.486503 2.136804 2.714588 4.037253 16 H 3.923297 3.484550 2.190402 1.091834 2.137422 17 O 5.523204 4.807540 3.638516 3.113132 4.053509 18 S 5.390377 4.657552 3.838283 3.587059 4.375847 19 O 5.882838 4.965074 4.382472 4.549197 5.387447 6 7 8 9 10 6 C 0.000000 7 H 2.137138 0.000000 8 H 2.183502 4.310600 0.000000 9 H 1.088571 2.500544 2.461559 0.000000 10 C 3.664059 2.670534 5.257889 4.569173 0.000000 11 H 4.037448 2.489656 5.886982 4.768454 1.079313 12 H 4.580401 3.746292 5.936857 5.547353 1.077473 13 C 4.181417 4.607749 4.569405 5.255458 2.971592 14 H 4.866456 4.846626 5.548913 5.932923 2.762174 15 H 4.843326 5.566445 4.767969 5.886837 4.045652 16 H 3.445201 5.015794 2.503093 4.310055 4.607810 17 O 5.230988 6.556687 4.271309 6.090805 5.541388 18 S 5.276170 6.313606 4.714436 6.127262 5.170150 19 O 6.052310 6.675097 5.882577 6.946249 5.112116 11 12 13 14 15 11 H 0.000000 12 H 1.797762 0.000000 13 C 4.042472 2.765094 0.000000 14 H 3.766114 2.244152 1.080905 0.000000 15 H 5.120242 3.772196 1.083497 1.807502 0.000000 16 H 5.562878 4.849915 2.666776 3.746308 2.482184 17 O 6.497810 5.463346 3.665474 4.517975 3.256775 18 S 6.009643 5.070283 4.008280 4.688474 3.917182 19 O 5.864408 4.803987 4.361992 4.749771 4.402098 16 17 18 19 16 H 0.000000 17 O 2.392068 0.000000 18 S 3.248549 1.407771 0.000000 19 O 4.373550 2.627902 1.404852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4229534 0.5547731 0.4922044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.7508026944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000296 -0.000093 0.000487 Rot= 1.000000 -0.000052 -0.000064 -0.000021 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) = -0.141826966452E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253038 0.000574990 0.001690204 2 6 -0.000153591 0.000376244 0.000322548 3 6 -0.000357302 -0.000365562 0.000479649 4 6 0.000303104 -0.000313036 0.001781603 5 6 -0.001402736 -0.000042758 -0.002994489 6 6 0.001616385 0.000961442 0.002229345 7 1 -0.001160021 -0.000696427 -0.001723914 8 1 0.000407123 0.000056484 -0.000134227 9 1 -0.000317157 -0.000043383 0.000085560 10 6 -0.000010431 -0.001387433 0.000789275 11 1 0.000095973 0.000071734 0.000226294 12 1 0.000150943 0.000694615 -0.001015673 13 6 0.000302157 0.000112053 -0.001288996 14 1 -0.000450809 -0.000311385 -0.000332583 15 1 0.000182652 0.000520233 0.001044947 16 1 -0.000033879 -0.000502708 -0.000939901 17 8 -0.000132257 0.000240909 0.000304382 18 16 -0.000207427 -0.000086242 -0.000330666 19 8 -0.000085765 0.000140231 -0.000193361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994489 RMS 0.000865286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt223 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 49.55334 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505205 -0.288661 2.519843 2 6 0 1.548318 0.634981 1.368415 3 6 0 1.362461 0.025848 0.024640 4 6 0 0.724948 -1.302164 -0.012348 5 6 0 0.577766 -2.045440 1.100639 6 6 0 1.039089 -1.546181 2.396048 7 1 0 1.854594 0.102325 3.471603 8 1 0 0.122887 -3.033115 1.080843 9 1 0 0.989351 -2.230195 3.239179 10 6 0 1.712752 1.953400 1.549531 11 1 0 1.847890 2.407250 2.520233 12 1 0 1.712766 2.672294 0.743152 13 6 0 1.772248 0.621075 -1.105108 14 1 0 2.280623 1.573049 -1.129203 15 1 0 1.639861 0.185542 -2.084742 16 1 0 0.385590 -1.652284 -0.993633 17 8 0 -1.492666 -0.698507 -2.125567 18 16 0 -2.210554 0.258479 -1.385468 19 8 0 -2.455825 1.641090 -1.419600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476739 0.000000 3 C 2.518994 1.487050 0.000000 4 C 2.836896 2.517335 1.473570 0.000000 5 C 2.441424 2.863272 2.462470 1.346425 0.000000 6 C 1.346828 2.464307 2.863463 2.441024 1.462929 7 H 1.086642 2.191102 3.482757 3.922576 3.444510 8 H 3.393163 3.945818 3.465453 2.133948 1.087571 9 H 2.133800 3.467194 3.944896 3.391692 2.185609 10 C 2.451820 1.340922 2.482630 3.743517 4.180959 11 H 2.717604 2.134799 3.483490 4.629765 4.843027 12 H 3.459330 2.137438 2.764534 4.164479 4.865494 13 C 3.746892 2.483678 1.341100 2.447409 3.660930 14 H 4.169266 2.766648 2.137336 3.454612 4.578797 15 H 4.630896 3.483485 2.133528 2.710195 4.031374 16 H 3.931605 3.487519 2.192552 1.095750 2.139504 17 O 5.543919 4.820134 3.646893 3.122164 4.063167 18 S 5.418273 4.674906 3.848241 3.596977 4.389021 19 O 5.910407 4.981812 4.390233 4.556360 5.398591 6 7 8 9 10 6 C 0.000000 7 H 2.130596 0.000000 8 H 2.186359 4.306452 0.000000 9 H 1.086839 2.498663 2.460458 0.000000 10 C 3.662988 2.672257 5.254777 4.569539 0.000000 11 H 4.037227 2.493558 5.886005 4.770731 1.080048 12 H 4.580550 3.750907 5.932406 5.548682 1.080303 13 C 4.182417 4.606752 4.566386 5.255045 2.970815 14 H 4.868100 4.848912 5.545888 5.934207 2.764555 15 H 4.841205 5.561115 4.762551 5.882439 4.042100 16 H 3.453730 5.017465 2.505824 4.314534 4.607602 17 O 5.251032 6.570677 4.282694 6.106306 5.551006 18 S 5.302531 6.335689 4.728872 6.149817 5.184526 19 O 6.077194 6.698610 5.894926 6.968522 5.127408 11 12 13 14 15 11 H 0.000000 12 H 1.801811 0.000000 13 C 4.042183 2.761721 0.000000 14 H 3.768492 2.244218 1.079481 0.000000 15 H 5.117134 3.766462 1.080230 1.802444 0.000000 16 H 5.564656 4.845595 2.665222 3.743301 2.478169 17 O 6.510645 5.465038 3.666374 4.515575 3.255140 18 S 6.028490 5.074443 4.009089 4.686623 3.914077 19 O 5.884832 4.808121 4.360727 4.745829 4.397235 16 17 18 19 16 H 0.000000 17 O 2.391404 0.000000 18 S 3.247232 1.406745 0.000000 19 O 4.370515 2.626743 1.404612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4279026 0.5514467 0.4891429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5766446439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000129 -0.000143 0.000293 Rot= 1.000000 -0.000030 -0.000062 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142104367638E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453558 0.000159383 -0.002429024 2 6 0.000047101 -0.002180698 0.001339795 3 6 -0.000413187 -0.000656659 0.001081044 4 6 -0.000655488 -0.000519793 -0.000160061 5 6 0.000868475 0.000877865 0.001382645 6 6 -0.000423395 -0.000039329 -0.002250503 7 1 0.000258689 0.000735028 0.000909701 8 1 -0.000043785 -0.000304806 -0.000067585 9 1 -0.000060811 -0.000436064 0.000537451 10 6 0.000076532 0.001254432 0.000473296 11 1 0.000071632 0.000031565 -0.000212924 12 1 0.000211028 0.000000920 0.000128623 13 6 0.000615036 0.000476279 -0.000537956 14 1 -0.000086164 0.000405586 -0.000156683 15 1 -0.000175582 -0.000123334 -0.000569518 16 1 0.000551029 0.000034882 0.000720670 17 8 0.000409621 -0.000515672 -0.000175271 18 16 -0.000634011 0.000419821 0.000138949 19 8 -0.000163162 0.000380593 -0.000152648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429024 RMS 0.000741470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt224 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25494 NET REACTION COORDINATE UP TO THIS POINT = 49.80829 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513966 -0.290378 2.519007 2 6 0 1.557776 0.631905 1.375588 3 6 0 1.362288 0.025918 0.030942 4 6 0 0.723376 -1.301933 -0.005487 5 6 0 0.583862 -2.045955 1.108310 6 6 0 1.047998 -1.548086 2.397128 7 1 0 1.877849 0.099974 3.474252 8 1 0 0.126804 -3.033775 1.088862 9 1 0 1.015091 -2.237112 3.246323 10 6 0 1.722493 1.950680 1.558948 11 1 0 1.865436 2.400430 2.530994 12 1 0 1.715122 2.673246 0.753819 13 6 0 1.761770 0.623961 -1.100951 14 1 0 2.269125 1.576522 -1.127095 15 1 0 1.620075 0.187808 -2.081582 16 1 0 0.381269 -1.651105 -0.983013 17 8 0 -1.495611 -0.699521 -2.128188 18 16 0 -2.218508 0.260596 -1.394416 19 8 0 -2.462391 1.643491 -1.433946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469671 0.000000 3 C 2.512671 1.487786 0.000000 4 C 2.832198 2.518595 1.474016 0.000000 5 C 2.436639 2.861972 2.461570 1.346691 0.000000 6 C 1.346778 2.460849 2.859213 2.436910 1.457514 7 H 1.094203 2.188559 3.482481 3.925142 3.446316 8 H 3.390541 3.945518 3.465161 2.133724 1.088609 9 H 2.137204 3.467768 3.947217 3.396163 2.189428 10 C 2.446944 1.341610 2.483798 3.745021 4.180029 11 H 2.713692 2.134783 3.484498 4.630932 4.841157 12 H 3.455346 2.139725 2.766837 4.166792 4.865827 13 C 3.741860 2.484939 1.341053 2.446910 3.660157 14 H 4.165289 2.767984 2.137235 3.454395 4.578153 15 H 4.626591 3.486134 2.134344 2.708056 4.029745 16 H 3.924121 3.487020 2.191555 1.092939 2.137892 17 O 5.551700 4.834492 3.654544 3.129323 4.075784 18 S 5.435974 4.697990 3.861193 3.609058 4.408752 19 O 5.931029 5.007847 4.403477 4.567837 5.418001 6 7 8 9 10 6 C 0.000000 7 H 2.136574 0.000000 8 H 2.183446 4.310062 0.000000 9 H 1.094062 2.501654 2.465434 0.000000 10 C 3.660444 2.667891 5.254712 4.570038 0.000000 11 H 4.034464 2.486361 5.884996 4.768813 1.080547 12 H 4.578773 3.748195 5.933389 5.551057 1.081845 13 C 4.178973 4.606574 4.565898 5.257571 2.972673 14 H 4.865642 4.848266 5.545705 5.936597 2.766518 15 H 4.837298 5.562505 4.760270 5.884965 4.046191 16 H 3.446810 5.017295 2.503836 4.316528 4.607961 17 O 5.260085 6.588381 4.293062 6.128064 5.565494 18 S 5.321390 6.364736 4.745528 6.183135 5.206748 19 O 6.098042 6.731310 5.911456 7.004061 5.154127 11 12 13 14 15 11 H 0.000000 12 H 1.804265 0.000000 13 C 4.044455 2.764402 0.000000 14 H 3.771393 2.246678 1.079567 0.000000 15 H 5.121695 3.771729 1.082564 1.805779 0.000000 16 H 5.564705 4.847243 2.663760 3.741970 2.474489 17 O 6.527963 5.476342 3.662970 4.511739 3.239911 18 S 6.055272 5.090111 4.007588 4.684225 3.900284 19 O 5.918090 4.826834 4.358195 4.741929 4.382349 16 17 18 19 16 H 0.000000 17 O 2.395750 0.000000 18 S 3.253105 1.408129 0.000000 19 O 4.375398 2.627992 1.404792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4332132 0.5482256 0.4859928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.4227455582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000378 -0.000093 0.000607 Rot= 1.000000 -0.000046 -0.000104 -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) = -0.141846921154E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001978445 -0.000910085 0.004193732 2 6 -0.000907750 0.000827414 -0.002328543 3 6 -0.000663319 -0.000388834 0.000814679 4 6 0.000219653 0.000096008 0.000756106 5 6 -0.001157958 -0.000848586 -0.001113482 6 6 0.001468292 -0.001343698 0.003391197 7 1 -0.001331769 -0.000782837 -0.001761595 8 1 0.000190138 -0.000117394 -0.000106565 9 1 -0.000566985 0.001744740 -0.002155219 10 6 0.000216679 0.001479841 -0.000096063 11 1 -0.000054670 0.000062938 -0.000526884 12 1 0.000387354 -0.000638728 0.000753297 13 6 0.000544730 0.000123344 -0.001337691 14 1 -0.000121280 0.000255039 -0.000282133 15 1 0.000039884 0.000477869 0.000411626 16 1 0.000103171 -0.000310437 -0.000447547 17 8 -0.000268553 0.000476872 0.000533270 18 16 0.000023710 -0.000401060 -0.000505213 19 8 -0.000099772 0.000197594 -0.000192974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193732 RMS 0.001117476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt225 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27825 NET REACTION COORDINATE UP TO THIS POINT = 50.08654 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526362 -0.295183 2.528366 2 6 0 1.560213 0.632804 1.375892 3 6 0 1.356872 0.027632 0.033492 4 6 0 0.721929 -1.302927 -0.000407 5 6 0 0.588131 -2.050588 1.113459 6 6 0 1.058699 -1.552285 2.406421 7 1 0 1.881593 0.094423 3.476398 8 1 0 0.135611 -3.040267 1.094855 9 1 0 1.015632 -2.232467 3.248119 10 6 0 1.731674 1.949715 1.562992 11 1 0 1.880496 2.394715 2.536412 12 1 0 1.733515 2.670965 0.767393 13 6 0 1.742905 0.629102 -1.100221 14 1 0 2.245080 1.584684 -1.125632 15 1 0 1.590766 0.196702 -2.081777 16 1 0 0.377767 -1.653964 -0.978985 17 8 0 -1.497883 -0.699706 -2.132125 18 16 0 -2.221086 0.262625 -1.401901 19 8 0 -2.464259 1.645582 -1.444595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480035 0.000000 3 C 2.521376 1.486479 0.000000 4 C 2.838548 2.518725 1.474683 0.000000 5 C 2.442065 2.866078 2.465013 1.348182 0.000000 6 C 1.346805 2.467411 2.866328 2.443033 1.463383 7 H 1.084779 2.192091 3.483302 3.922446 3.443486 8 H 3.394793 3.949673 3.468425 2.135817 1.088387 9 H 2.128839 3.465773 3.944404 3.391641 2.184631 10 C 2.452278 1.341142 2.484804 3.747464 4.184757 11 H 2.713122 2.133945 3.484519 4.631446 4.843110 12 H 3.455717 2.134106 2.769058 4.171888 4.870804 13 C 3.750712 2.482846 1.340183 2.446369 3.662597 14 H 4.171590 2.762742 2.134688 3.453175 4.579760 15 H 4.636758 3.485197 2.134866 2.708481 4.033004 16 H 3.932819 3.488973 2.193518 1.095121 2.140067 17 O 5.570447 4.840839 3.656302 3.136186 4.087806 18 S 5.459076 4.706526 3.862300 3.616141 4.423764 19 O 5.956177 5.017693 4.404946 4.575061 5.433452 6 7 8 9 10 6 C 0.000000 7 H 2.129238 0.000000 8 H 2.187781 4.306562 0.000000 9 H 1.083033 2.493275 2.462422 0.000000 10 C 3.664460 2.669401 5.259894 4.565415 0.000000 11 H 4.033740 2.484938 5.887422 4.760812 1.080610 12 H 4.580134 3.741551 5.939587 5.541932 1.073864 13 C 4.186062 4.609832 4.567933 5.256003 2.972684 14 H 4.870674 4.850946 5.547124 5.933960 2.761437 15 H 4.846233 5.566718 4.763028 5.885528 4.046883 16 H 3.454704 5.016850 2.506250 4.313925 4.613157 17 O 5.278390 6.595986 4.308124 6.133037 5.577039 18 S 5.343613 6.376368 4.764127 6.190680 5.221224 19 O 6.121103 6.746013 5.930035 7.012166 5.171454 11 12 13 14 15 11 H 0.000000 12 H 1.796481 0.000000 13 C 4.044925 2.767178 0.000000 14 H 3.768241 2.241707 1.079798 0.000000 15 H 5.122781 3.776259 1.083314 1.807992 0.000000 16 H 5.568484 4.857253 2.662835 3.741284 2.472343 17 O 6.540958 5.496414 3.651474 4.499026 3.216494 18 S 6.072816 5.113200 3.992310 4.665920 3.872569 19 O 5.940245 4.854442 4.341895 4.720522 4.352985 16 17 18 19 16 H 0.000000 17 O 2.399668 0.000000 18 S 3.256717 1.407953 0.000000 19 O 4.379601 2.628109 1.404822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367171 0.5459255 0.4833425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.2489203637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000120 -0.000007 0.000376 Rot= 1.000000 -0.000053 -0.000061 -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) = -0.141896842624E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935496 0.001281306 -0.004889205 2 6 0.000012280 -0.003571157 0.003324357 3 6 -0.001549628 -0.001912276 0.001879162 4 6 -0.000047163 -0.001339590 0.002105059 5 6 0.000868101 0.002081582 -0.000072710 6 6 -0.000374037 0.001114170 -0.004048951 7 1 0.000617042 0.001060979 0.001591470 8 1 0.000212392 0.000162183 -0.000048556 9 1 -0.000223143 -0.001933887 0.001864763 10 6 0.000746709 -0.001023474 0.002591253 11 1 -0.000125227 0.000024604 -0.000215513 12 1 -0.000096010 0.002072664 -0.002275705 13 6 0.000570675 0.000809828 -0.002406179 14 1 -0.000026833 0.000211953 -0.000624878 15 1 0.000317609 0.000580062 0.000779009 16 1 0.000353120 0.000116415 0.000591690 17 8 -0.000152971 0.000381210 0.000462956 18 16 -0.000086194 -0.000240469 -0.000408100 19 8 -0.000081225 0.000123895 -0.000199922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889205 RMS 0.001496038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt226 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26985 NET REACTION COORDINATE UP TO THIS POINT = 50.35639 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523228 -0.292320 2.526390 2 6 0 1.568064 0.629031 1.380770 3 6 0 1.353865 0.026675 0.036720 4 6 0 0.727990 -1.306820 0.005363 5 6 0 0.594170 -2.051739 1.116653 6 6 0 1.055488 -1.550151 2.405412 7 1 0 1.885667 0.096557 3.485317 8 1 0 0.151413 -3.045359 1.099486 9 1 0 1.017159 -2.236454 3.255465 10 6 0 1.748442 1.945000 1.569113 11 1 0 1.906993 2.383954 2.544517 12 1 0 1.743019 2.680013 0.768255 13 6 0 1.720657 0.637376 -1.100098 14 1 0 2.201931 1.601398 -1.133795 15 1 0 1.560356 0.210292 -2.080439 16 1 0 0.386072 -1.661485 -0.971670 17 8 0 -1.499339 -0.699754 -2.134495 18 16 0 -2.222216 0.262618 -1.405466 19 8 0 -2.463891 1.645666 -1.452263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470830 0.000000 3 C 2.515730 1.488350 0.000000 4 C 2.831464 2.518926 1.473401 0.000000 5 C 2.438455 2.864395 2.462356 1.344536 0.000000 6 C 1.347425 2.462003 2.861138 2.434481 1.457842 7 H 1.096416 2.193973 3.490060 3.926800 3.448725 8 H 3.390745 3.948058 3.465942 2.133556 1.087938 9 H 2.137128 3.468283 3.949107 3.392787 2.188049 10 C 2.443911 1.341560 2.486743 3.749795 4.184613 11 H 2.703710 2.132823 3.485938 4.632403 4.841247 12 H 3.460362 2.147629 2.779709 4.184151 4.881671 13 C 3.748963 2.485571 1.341584 2.446902 3.662553 14 H 4.176573 2.769535 2.137539 3.453681 4.582011 15 H 4.634314 3.486456 2.135115 2.710172 4.033820 16 H 3.924813 3.489634 2.191657 1.094207 2.134642 17 O 5.570077 4.850951 3.658230 3.147780 4.096414 18 S 5.458553 4.718432 3.863150 3.627298 4.432760 19 O 5.956726 5.031529 4.406071 4.585843 5.442598 6 7 8 9 10 6 C 0.000000 7 H 2.137063 0.000000 8 H 2.181385 4.309461 0.000000 9 H 1.093194 2.500015 2.460099 0.000000 10 C 3.660008 2.665973 5.260678 4.567616 0.000000 11 H 4.027603 2.473407 5.886222 4.758721 1.081311 12 H 4.587730 3.751936 5.951706 5.557404 1.087035 13 C 4.185250 4.620146 4.567629 5.265429 2.972429 14 H 4.875713 4.868344 5.548380 5.949656 2.762142 15 H 4.845298 5.576415 4.764064 5.895211 4.045221 16 H 3.444589 5.020381 2.501971 4.312486 4.617181 17 O 5.278359 6.608681 4.322670 6.143767 5.591021 18 S 5.343432 6.389213 4.780336 6.201870 5.238765 19 O 6.122167 6.760036 5.946171 7.025046 5.192501 11 12 13 14 15 11 H 0.000000 12 H 1.808217 0.000000 13 C 4.045797 2.768322 0.000000 14 H 3.772183 2.234235 1.078007 0.000000 15 H 5.122029 3.774645 1.081280 1.800813 0.000000 16 H 5.571566 4.870036 2.661273 3.737651 2.472218 17 O 6.557859 5.510142 3.636794 4.471700 3.192623 18 S 6.095310 5.127568 3.972398 4.630250 3.842679 19 O 5.968580 4.868128 4.318694 4.676888 4.318504 16 17 18 19 16 H 0.000000 17 O 2.414925 0.000000 18 S 3.270095 1.407194 0.000000 19 O 4.392096 2.626175 1.404784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4412229 0.5451734 0.4821297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.2470808305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000097 0.000140 0.000342 Rot= 1.000000 -0.000061 -0.000087 -0.000083 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) = -0.141999308992E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763533 -0.001484986 0.004118538 2 6 -0.000954461 0.000527111 -0.001891628 3 6 -0.000372752 0.000466674 0.001100675 4 6 -0.000032086 0.000638072 -0.002300412 5 6 -0.000428372 -0.001626303 0.001516439 6 6 0.001598583 -0.000373117 0.003350822 7 1 -0.001610889 -0.000898238 -0.003007725 8 1 -0.000302134 -0.000314662 -0.000326191 9 1 -0.000394806 0.001507608 -0.001783788 10 6 0.000510656 0.003294173 -0.001414331 11 1 -0.000201511 0.000244038 -0.000915777 12 1 0.000342566 -0.002913074 0.002526802 13 6 -0.000974978 0.000218730 -0.000587698 14 1 0.000795863 0.000714732 0.000013579 15 1 0.000209968 -0.000268694 -0.000050101 16 1 0.000325178 0.000031683 -0.000232422 17 8 0.000290254 -0.000285111 0.000080299 18 16 -0.000398235 0.000184054 -0.000068816 19 8 -0.000166378 0.000337309 -0.000128264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118538 RMS 0.001351111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt227 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27333 NET REACTION COORDINATE UP TO THIS POINT = 50.62972 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519195 -0.294114 2.532199 2 6 0 1.567103 0.628922 1.382418 3 6 0 1.349129 0.029405 0.039645 4 6 0 0.730206 -1.308929 0.004056 5 6 0 0.603081 -2.057829 1.119865 6 6 0 1.057840 -1.552649 2.413119 7 1 0 1.863501 0.099794 3.483468 8 1 0 0.167464 -3.055128 1.097258 9 1 0 1.012565 -2.234515 3.262064 10 6 0 1.764062 1.943523 1.567007 11 1 0 1.930500 2.387920 2.536897 12 1 0 1.784526 2.660947 0.769547 13 6 0 1.699137 0.645547 -1.099918 14 1 0 2.171230 1.617051 -1.136520 15 1 0 1.528449 0.217885 -2.078881 16 1 0 0.395725 -1.665548 -0.974438 17 8 0 -1.499120 -0.701091 -2.136678 18 16 0 -2.221748 0.263920 -1.408398 19 8 0 -2.463516 1.646815 -1.457286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475224 0.000000 3 C 2.519209 1.486597 0.000000 4 C 2.836171 2.521021 1.474948 0.000000 5 C 2.438164 2.866514 2.465767 1.349830 0.000000 6 C 1.345711 2.465957 2.867250 2.443426 1.461000 7 H 1.085644 2.186834 3.482736 3.921119 3.439567 8 H 3.392555 3.951269 3.468317 2.135645 1.088521 9 H 2.134135 3.469848 3.952542 3.398684 2.188130 10 C 2.449199 1.342029 2.483716 3.753680 4.190302 11 H 2.713392 2.135170 3.483798 4.639254 4.851258 12 H 3.451048 2.133544 2.765383 4.178216 4.877026 13 C 3.756011 2.485901 1.341917 2.444906 3.665654 14 H 4.187744 2.772439 2.140055 3.455260 4.588584 15 H 4.639428 3.485834 2.134440 2.703142 4.033256 16 H 3.929316 3.491631 2.193219 1.093849 2.140791 17 O 5.574430 4.853317 3.658214 3.149936 4.106708 18 S 5.462084 4.719880 3.860438 3.630828 4.445479 19 O 5.961979 5.034473 4.403757 4.590404 5.456199 6 7 8 9 10 6 C 0.000000 7 H 2.127276 0.000000 8 H 2.186711 4.303960 0.000000 9 H 1.089816 2.494416 2.464546 0.000000 10 C 3.665770 2.661212 5.268424 4.570991 0.000000 11 H 4.037937 2.477096 5.899798 4.768162 1.079758 12 H 4.580807 3.732441 5.949437 5.547442 1.072874 13 C 4.193419 4.618690 4.568216 5.271909 2.966723 14 H 4.887389 4.872480 5.552846 5.960252 2.753439 15 H 4.851219 5.573682 4.759491 5.899669 4.040524 16 H 3.453504 5.014353 2.504987 4.318815 4.621329 17 O 5.288085 6.598082 4.333282 6.148687 5.599965 18 S 5.353467 6.375465 4.796116 6.206139 5.249835 19 O 6.133234 6.747401 5.962887 7.029945 5.206419 11 12 13 14 15 11 H 0.000000 12 H 1.794262 0.000000 13 C 4.039284 2.750278 0.000000 14 H 3.761140 2.207340 1.080755 0.000000 15 H 5.116258 3.761339 1.081849 1.805236 0.000000 16 H 5.578136 4.867116 2.656274 3.735525 2.459711 17 O 6.568605 5.525557 3.621761 4.454836 3.164495 18 S 6.108836 5.151642 3.951472 4.604686 3.809940 19 O 5.984155 4.902358 4.296269 4.645928 4.285325 16 17 18 19 16 H 0.000000 17 O 2.423100 0.000000 18 S 3.280599 1.408485 0.000000 19 O 4.402289 2.627603 1.404721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4424853 0.5445748 0.4809360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1933267621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000005 0.000000 -0.000069 Rot= 1.000000 0.000014 -0.000065 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142668467730E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068843 0.001090907 -0.001580686 2 6 -0.000324205 -0.001369807 0.000685840 3 6 -0.001536479 -0.000979679 -0.000031242 4 6 0.000866648 -0.001896848 0.004225504 5 6 0.000354833 0.002075466 -0.002605098 6 6 -0.000336853 -0.001931195 -0.001412823 7 1 0.000572346 0.000944848 0.001692886 8 1 0.000020445 0.000222014 0.000041769 9 1 -0.000236846 0.000340208 -0.000662161 10 6 0.001638244 -0.001888059 0.002427325 11 1 -0.000477398 0.000073106 0.000245467 12 1 -0.000359946 0.002508913 -0.002654762 13 6 -0.000783948 0.001242128 -0.000559211 14 1 0.000289163 -0.000651480 -0.000065088 15 1 0.000555624 0.000020309 0.000101136 16 1 0.000083540 -0.000026801 0.000261460 17 8 -0.000338131 0.000685201 0.000718342 18 16 0.000205112 -0.000794510 -0.000637483 19 8 -0.000123306 0.000335279 -0.000191175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225504 RMS 0.001221915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt228 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26706 NET REACTION COORDINATE UP TO THIS POINT = 50.89678 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513264 -0.291466 2.536026 2 6 0 1.570374 0.628242 1.385005 3 6 0 1.345888 0.029981 0.041081 4 6 0 0.744034 -1.314067 0.008562 5 6 0 0.608757 -2.060102 1.118024 6 6 0 1.049155 -1.550828 2.412235 7 1 0 1.851823 0.105007 3.494980 8 1 0 0.180225 -3.061486 1.093491 9 1 0 0.984396 -2.224959 3.259345 10 6 0 1.784600 1.940130 1.569048 11 1 0 1.956179 2.386652 2.536063 12 1 0 1.804612 2.661911 0.758300 13 6 0 1.681278 0.653813 -1.099193 14 1 0 2.146530 1.628504 -1.136525 15 1 0 1.505466 0.226051 -2.077714 16 1 0 0.418133 -1.672648 -0.972336 17 8 0 -1.503383 -0.700837 -2.140081 18 16 0 -2.221568 0.263063 -1.409984 19 8 0 -2.464898 1.645605 -1.459774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474440 0.000000 3 C 2.521130 1.488100 0.000000 4 C 2.832932 2.519920 1.473007 0.000000 5 C 2.440683 2.867608 2.464064 1.343791 0.000000 6 C 1.347855 2.464795 2.865201 2.434502 1.458867 7 H 1.091515 2.192027 3.491564 3.923784 3.447148 8 H 3.395719 3.953680 3.467493 2.132704 1.089501 9 H 2.131030 3.463709 3.946221 3.384537 2.180262 10 C 2.447181 1.341945 2.485120 3.756021 4.193791 11 H 2.714497 2.136771 3.485871 4.642508 4.857984 12 H 3.459426 2.140896 2.766204 4.182742 4.884350 13 C 3.759867 2.486804 1.342340 2.445015 3.664926 14 H 4.192248 2.773192 2.140808 3.454989 4.588415 15 H 4.642681 3.486602 2.133823 2.702645 4.030300 16 H 3.926268 3.489815 2.187849 1.094053 2.134493 17 O 5.579760 4.862166 3.661954 3.169164 4.113877 18 S 5.461453 4.724843 3.858323 3.646149 4.449568 19 O 5.961916 5.040954 4.402829 4.605748 5.461196 6 7 8 9 10 6 C 0.000000 7 H 2.135042 0.000000 8 H 2.185455 4.311388 0.000000 9 H 1.084547 2.497338 2.457110 0.000000 10 C 3.665874 2.661092 5.274120 4.565677 0.000000 11 H 4.042496 2.477159 5.909081 4.768067 1.078861 12 H 4.588397 3.745585 5.958881 5.550629 1.085670 13 C 4.194061 4.629978 4.567764 5.269709 2.963916 14 H 4.889384 4.884540 5.552958 5.960152 2.747404 15 H 4.850274 5.584759 4.756123 5.896030 4.039166 16 H 3.445047 5.017214 2.500623 4.304977 4.623638 17 O 5.287864 6.607624 4.343177 6.137246 5.616331 18 S 5.347633 6.377787 4.805062 6.186363 5.266552 19 O 6.128475 6.749601 5.972651 7.010634 5.226733 11 12 13 14 15 11 H 0.000000 12 H 1.805321 0.000000 13 C 4.036507 2.738238 0.000000 14 H 3.754853 2.185222 1.080683 0.000000 15 H 5.114517 3.750450 1.082310 1.806565 0.000000 16 H 5.581430 4.868862 2.650292 3.729868 2.451369 17 O 6.585399 5.536380 3.613944 4.444639 3.148997 18 S 6.126540 5.163918 3.934652 4.584702 3.786557 19 O 6.005147 4.917463 4.278370 4.622775 4.261546 16 17 18 19 16 H 0.000000 17 O 2.449545 0.000000 18 S 3.302504 1.406390 0.000000 19 O 4.422699 2.625475 1.404676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4433628 0.5440826 0.4801383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1662171538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000072 0.000219 -0.000039 Rot= 1.000000 0.000030 -0.000011 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143117648389E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282752 -0.000489208 -0.000123530 2 6 0.000282319 -0.000918083 0.000190312 3 6 0.000017490 0.000809832 0.001205583 4 6 -0.000277533 0.001188667 -0.003210977 5 6 -0.000134400 -0.002028939 0.002097568 6 6 0.000603308 0.002149620 -0.000011736 7 1 -0.000518038 -0.000338235 -0.001070687 8 1 0.000053874 0.000405159 0.000053857 9 1 0.000136976 -0.001361757 0.001631615 10 6 0.000777000 0.001954495 -0.002461186 11 1 -0.000282755 0.000125520 0.000121829 12 1 -0.000071306 -0.001594761 0.002163288 13 6 -0.000941931 0.000592041 -0.000386639 14 1 0.000072391 -0.000614515 -0.000090786 15 1 0.000673297 0.000247312 0.000189838 16 1 0.000077296 -0.000318114 -0.000227111 17 8 0.000755344 -0.000820904 -0.000287874 18 16 -0.000746983 0.000557419 0.000331396 19 8 -0.000193595 0.000454451 -0.000114759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210977 RMS 0.001007234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt229 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27067 NET REACTION COORDINATE UP TO THIS POINT = 51.16745 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499700 -0.288950 2.536007 2 6 0 1.570455 0.626812 1.385258 3 6 0 1.342575 0.030517 0.042562 4 6 0 0.749250 -1.318390 0.004542 5 6 0 0.617579 -2.066274 1.119192 6 6 0 1.045080 -1.550275 2.416051 7 1 0 1.822067 0.112606 3.494874 8 1 0 0.202944 -3.071090 1.093275 9 1 0 0.979411 -2.227265 3.271047 10 6 0 1.802857 1.937834 1.565406 11 1 0 1.976839 2.381796 2.534213 12 1 0 1.845393 2.655189 0.763622 13 6 0 1.662943 0.663136 -1.098097 14 1 0 2.111908 1.644025 -1.135124 15 1 0 1.491803 0.242237 -2.075829 16 1 0 0.433986 -1.684705 -0.975949 17 8 0 -1.500137 -0.703272 -2.138304 18 16 0 -2.220927 0.264018 -1.409808 19 8 0 -2.465310 1.646865 -1.462918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472362 0.000000 3 C 2.518733 1.486717 0.000000 4 C 2.833943 2.522809 1.474121 0.000000 5 C 2.438110 2.869055 2.466026 1.348745 0.000000 6 C 1.346109 2.465413 2.867203 2.440627 1.459745 7 H 1.088390 2.185908 3.486417 3.921874 3.441246 8 H 3.391660 3.953457 3.467381 2.134420 1.087313 9 H 2.137299 3.471496 3.956334 3.398394 2.187995 10 C 2.447966 1.343593 2.483700 3.761566 4.199628 11 H 2.713034 2.136637 3.484125 4.647321 4.861605 12 H 3.453811 2.139237 2.767969 4.191308 4.891438 13 C 3.760297 2.485342 1.343111 2.444810 3.668629 14 H 4.193852 2.771321 2.140613 3.454211 4.591435 15 H 4.642333 3.483276 2.134169 2.704605 4.037530 16 H 3.926539 3.494277 2.192005 1.093133 2.137502 17 O 5.569548 4.859336 3.657272 3.167002 4.117496 18 S 5.451449 4.724256 3.855185 3.650528 4.459060 19 O 5.954837 5.043809 4.402163 4.612979 5.473472 6 7 8 9 10 6 C 0.000000 7 H 2.129023 0.000000 8 H 2.184447 4.304086 0.000000 9 H 1.092541 2.497030 2.461226 0.000000 10 C 3.669431 2.656064 5.279389 4.575513 0.000000 11 H 4.042688 2.469018 5.912443 4.772969 1.079797 12 H 4.588785 3.731623 5.966287 5.556569 1.076691 13 C 4.198831 4.628583 4.569263 5.283092 2.956125 14 H 4.894131 4.885298 5.553577 5.973590 2.733989 15 H 4.856917 5.581989 4.762617 5.911858 4.028696 16 H 3.449227 5.014514 2.501427 4.316114 4.631963 17 O 5.285611 6.590552 4.353177 6.142621 5.621625 18 S 5.347491 6.358037 4.823227 6.193469 5.276779 19 O 6.131145 6.731660 5.992729 7.020357 5.241436 11 12 13 14 15 11 H 0.000000 12 H 1.796389 0.000000 13 C 4.030633 2.732683 0.000000 14 H 3.745209 2.167653 1.079390 0.000000 15 H 5.105435 3.742972 1.078149 1.798462 0.000000 16 H 5.589103 4.883938 2.652850 3.731112 2.458011 17 O 6.590859 5.558148 3.599191 4.423013 3.138406 18 S 6.136900 5.193887 3.916747 4.555583 3.772058 19 O 6.020786 4.955437 4.259493 4.588941 4.243510 16 17 18 19 16 H 0.000000 17 O 2.460714 0.000000 18 S 3.321795 1.409217 0.000000 19 O 4.443244 2.628849 1.405280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4425259 0.5444028 0.4798418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1430961388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000181 0.000038 0.000156 Rot= 1.000000 -0.000046 -0.000005 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143413583729E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028554 0.000296253 0.000776139 2 6 0.000142697 0.001219746 -0.000670145 3 6 -0.000918470 -0.000003019 -0.000832354 4 6 0.000680217 -0.001335404 0.002889306 5 6 0.000854492 0.001657218 -0.001731286 6 6 -0.000565724 -0.002078466 0.000459684 7 1 0.000234445 0.000350460 0.000665151 8 1 -0.000449591 -0.000337651 -0.000043372 9 1 0.000193492 0.001255366 -0.001608470 10 6 0.001124703 -0.001992055 0.001410164 11 1 -0.000414661 -0.000026272 0.000117610 12 1 -0.000361987 0.000950741 -0.001288012 13 6 -0.000884226 0.000676149 0.001457357 14 1 0.000622586 0.000106041 0.000159670 15 1 0.000021720 -0.000922824 -0.001449418 16 1 -0.000079480 0.000023565 -0.000229568 17 8 -0.000696877 0.001281438 0.001091971 18 16 0.000510811 -0.000920545 -0.000954821 19 8 0.000014410 -0.000200741 -0.000219607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889306 RMS 0.000969478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt230 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27462 NET REACTION COORDINATE UP TO THIS POINT = 51.44207 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490274 -0.286390 2.540222 2 6 0 1.571371 0.626736 1.385321 3 6 0 1.337443 0.032313 0.041725 4 6 0 0.762527 -1.323814 0.006627 5 6 0 0.626853 -2.069121 1.118312 6 6 0 1.038618 -1.549253 2.417720 7 1 0 1.800352 0.119985 3.502057 8 1 0 0.217769 -3.078575 1.090974 9 1 0 0.960406 -2.219131 3.271540 10 6 0 1.822838 1.933514 1.568652 11 1 0 1.996724 2.375154 2.537376 12 1 0 1.873790 2.652908 0.762313 13 6 0 1.643818 0.669856 -1.099465 14 1 0 2.092511 1.652608 -1.136399 15 1 0 1.462139 0.246540 -2.081489 16 1 0 0.455837 -1.693121 -0.977461 17 8 0 -1.502127 -0.702359 -2.138378 18 16 0 -2.220851 0.263899 -1.410683 19 8 0 -2.465649 1.646391 -1.467164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474507 0.000000 3 C 2.523373 1.487720 0.000000 4 C 2.832837 2.521839 1.473378 0.000000 5 C 2.438330 2.868981 2.465766 1.345263 0.000000 6 C 1.346783 2.466698 2.869843 2.437297 1.458860 7 H 1.089227 2.188561 3.492258 3.921691 3.442604 8 H 3.393506 3.955781 3.468748 2.133484 1.089539 9 H 2.133325 3.468437 3.955105 3.391224 2.184067 10 C 2.445919 1.343323 2.486298 3.764886 4.201699 11 H 2.709301 2.136614 3.485947 4.648688 4.862290 12 H 3.456518 2.141254 2.770277 4.197652 4.896850 13 C 3.766337 2.486216 1.342625 2.444348 3.668071 14 H 4.199993 2.771836 2.140902 3.454628 4.591638 15 H 4.652420 3.489305 2.137634 2.704755 4.037166 16 H 3.927219 3.494123 2.189313 1.094932 2.136092 17 O 5.569272 4.861002 3.654552 3.180552 4.123909 18 S 5.448386 4.725488 3.850270 3.664716 4.466343 19 O 5.953496 5.047168 4.398353 4.627667 5.482088 6 7 8 9 10 6 C 0.000000 7 H 2.131286 0.000000 8 H 2.184690 4.306817 0.000000 9 H 1.088054 2.496018 2.458662 0.000000 10 C 3.669548 2.650934 5.284454 4.570348 0.000000 11 H 4.041442 2.460683 5.916072 4.766592 1.078753 12 H 4.593043 3.731929 5.974974 5.555830 1.081807 13 C 4.202535 4.636902 4.569723 5.283841 2.957655 14 H 4.898404 4.893829 5.555172 5.975111 2.732934 15 H 4.862830 5.595211 4.761235 5.914912 4.037265 16 H 3.447838 5.016090 2.500917 4.311066 4.637226 17 O 5.284945 6.587649 4.362701 6.134483 5.634296 18 S 5.344935 6.350259 4.835006 6.181347 5.292965 19 O 6.130608 6.724718 6.005840 7.009667 5.262104 11 12 13 14 15 11 H 0.000000 12 H 1.800864 0.000000 13 C 4.032269 2.729761 0.000000 14 H 3.745380 2.157207 1.080968 0.000000 15 H 5.113774 3.747969 1.084700 1.807648 0.000000 16 H 5.592788 4.891357 2.647611 3.727984 2.448225 17 O 6.601191 5.573925 3.585985 4.412625 3.112960 18 S 6.150814 5.214917 3.898375 4.539696 3.743620 19 O 6.039885 4.981403 4.239876 4.570150 4.214795 16 17 18 19 16 H 0.000000 17 O 2.482531 0.000000 18 S 3.343990 1.407038 0.000000 19 O 4.463993 2.625934 1.405134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4432933 0.5439960 0.4792491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1115032734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000052 0.000040 -0.000012 Rot= 1.000000 0.000012 -0.000005 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143845015021E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433639 0.000449964 -0.000604382 2 6 0.000527382 0.000215321 0.000299714 3 6 0.000244290 0.000214727 0.000815910 4 6 -0.000460052 0.000562040 -0.001803189 5 6 0.000073067 -0.001473038 0.000895422 6 6 -0.000193220 0.000317564 0.000162205 7 1 0.000126174 0.000048624 0.000114442 8 1 0.000035863 0.000436025 -0.000042606 9 1 0.000249120 -0.000299650 0.000141703 10 6 0.000372791 -0.000326748 -0.001207973 11 1 -0.000093718 0.000153246 0.000312077 12 1 -0.000229956 -0.000580246 0.000655355 13 6 -0.000836609 0.000248434 -0.001339247 14 1 -0.000161114 -0.000627330 -0.000145257 15 1 0.000762857 0.000549407 0.001444340 16 1 0.000137519 -0.000023360 0.000363195 17 8 0.000467303 -0.000370319 -0.000001786 18 16 -0.000478231 0.000431340 0.000060525 19 8 -0.000109826 0.000073998 -0.000120448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803189 RMS 0.000574843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt231 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27349 NET REACTION COORDINATE UP TO THIS POINT = 51.71556 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482024 -0.283380 2.542036 2 6 0 1.575176 0.626020 1.387760 3 6 0 1.334689 0.033424 0.045669 4 6 0 0.768013 -1.326948 0.005102 5 6 0 0.634289 -2.074525 1.118429 6 6 0 1.034563 -1.548274 2.419232 7 1 0 1.782256 0.126482 3.507291 8 1 0 0.233611 -3.086185 1.087035 9 1 0 0.949391 -2.215482 3.274439 10 6 0 1.846236 1.929327 1.570293 11 1 0 2.026061 2.368417 2.541100 12 1 0 1.910845 2.647122 0.766665 13 6 0 1.624799 0.678626 -1.097667 14 1 0 2.059091 1.665964 -1.138411 15 1 0 1.452983 0.256252 -2.072093 16 1 0 0.473757 -1.702026 -0.977406 17 8 0 -1.499656 -0.703829 -2.136421 18 16 0 -2.222447 0.264448 -1.413013 19 8 0 -2.471256 1.646179 -1.474514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472426 0.000000 3 C 2.520698 1.486678 0.000000 4 C 2.834586 2.525339 1.474239 0.000000 5 C 2.439982 2.872412 2.466744 1.347683 0.000000 6 C 1.347316 2.466526 2.868039 2.438863 1.459194 7 H 1.090800 2.187426 3.491676 3.925108 3.445130 8 H 3.395774 3.958623 3.468253 2.133325 1.088570 9 H 2.133806 3.467751 3.953605 3.392780 2.183470 10 C 2.443973 1.343652 2.486082 3.770373 4.207592 11 H 2.707028 2.137624 3.486740 4.655071 4.868342 12 H 3.453066 2.140861 2.771859 4.204673 4.903803 13 C 3.767397 2.486479 1.344495 2.443872 3.670427 14 H 4.204597 2.774382 2.142892 3.454276 4.595067 15 H 4.645668 3.481701 2.132735 2.700082 4.035122 16 H 3.926274 3.496703 2.190816 1.092059 2.134725 17 O 5.563736 4.862401 3.652201 3.180679 4.126327 18 S 5.446617 4.732548 3.851538 3.672389 4.476598 19 O 5.956869 5.060331 4.404220 4.639138 5.496489 6 7 8 9 10 6 C 0.000000 7 H 2.132540 0.000000 8 H 2.186651 4.310124 0.000000 9 H 1.088026 2.496533 2.460732 0.000000 10 C 3.670588 2.646943 5.290506 4.570326 0.000000 11 H 4.042077 2.453414 5.922825 4.765410 1.080557 12 H 4.593495 3.725747 5.982186 5.555019 1.079455 13 C 4.204288 4.640614 4.569696 5.286525 2.954877 14 H 4.902836 4.901958 5.555889 5.980828 2.729789 15 H 4.858331 5.590598 4.758029 5.911723 4.027506 16 H 3.446054 5.016784 2.497095 4.309066 4.643403 17 O 5.281034 6.581174 4.366978 6.128649 5.645196 18 S 5.346043 6.345556 4.848629 6.179225 5.312826 19 O 6.136493 6.724599 6.022715 7.011833 5.290724 11 12 13 14 15 11 H 0.000000 12 H 1.799880 0.000000 13 C 4.032001 2.726267 0.000000 14 H 3.746109 2.148014 1.079400 0.000000 15 H 5.105997 3.739578 1.075837 1.796222 0.000000 16 H 5.599825 4.901234 2.647048 3.725931 2.447871 17 O 6.614271 5.593595 3.571052 4.390515 3.105475 18 S 6.173453 5.245211 3.882305 4.513449 3.734065 19 O 6.072285 5.022706 4.225617 4.542840 4.205787 16 17 18 19 16 H 0.000000 17 O 2.496812 0.000000 18 S 3.365456 1.408299 0.000000 19 O 4.486724 2.627673 1.405300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442162 0.5431916 0.4781108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0540821349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000301 0.000050 0.000212 Rot= 1.000000 -0.000028 -0.000011 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143865556835E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433392 -0.000676099 0.000894415 2 6 0.000362599 0.000938860 -0.000269698 3 6 -0.000134538 0.000767260 -0.001723591 4 6 0.000885867 -0.000236745 0.002106968 5 6 0.000432878 0.000903323 -0.000998362 6 6 -0.000391851 0.000432853 -0.000213759 7 1 -0.000094289 -0.000340961 -0.000417399 8 1 -0.000045074 0.000108933 0.000227000 9 1 0.000319114 -0.000264251 0.000199680 10 6 0.000528775 -0.000682096 0.000319787 11 1 -0.000247672 -0.000196841 -0.000391936 12 1 -0.000243491 0.000092327 -0.000209582 13 6 -0.000109764 0.000004063 0.003537135 14 1 0.000196920 0.000245048 0.000352540 15 1 -0.000515549 -0.001188228 -0.002568125 16 1 -0.000399903 -0.000009787 -0.000768528 17 8 -0.000235002 0.000615344 0.000621385 18 16 0.000148418 -0.000382683 -0.000523210 19 8 -0.000024047 -0.000130320 -0.000174721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537135 RMS 0.000823389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt232 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28297 NET REACTION COORDINATE UP TO THIS POINT = 51.99853 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468416 -0.281955 2.544917 2 6 0 1.574700 0.625012 1.387888 3 6 0 1.329796 0.035614 0.044184 4 6 0 0.780104 -1.330990 0.006335 5 6 0 0.644750 -2.077417 1.117454 6 6 0 1.028343 -1.548272 2.421260 7 1 0 1.753589 0.130994 3.511409 8 1 0 0.254602 -3.093051 1.087647 9 1 0 0.943220 -2.217574 3.279314 10 6 0 1.865295 1.924103 1.567620 11 1 0 2.045492 2.364155 2.535827 12 1 0 1.943534 2.638212 0.760816 13 6 0 1.607997 0.686183 -1.095977 14 1 0 2.035111 1.677366 -1.131486 15 1 0 1.420924 0.266600 -2.082456 16 1 0 0.489945 -1.708265 -0.982446 17 8 0 -1.497619 -0.703387 -2.132586 18 16 0 -2.223149 0.264934 -1.413031 19 8 0 -2.471500 1.646392 -1.479803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473976 0.000000 3 C 2.524626 1.487585 0.000000 4 C 2.831722 2.523096 1.473500 0.000000 5 C 2.437163 2.870726 2.467002 1.345385 0.000000 6 C 1.346296 2.467697 2.872292 2.437355 1.458441 7 H 1.089016 2.187555 3.494331 3.920537 3.440585 8 H 3.391054 3.956867 3.468920 2.133131 1.088401 9 H 2.135835 3.472256 3.961360 3.394854 2.186863 10 C 2.445264 1.343274 2.484754 3.769732 4.207677 11 H 2.708321 2.136359 3.484624 4.653347 4.868411 12 H 3.454870 2.140614 2.768347 4.204447 4.904201 13 C 3.769998 2.484840 1.341864 2.443253 3.669415 14 H 4.204287 2.768876 2.138929 3.452519 4.592302 15 H 4.660016 3.492190 2.141087 2.706656 4.041817 16 H 3.928620 3.498479 2.190989 1.097368 2.137713 17 O 5.554639 4.857729 3.643999 3.186988 4.128010 18 S 5.439862 4.732701 3.847010 3.685255 4.484954 19 O 5.953137 5.063457 4.400795 4.652562 5.506679 6 7 8 9 10 6 C 0.000000 7 H 2.129399 0.000000 8 H 2.182555 4.303028 0.000000 9 H 1.091544 2.495263 2.458468 0.000000 10 C 3.672407 2.646891 5.291176 4.575326 0.000000 11 H 4.044107 2.454379 5.923311 4.770746 1.078676 12 H 4.595791 3.726658 5.983869 5.560766 1.080280 13 C 4.207106 4.642998 4.569737 5.293100 2.948456 14 H 4.903094 4.901734 5.554426 5.984810 2.715675 15 H 4.871482 5.605388 4.764149 5.928566 4.033340 16 H 3.449737 5.017410 2.501660 4.315954 4.646345 17 O 5.275589 6.566676 4.376148 6.126918 5.648400 18 S 5.344316 6.331074 4.865049 6.181169 5.324706 19 O 6.137840 6.712675 6.040344 7.017104 5.307702 11 12 13 14 15 11 H 0.000000 12 H 1.798935 0.000000 13 C 4.024548 2.714899 0.000000 14 H 3.731082 2.124245 1.079876 0.000000 15 H 5.110612 3.739232 1.088204 1.808820 0.000000 16 H 5.602015 4.903442 2.645054 3.724547 2.444756 17 O 6.614948 5.601749 3.556728 4.376114 3.075920 18 S 6.182354 5.264912 3.867254 4.495221 3.705051 19 O 6.086352 5.049416 4.208517 4.520158 4.173486 16 17 18 19 16 H 0.000000 17 O 2.506594 0.000000 18 S 3.382277 1.407764 0.000000 19 O 4.502360 2.626030 1.405191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4452116 0.5432532 0.4778708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0776984912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000022 -0.000023 -0.000099 Rot= 1.000000 -0.000019 -0.000032 -0.000014 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) = -0.143792870347E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318487 0.000735593 -0.000188077 2 6 0.000331755 0.000125800 0.000068583 3 6 0.000283639 -0.001015903 0.001418926 4 6 -0.000735195 0.000206279 -0.002677903 5 6 0.000048012 -0.001018423 0.000792446 6 6 -0.000044498 -0.001044879 0.001100665 7 1 0.000305745 0.000181673 0.000292236 8 1 -0.000190914 -0.000116628 -0.000213607 9 1 0.000116002 0.000864244 -0.001211071 10 6 0.000148840 -0.000325390 -0.000276641 11 1 0.000042435 0.000152839 0.000421413 12 1 -0.000192616 -0.000079712 0.000039430 13 6 -0.001220848 -0.000164300 -0.003768385 14 1 0.000109457 -0.000076142 -0.000324458 15 1 0.000997123 0.001036800 0.003089063 16 1 0.000394140 0.000452644 0.001501683 17 8 0.000130978 0.000110268 0.000307068 18 16 -0.000101188 -0.000118450 -0.000245647 19 8 -0.000104379 0.000093685 -0.000125725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768385 RMS 0.000926794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt233 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27824 NET REACTION COORDINATE UP TO THIS POINT = 52.27677 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462055 -0.279404 2.548145 2 6 0 1.578685 0.624446 1.390192 3 6 0 1.326555 0.036308 0.047952 4 6 0 0.784755 -1.333586 0.004999 5 6 0 0.651984 -2.082337 1.117633 6 6 0 1.025736 -1.547893 2.423485 7 1 0 1.738242 0.136680 3.517907 8 1 0 0.269218 -3.101151 1.083287 9 1 0 0.930873 -2.210859 3.279171 10 6 0 1.886797 1.919881 1.570338 11 1 0 2.075268 2.356748 2.540846 12 1 0 1.976035 2.632573 0.763215 13 6 0 1.586774 0.694128 -1.096177 14 1 0 1.999717 1.691509 -1.135783 15 1 0 1.410313 0.273463 -2.070782 16 1 0 0.510741 -1.715614 -0.978946 17 8 0 -1.495093 -0.703692 -2.130248 18 16 0 -2.224652 0.265282 -1.415828 19 8 0 -2.475491 1.646243 -1.487497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473568 0.000000 3 C 2.523688 1.486972 0.000000 4 C 2.835071 2.526455 1.473771 0.000000 5 C 2.439907 2.873976 2.467371 1.347668 0.000000 6 C 1.347211 2.468300 2.871122 2.439892 1.459647 7 H 1.090799 2.188732 3.495733 3.925728 3.444606 8 H 3.395721 3.960930 3.468938 2.133722 1.088885 9 H 2.132386 3.467976 3.955642 3.392810 2.183242 10 C 2.444048 1.343703 2.485836 3.774895 4.212773 11 H 2.706544 2.138099 3.487052 4.659883 4.874090 12 H 3.453949 2.140926 2.770202 4.210043 4.910102 13 C 3.774176 2.487359 1.345166 2.442836 3.671995 14 H 4.212470 2.774246 2.143377 3.453798 4.597410 15 H 4.652186 3.482798 2.133610 2.698666 4.036192 16 H 3.925312 3.497027 2.188447 1.090494 2.133091 17 O 5.550866 4.858555 3.640584 3.186495 4.130294 18 S 5.440733 4.740055 3.847876 3.692108 4.494972 19 O 5.958086 5.075579 4.405116 4.662202 5.519973 6 7 8 9 10 6 C 0.000000 7 H 2.131481 0.000000 8 H 2.186563 4.309171 0.000000 9 H 1.086610 2.493949 2.460145 0.000000 10 C 3.673519 2.644787 5.297598 4.571315 0.000000 11 H 4.044937 2.448864 5.930848 4.766319 1.080860 12 H 4.597376 3.724830 5.990932 5.557089 1.080435 13 C 4.210634 4.650104 4.570575 5.292715 2.950049 14 H 4.910270 4.913521 5.557741 5.988549 2.718087 15 H 4.864532 5.599973 4.757969 5.918084 4.024362 16 H 3.445270 5.015919 2.496167 4.307359 4.648571 17 O 5.272925 6.562190 4.380343 6.117081 5.658150 18 S 5.347238 6.329519 4.878302 6.175081 5.344053 19 O 6.144662 6.714789 6.056410 7.014391 5.334303 11 12 13 14 15 11 H 0.000000 12 H 1.801637 0.000000 13 C 4.028755 2.714118 0.000000 14 H 3.737091 2.119518 1.080213 0.000000 15 H 5.103857 3.730548 1.076082 1.797909 0.000000 16 H 5.605427 4.908049 2.641675 3.721577 2.440853 17 O 6.628189 5.617075 3.538518 4.351971 3.065902 18 S 6.206352 5.291320 3.848773 4.467420 3.693508 19 O 6.118968 5.084746 4.190663 4.489236 4.162238 16 17 18 19 16 H 0.000000 17 O 2.524451 0.000000 18 S 3.405465 1.407680 0.000000 19 O 4.525294 2.626120 1.405386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4468231 0.5423923 0.4767250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0244883622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000253 0.000056 0.000218 Rot= 1.000000 -0.000022 -0.000014 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143909584170E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356631 -0.000146230 0.000158879 2 6 0.000148414 0.000439463 0.000190261 3 6 0.000327653 0.001156917 -0.001843461 4 6 0.001271701 -0.000315999 0.002706327 5 6 0.000334695 0.000882351 -0.000481883 6 6 -0.000424758 0.000755757 -0.001295208 7 1 0.000048302 -0.000232580 -0.000504188 8 1 0.000016339 0.000246237 0.000162702 9 1 0.000134611 -0.000712649 0.000714473 10 6 0.000455183 -0.000357901 0.000231379 11 1 -0.000250185 -0.000240575 -0.000610882 12 1 -0.000250527 -0.000100739 0.000212983 13 6 -0.000012387 0.000008923 0.004047512 14 1 0.000030211 -0.000116421 0.000241317 15 1 -0.000558307 -0.001055211 -0.002408442 16 1 -0.000829382 -0.000269154 -0.001430134 17 8 0.000097973 0.000082709 0.000250997 18 16 -0.000107803 0.000030035 -0.000227897 19 8 -0.000075102 -0.000054931 -0.000114735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047512 RMS 0.000907572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt234 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27759 NET REACTION COORDINATE UP TO THIS POINT = 52.55436 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452148 -0.277244 2.549424 2 6 0 1.581771 0.623434 1.391437 3 6 0 1.324258 0.037918 0.049108 4 6 0 0.795186 -1.336964 0.007427 5 6 0 0.660173 -2.084916 1.117021 6 6 0 1.019859 -1.546728 2.423189 7 1 0 1.717148 0.142077 3.519555 8 1 0 0.285934 -3.106562 1.081796 9 1 0 0.924727 -2.212006 3.280827 10 6 0 1.908552 1.914367 1.571586 11 1 0 2.099855 2.349119 2.540403 12 1 0 2.011648 2.625113 0.765788 13 6 0 1.570786 0.700820 -1.092450 14 1 0 1.971010 1.703015 -1.132549 15 1 0 1.382131 0.280863 -2.074833 16 1 0 0.518969 -1.720642 -0.983940 17 8 0 -1.491591 -0.703837 -2.126024 18 16 0 -2.227032 0.265881 -1.417893 19 8 0 -2.481346 1.645983 -1.495109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472738 0.000000 3 C 2.523344 1.486940 0.000000 4 C 2.831317 2.525344 1.473755 0.000000 5 C 2.438582 2.873988 2.467361 1.344939 0.000000 6 C 1.346997 2.467765 2.870544 2.435239 1.457771 7 H 1.089591 2.186074 3.494169 3.920793 3.442218 8 H 3.393969 3.960801 3.468762 2.131920 1.088602 9 H 2.134579 3.470046 3.958003 3.390815 2.183620 10 C 2.442873 1.343781 2.486042 3.775888 4.214184 11 H 2.705067 2.136942 3.485650 4.658899 4.874358 12 H 3.452256 2.140782 2.771230 4.213425 4.912660 13 C 3.772788 2.485117 1.342897 2.442099 3.670328 14 H 4.212786 2.772635 2.141763 3.453054 4.596442 15 H 4.658341 3.488873 2.138574 2.701421 4.038077 16 H 3.929235 3.502379 2.192764 1.098323 2.136978 17 O 5.541425 4.855897 3.634611 3.190895 4.129746 18 S 5.437918 4.746279 3.849119 3.706002 4.504219 19 O 5.960657 5.087895 4.410567 4.678809 5.532809 6 7 8 9 10 6 C 0.000000 7 H 2.130796 0.000000 8 H 2.184276 4.306355 0.000000 9 H 1.089580 2.495321 2.458459 0.000000 10 C 3.673443 2.640498 5.299293 4.573442 0.000000 11 H 4.044472 2.444635 5.931467 4.767915 1.078987 12 H 4.597269 3.719601 5.994168 5.559185 1.079397 13 C 4.208885 4.648033 4.568845 5.294100 2.946841 14 H 4.910070 4.913557 5.556512 5.991659 2.713101 15 H 4.868628 5.606128 4.758214 5.925091 4.030115 16 H 3.448140 5.018648 2.498468 4.312113 4.655637 17 O 5.264332 6.548598 4.384380 6.111235 5.664652 18 S 5.346192 6.320623 4.892526 6.176688 5.362606 19 O 6.148570 6.710882 6.073299 7.021038 5.361703 11 12 13 14 15 11 H 0.000000 12 H 1.798114 0.000000 13 C 4.024230 2.711146 0.000000 14 H 3.731571 2.110829 1.079899 0.000000 15 H 5.108152 3.736432 1.084910 1.804769 0.000000 16 H 5.610985 4.916831 2.642267 3.721819 2.437442 17 O 6.632839 5.631799 3.524129 4.332382 3.038179 18 S 6.223338 5.319854 3.836471 4.446384 3.668495 19 O 6.145500 5.124193 4.180340 4.467458 4.138368 16 17 18 19 16 H 0.000000 17 O 2.525984 0.000000 18 S 3.416886 1.408075 0.000000 19 O 4.538430 2.626656 1.405460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4487480 0.5417092 0.4758987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0248637551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000003 -0.000018 -0.000010 Rot= 1.000000 -0.000032 -0.000045 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144050785399E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457937 -0.000345029 0.000307519 2 6 0.000127317 0.000845892 -0.000076392 3 6 0.000392997 -0.000408331 0.000048223 4 6 -0.000358202 0.000409290 -0.003519983 5 6 -0.000130513 -0.001053510 0.000772842 6 6 0.000380521 -0.000150864 0.001132322 7 1 0.000216149 -0.000134706 0.000169784 8 1 -0.000160248 -0.000025467 0.000070913 9 1 -0.000031019 0.000336347 -0.000272234 10 6 0.000249276 -0.000777419 -0.000138845 11 1 -0.000063916 0.000076945 0.000317213 12 1 -0.000227374 0.000170429 -0.000308066 13 6 -0.001170289 -0.000119665 -0.001830267 14 1 0.000262669 -0.000171549 0.000031476 15 1 0.000534085 0.000458147 0.001512080 16 1 0.000488220 0.000849024 0.001858375 17 8 -0.000055165 0.000380311 0.000422452 18 16 0.000033221 -0.000166962 -0.000361445 19 8 -0.000029791 -0.000172884 -0.000135969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519983 RMS 0.000739752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt235 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 52.82999 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445098 -0.276945 2.553361 2 6 0 1.582872 0.622594 1.393114 3 6 0 1.317994 0.040189 0.049946 4 6 0 0.799089 -1.338299 0.005843 5 6 0 0.668207 -2.088735 1.117734 6 6 0 1.019413 -1.548061 2.427246 7 1 0 1.701601 0.143539 3.526171 8 1 0 0.302368 -3.113687 1.081918 9 1 0 0.919135 -2.210835 3.284507 10 6 0 1.927790 1.908901 1.572143 11 1 0 2.126768 2.341575 2.541654 12 1 0 2.039439 2.618137 0.763538 13 6 0 1.547019 0.708893 -1.093618 14 1 0 1.938083 1.715329 -1.133329 15 1 0 1.358105 0.289122 -2.070990 16 1 0 0.538580 -1.723740 -0.979637 17 8 0 -1.486339 -0.703874 -2.120669 18 16 0 -2.227859 0.266584 -1.420105 19 8 0 -2.481803 1.646325 -1.503871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474559 0.000000 3 C 2.526622 1.487768 0.000000 4 C 2.834369 2.526645 1.473580 0.000000 5 C 2.438682 2.874674 2.468747 1.347808 0.000000 6 C 1.346421 2.469546 2.874586 2.440437 1.459622 7 H 1.090395 2.189412 3.498854 3.924676 3.442604 8 H 3.393830 3.961859 3.470361 2.134636 1.088875 9 H 2.133341 3.470769 3.960882 3.394903 2.184669 10 C 2.444116 1.343729 2.486166 3.777774 4.215938 11 H 2.705819 2.137724 3.486990 4.662032 4.876740 12 H 3.455172 2.141732 2.770472 4.214969 4.915321 13 C 3.779249 2.488487 1.344379 2.441149 3.672752 14 H 4.219463 2.775456 2.142602 3.452487 4.598997 15 H 4.659680 3.487368 2.135871 2.697079 4.037093 16 H 3.923909 3.496537 2.186086 1.089770 2.132836 17 O 5.533728 4.850385 3.623463 3.185550 4.128821 18 S 5.438241 4.750011 3.845176 3.710982 4.513906 19 O 5.964952 5.095305 4.408229 4.685240 5.544912 6 7 8 9 10 6 C 0.000000 7 H 2.129443 0.000000 8 H 2.185233 4.306013 0.000000 9 H 1.088219 2.492736 2.459052 0.000000 10 C 3.675179 2.643084 5.301765 4.574036 0.000000 11 H 4.045812 2.445691 5.934572 4.768086 1.080162 12 H 4.600607 3.724234 5.997716 5.561416 1.081353 13 C 4.215293 4.656820 4.571021 5.299720 2.948099 14 H 4.916438 4.923148 5.558982 5.997524 2.712408 15 H 4.870737 5.609581 4.757575 5.926536 4.027486 16 H 3.445129 5.014145 2.497551 4.308713 4.651620 17 O 5.260701 6.539715 4.388991 6.105175 5.667427 18 S 5.351618 6.318342 4.907994 6.178555 5.377748 19 O 6.157621 6.712717 6.090619 7.026566 5.382873 11 12 13 14 15 11 H 0.000000 12 H 1.801613 0.000000 13 C 4.027029 2.708638 0.000000 14 H 3.732731 2.103198 1.080473 0.000000 15 H 5.106847 3.731364 1.080348 1.802679 0.000000 16 H 5.607906 4.913566 2.635838 3.716103 2.431930 17 O 6.638264 5.637865 3.500286 4.307441 3.013199 18 S 6.242106 5.339282 3.814700 4.419974 3.644626 19 O 6.171594 5.150456 4.156741 4.435928 4.111997 16 17 18 19 16 H 0.000000 17 O 2.538184 0.000000 18 S 3.436362 1.407988 0.000000 19 O 4.555752 2.625800 1.405415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4516103 0.5413410 0.4751449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0176260379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000129 -0.000015 0.000187 Rot= 1.000000 -0.000026 -0.000040 -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) = -0.144045419068E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069551 0.000855996 -0.000336870 2 6 0.000042638 0.000079374 0.000205590 3 6 0.000446841 0.000644640 -0.000340243 4 6 0.001177047 -0.000516936 0.003067422 5 6 0.000297325 0.000911886 -0.000443512 6 6 -0.000529408 -0.000381447 -0.001196344 7 1 0.000188406 0.000018074 -0.000357030 8 1 -0.000034679 0.000263105 -0.000046697 9 1 -0.000002811 -0.000149802 0.000094394 10 6 0.000291168 -0.000204663 -0.000254908 11 1 -0.000194243 -0.000098556 -0.000320063 12 1 -0.000268121 -0.000414693 0.000507135 13 6 -0.000462851 0.000118729 0.001748996 14 1 0.000075457 -0.000341502 0.000031469 15 1 -0.000028421 -0.000220770 -0.000534833 16 1 -0.000984398 -0.000590540 -0.001710567 17 8 -0.000044673 0.000263090 0.000322069 18 16 0.000045953 -0.000229024 -0.000330247 19 8 -0.000084782 -0.000006961 -0.000105761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067422 RMS 0.000663915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt236 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28099 NET REACTION COORDINATE UP TO THIS POINT = 53.11098 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442935 -0.275669 2.554583 2 6 0 1.588258 0.620959 1.395985 3 6 0 1.317116 0.040297 0.054697 4 6 0 0.807279 -1.341635 0.010734 5 6 0 0.674478 -2.090913 1.119363 6 6 0 1.017617 -1.547765 2.427053 7 1 0 1.694985 0.147165 3.526666 8 1 0 0.312953 -3.117162 1.081747 9 1 0 0.916315 -2.209774 3.284549 10 6 0 1.948664 1.903331 1.574567 11 1 0 2.153667 2.334292 2.542512 12 1 0 2.070110 2.609391 0.767882 13 6 0 1.530632 0.716576 -1.087563 14 1 0 1.910048 1.726766 -1.127399 15 1 0 1.336973 0.300039 -2.066733 16 1 0 0.537773 -1.727820 -0.981676 17 8 0 -1.484075 -0.702901 -2.118033 18 16 0 -2.232172 0.267393 -1.425250 19 8 0 -2.490625 1.646034 -1.514833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472212 0.000000 3 C 2.522914 1.486520 0.000000 4 C 2.830461 2.525990 1.473636 0.000000 5 C 2.438338 2.875024 2.467499 1.344660 0.000000 6 C 1.347363 2.468217 2.870490 2.434199 1.456986 7 H 1.089616 2.185330 3.494106 3.919990 3.441734 8 H 3.394140 3.962157 3.468821 2.131647 1.088715 9 H 2.133294 3.468606 3.956692 3.388719 2.181890 10 C 2.442178 1.343973 2.485912 3.778643 4.217196 11 H 2.705029 2.137691 3.485894 4.662092 4.878093 12 H 3.450974 2.140224 2.770538 4.216471 4.915708 13 C 3.775906 2.486056 1.344507 2.442484 3.672263 14 H 4.217218 2.773775 2.143151 3.453481 4.598830 15 H 4.658244 3.486625 2.137364 2.700286 4.038163 16 H 3.928510 3.503363 2.192642 1.098477 2.136560 17 O 5.530213 4.851820 3.622122 3.192168 4.131182 18 S 5.444300 4.762359 3.852176 3.726834 4.526067 19 O 5.977122 5.114775 4.420487 4.704221 5.560723 6 7 8 9 10 6 C 0.000000 7 H 2.130907 0.000000 8 H 2.183896 4.306213 0.000000 9 H 1.088034 2.494015 2.457587 0.000000 10 C 3.674731 2.638022 5.303185 4.572463 0.000000 11 H 4.046518 2.441817 5.936363 4.767619 1.079199 12 H 4.598101 3.716741 5.998293 5.557806 1.078893 13 C 4.212238 4.652133 4.570141 5.296817 2.944499 14 H 4.914582 4.919523 5.558298 5.995760 2.708004 15 H 4.869341 5.606929 4.758026 5.925567 4.025392 16 H 3.447043 5.017953 2.497705 4.310018 4.659426 17 O 5.256431 6.533885 4.392785 6.100855 5.675512 18 S 5.356880 6.321273 4.921170 6.183166 5.399499 19 O 6.168191 6.721804 6.106579 7.036232 5.414599 11 12 13 14 15 11 H 0.000000 12 H 1.797769 0.000000 13 C 4.022763 2.704896 0.000000 14 H 3.727826 2.096840 1.079827 0.000000 15 H 5.103951 3.729027 1.081564 1.801753 0.000000 16 H 5.615316 4.921424 2.640465 3.720019 2.434807 17 O 6.646682 5.650842 3.487870 4.290071 2.994467 18 S 6.265045 5.366975 3.804536 4.401872 3.626481 19 O 6.205255 5.190294 4.149332 4.418432 4.094729 16 17 18 19 16 H 0.000000 17 O 2.535673 0.000000 18 S 3.442416 1.407505 0.000000 19 O 4.564903 2.625736 1.405515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4555065 0.5396832 0.4734068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9930598801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000082 0.000048 0.000158 Rot= 1.000000 -0.000033 -0.000061 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) = -0.144073459028E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404464 -0.000758498 0.000491980 2 6 0.000333001 0.001007931 -0.000151128 3 6 0.000428580 0.000553403 -0.001595460 4 6 -0.000474211 0.000705914 -0.003975556 5 6 -0.000248892 -0.001433384 0.000656852 6 6 0.000650877 0.000732458 0.001109995 7 1 0.000163118 -0.000159874 0.000220177 8 1 -0.000170792 -0.000008597 0.000080221 9 1 -0.000146798 -0.000147408 0.000378666 10 6 0.000244980 -0.000901936 0.000083873 11 1 -0.000175127 -0.000007702 0.000238210 12 1 -0.000201486 0.000394291 -0.000498743 13 6 -0.000904075 -0.000583759 0.000963347 14 1 0.000261196 -0.000098987 0.000156672 15 1 0.000085453 -0.000165369 0.000050733 16 1 0.000611262 0.000864739 0.001879147 17 8 0.000235950 -0.000070273 0.000102206 18 16 -0.000234144 0.000236418 -0.000092696 19 8 -0.000054429 -0.000159365 -0.000098499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975556 RMS 0.000786702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt237 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 53.38580 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438095 -0.275470 2.558434 2 6 0 1.590792 0.620070 1.397789 3 6 0 1.309769 0.043512 0.054338 4 6 0 0.807075 -1.341082 0.007349 5 6 0 0.678787 -2.093178 1.118873 6 6 0 1.017066 -1.548102 2.430470 7 1 0 1.684215 0.148284 3.532428 8 1 0 0.323497 -3.121559 1.080379 9 1 0 0.909847 -2.210248 3.287664 10 6 0 1.968680 1.897193 1.575235 11 1 0 2.180901 2.324422 2.544071 12 1 0 2.097062 2.602850 0.765978 13 6 0 1.507690 0.724116 -1.086284 14 1 0 1.879828 1.737568 -1.124851 15 1 0 1.305090 0.309361 -2.066606 16 1 0 0.551457 -1.728477 -0.978151 17 8 0 -1.474786 -0.703611 -2.111419 18 16 0 -2.232188 0.267462 -1.427394 19 8 0 -2.493050 1.645241 -1.523093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473908 0.000000 3 C 2.527591 1.488709 0.000000 4 C 2.835798 2.528567 1.473774 0.000000 5 C 2.439866 2.875980 2.469173 1.348181 0.000000 6 C 1.346564 2.469122 2.874877 2.440998 1.460078 7 H 1.090325 2.188149 3.499757 3.926037 3.443877 8 H 3.395173 3.963152 3.470327 2.134324 1.088706 9 H 2.134055 3.470737 3.961536 3.395067 2.184205 10 C 2.443085 1.343626 2.486650 3.780743 4.218430 11 H 2.703961 2.137056 3.487148 4.664577 4.878804 12 H 3.454253 2.141708 2.770646 4.218316 4.918203 13 C 3.779945 2.487639 1.342912 2.439660 3.672457 14 H 4.220667 2.774176 2.141326 3.451197 4.599066 15 H 4.663765 3.490014 2.137545 2.696900 4.038777 16 H 3.924894 3.498711 2.186553 1.089324 2.132306 17 O 5.520480 4.844010 3.605889 3.178433 4.123536 18 S 5.445418 4.766673 3.845925 3.725992 4.530989 19 O 5.983468 5.124480 4.417607 4.706506 5.569228 6 7 8 9 10 6 C 0.000000 7 H 2.130053 0.000000 8 H 2.186219 4.307665 0.000000 9 H 1.088445 2.494439 2.458944 0.000000 10 C 3.675195 2.640116 5.304657 4.574343 0.000000 11 H 4.045228 2.441132 5.937261 4.767782 1.079911 12 H 4.600797 3.721369 6.001104 5.561861 1.081355 13 C 4.215596 4.657816 4.570116 5.300880 2.944878 14 H 4.917346 4.924869 5.558446 5.999700 2.706258 15 H 4.874097 5.614166 4.757967 5.930670 4.027973 16 H 3.445000 5.015047 2.496035 4.307868 4.655511 17 O 5.248928 6.523651 4.389518 6.091512 5.675654 18 S 5.360694 6.320779 4.930103 6.184108 5.414711 19 O 6.176489 6.726717 6.118283 7.041866 5.437844 11 12 13 14 15 11 H 0.000000 12 H 1.801712 0.000000 13 C 4.024137 2.703309 0.000000 14 H 3.727738 2.090727 1.080305 0.000000 15 H 5.107432 3.729725 1.083559 1.804717 0.000000 16 H 5.611340 4.918463 2.634632 3.714775 2.430119 17 O 6.648806 5.654219 3.461859 4.264517 2.959025 18 S 6.283230 5.385846 3.783065 4.377376 3.594814 19 O 6.232891 5.217853 4.128582 4.391945 4.062739 16 17 18 19 16 H 0.000000 17 O 2.537776 0.000000 18 S 3.454601 1.408734 0.000000 19 O 4.576894 2.626803 1.405519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594559 0.5395597 0.4729020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0134101632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000018 0.000000 0.000154 Rot= 1.000000 -0.000031 -0.000056 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) = -0.144012251200E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112046 0.000289864 -0.000317527 2 6 -0.000014171 -0.000170104 -0.000566689 3 6 0.000228636 -0.000170075 0.001316814 4 6 0.001059171 -0.000561930 0.003917404 5 6 0.000484173 0.001510327 -0.000548153 6 6 -0.000656014 -0.000577221 -0.001369961 7 1 0.000127465 -0.000092410 -0.000239566 8 1 -0.000035271 0.000226907 0.000070390 9 1 0.000020357 0.000010502 0.000076103 10 6 0.000258021 -0.000062069 -0.000295765 11 1 -0.000179798 0.000032166 -0.000218446 12 1 -0.000250455 -0.000395643 0.000516053 13 6 -0.000751681 0.000581836 -0.001025498 14 1 0.000236521 -0.000279039 -0.000080449 15 1 0.000361920 0.000251303 0.000849460 16 1 -0.000893288 -0.000600484 -0.001945325 17 8 -0.000459683 0.000846573 0.000604102 18 16 0.000370209 -0.000686907 -0.000605367 19 8 -0.000018158 -0.000153595 -0.000137581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917404 RMS 0.000791831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt238 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28009 NET REACTION COORDINATE UP TO THIS POINT = 53.66589 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437007 -0.275877 2.559882 2 6 0 1.594880 0.618455 1.399251 3 6 0 1.308045 0.044172 0.059340 4 6 0 0.816036 -1.343927 0.014196 5 6 0 0.686264 -2.094988 1.122146 6 6 0 1.016137 -1.549075 2.431865 7 1 0 1.679426 0.148598 3.533927 8 1 0 0.334847 -3.124775 1.083584 9 1 0 0.908685 -2.209020 3.291300 10 6 0 1.987993 1.891305 1.577284 11 1 0 2.207076 2.316214 2.545192 12 1 0 2.125001 2.594633 0.770147 13 6 0 1.487464 0.732205 -1.082745 14 1 0 1.850279 1.748619 -1.122298 15 1 0 1.283449 0.317638 -2.058210 16 1 0 0.552313 -1.730076 -0.978783 17 8 0 -1.473556 -0.700705 -2.109940 18 16 0 -2.236294 0.267968 -1.432864 19 8 0 -2.498560 1.644938 -1.533914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473709 0.000000 3 C 2.524238 1.485744 0.000000 4 C 2.829638 2.525057 1.473407 0.000000 5 C 2.437184 2.874916 2.468234 1.344800 0.000000 6 C 1.347053 2.469700 2.872721 2.434594 1.456778 7 H 1.089821 2.187409 3.495939 3.919385 3.440456 8 H 3.392702 3.962209 3.469642 2.132265 1.088780 9 H 2.133340 3.470638 3.960042 3.390631 2.183507 10 C 2.442492 1.344017 2.485636 3.779345 4.218078 11 H 2.704101 2.137838 3.485670 4.662356 4.878180 12 H 3.452002 2.140580 2.770833 4.218661 4.917969 13 C 3.779882 2.486922 1.345339 2.442216 3.673757 14 H 4.222302 2.775015 2.143694 3.453276 4.600628 15 H 4.658606 3.484467 2.135276 2.697061 4.036342 16 H 3.926771 3.501084 2.190157 1.097574 2.136588 17 O 5.518975 4.844574 3.605262 3.188717 4.129798 18 S 5.452607 4.777197 3.852154 3.742848 4.544556 19 O 5.994780 5.139395 4.426189 4.724035 5.584337 6 7 8 9 10 6 C 0.000000 7 H 2.129926 0.000000 8 H 2.182853 4.304305 0.000000 9 H 1.088899 2.492243 2.458029 0.000000 10 C 3.675735 2.638313 5.304497 4.573339 0.000000 11 H 4.046188 2.440199 5.936826 4.766576 1.079533 12 H 4.600131 3.717541 6.001210 5.559741 1.079311 13 C 4.216500 4.657372 4.571412 5.302647 2.944452 14 H 4.919619 4.926428 5.559894 6.002446 2.706855 15 H 4.869994 5.608687 4.756145 5.928044 4.023634 16 H 3.446798 5.016409 2.499167 4.311612 4.659298 17 O 5.248456 6.520417 4.398298 6.092903 5.682997 18 S 5.368062 6.325830 4.945097 6.192260 5.435146 19 O 6.187263 6.736291 6.134301 7.053014 5.465291 11 12 13 14 15 11 H 0.000000 12 H 1.798622 0.000000 13 C 4.023538 2.703387 0.000000 14 H 3.728264 2.091066 1.079952 0.000000 15 H 5.102813 3.727267 1.079361 1.801371 0.000000 16 H 5.615078 4.922927 2.635933 3.715728 2.427520 17 O 6.657259 5.666018 3.446157 4.245292 2.939519 18 S 6.305853 5.411794 3.768882 4.357621 3.575208 19 O 6.263604 5.252422 4.114003 4.369506 4.042302 16 17 18 19 16 H 0.000000 17 O 2.538358 0.000000 18 S 3.460448 1.406602 0.000000 19 O 4.583308 2.623829 1.405361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4643257 0.5379388 0.4711850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0089334982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000087 0.000005 0.000268 Rot= 1.000000 -0.000023 -0.000063 0.000024 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) = -0.144051285304E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144926 0.000066615 0.000008152 2 6 0.000683793 0.000633422 0.000967653 3 6 0.000309137 0.000981429 -0.002181296 4 6 -0.000648640 0.000702716 -0.003582832 5 6 -0.000372185 -0.001564433 0.000592587 6 6 0.000601934 0.000524187 0.001256618 7 1 0.000143652 -0.000011049 0.000011423 8 1 -0.000132152 -0.000001373 -0.000073042 9 1 -0.000140994 0.000031878 -0.000067096 10 6 0.000167779 -0.000759307 0.000111768 11 1 -0.000237381 -0.000031690 0.000064447 12 1 -0.000200350 0.000256868 -0.000326386 13 6 -0.000431203 -0.000719456 0.002729977 14 1 0.000125337 -0.000127478 0.000129221 15 1 -0.000167231 -0.000429172 -0.001049918 16 1 0.000526278 0.000461769 0.001522765 17 8 0.000745372 -0.000835986 -0.000383647 18 16 -0.000666121 0.000702339 0.000312981 19 8 -0.000162101 0.000118720 -0.000043374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582832 RMS 0.000861657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt239 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27671 NET REACTION COORDINATE UP TO THIS POINT = 53.94260 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439191 -0.275772 2.562741 2 6 0 1.602356 0.616771 1.403836 3 6 0 1.301979 0.046914 0.060733 4 6 0 0.811201 -1.342061 0.011642 5 6 0 0.686229 -2.095884 1.121854 6 6 0 1.017643 -1.548618 2.434010 7 1 0 1.680686 0.149084 3.537000 8 1 0 0.338178 -3.126303 1.081682 9 1 0 0.902907 -2.208407 3.290618 10 6 0 2.006849 1.885523 1.579911 11 1 0 2.233132 2.306658 2.547810 12 1 0 2.148128 2.588422 0.771844 13 6 0 1.467201 0.739295 -1.077900 14 1 0 1.822219 1.758626 -1.117272 15 1 0 1.248702 0.330109 -2.059314 16 1 0 0.554488 -1.730485 -0.974675 17 8 0 -1.463079 -0.702466 -2.104520 18 16 0 -2.237725 0.267741 -1.437086 19 8 0 -2.504498 1.643860 -1.543413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471841 0.000000 3 C 2.526460 1.489594 0.000000 4 C 2.835392 2.530051 1.473949 0.000000 5 C 2.440474 2.877030 2.469151 1.347753 0.000000 6 C 1.347001 2.468210 2.873850 2.439908 1.459825 7 H 1.089956 2.185235 3.498327 3.925260 3.444090 8 H 3.395776 3.963905 3.469951 2.133602 1.088356 9 H 2.133655 3.468546 3.959532 3.392735 2.182464 10 C 2.441185 1.343260 2.487012 3.782372 4.219650 11 H 2.701760 2.135947 3.486982 4.665532 4.879409 12 H 3.451595 2.141188 2.771445 4.220661 4.919591 13 C 3.779604 2.488432 1.342823 2.439156 3.672475 14 H 4.222319 2.776357 2.142032 3.451212 4.600152 15 H 4.665487 3.492944 2.139541 2.697484 4.040006 16 H 3.925838 3.502136 2.188598 1.090686 2.132207 17 O 5.512582 4.842091 3.591022 3.171683 4.119542 18 S 5.460195 4.789455 3.849900 3.739815 4.548010 19 O 6.008175 5.158240 4.428632 4.725227 5.591964 6 7 8 9 10 6 C 0.000000 7 H 2.130354 0.000000 8 H 2.186219 4.308025 0.000000 9 H 1.087320 2.494676 2.457815 0.000000 10 C 3.674416 2.636626 5.305761 4.572249 0.000000 11 H 4.043948 2.436968 5.937799 4.765194 1.079531 12 H 4.599553 3.716847 6.002500 5.559169 1.080278 13 C 4.215467 4.657384 4.569610 5.300125 2.944320 14 H 4.919025 4.926754 5.558805 6.000999 2.706472 15 H 4.875753 5.615880 4.758329 5.931729 4.029647 16 H 3.444811 5.015607 2.494735 4.306104 4.659483 17 O 5.241012 6.514226 4.389920 6.080565 5.684463 18 S 5.374194 6.333210 4.949647 6.192420 5.453063 19 O 6.198168 6.749867 6.142181 7.058202 5.492341 11 12 13 14 15 11 H 0.000000 12 H 1.800187 0.000000 13 C 4.023562 2.702681 0.000000 14 H 3.728541 2.088909 1.080104 0.000000 15 H 5.108957 3.731541 1.085517 1.804723 0.000000 16 H 5.614648 4.923716 2.635055 3.715020 2.429902 17 O 6.660404 5.669588 3.423327 4.221944 2.902070 18 S 6.326543 5.431449 3.752046 4.336837 3.542065 19 O 6.294644 5.282001 4.099918 4.349166 4.009813 16 17 18 19 16 H 0.000000 17 O 2.530603 0.000000 18 S 3.464561 1.409554 0.000000 19 O 4.589887 2.627667 1.405765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4696495 0.5372061 0.4701483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0088436342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000146 0.000074 0.000153 Rot= 1.000000 -0.000038 -0.000077 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144000505938E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029325 -0.000921117 0.000458854 2 6 -0.000338256 -0.000238306 -0.002286474 3 6 0.000217849 -0.000102198 0.001330074 4 6 0.000776233 -0.000333235 0.003066251 5 6 0.000534331 0.001480052 -0.000325424 6 6 -0.000576442 -0.000000932 -0.001419158 7 1 0.000099580 -0.000158702 0.000113511 8 1 -0.000104423 0.000057172 0.000128260 9 1 0.000067615 -0.000300923 0.000593263 10 6 0.000576328 0.000103165 -0.000048654 11 1 -0.000175285 0.000194081 0.000029748 12 1 -0.000263992 -0.000069381 0.000076798 13 6 -0.001117825 0.000431642 -0.001870271 14 1 0.000386331 -0.000269774 0.000036400 15 1 0.000605074 0.000390482 0.001739936 16 1 -0.000517730 -0.000252979 -0.001466525 17 8 -0.000901250 0.001432157 0.000896457 18 16 0.000696739 -0.001024478 -0.000903044 19 8 0.000064446 -0.000416726 -0.000150004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066251 RMS 0.000855877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt240 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27649 NET REACTION COORDINATE UP TO THIS POINT = 54.21909 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437775 -0.277349 2.565353 2 6 0 1.604169 0.615523 1.402613 3 6 0 1.298024 0.048841 0.064336 4 6 0 0.817879 -1.343294 0.017121 5 6 0 0.692396 -2.096510 1.124902 6 6 0 1.015469 -1.549576 2.436126 7 1 0 1.676694 0.147924 3.540315 8 1 0 0.346602 -3.128363 1.084439 9 1 0 0.901393 -2.208823 3.296572 10 6 0 2.027582 1.879196 1.580509 11 1 0 2.262616 2.298657 2.547472 12 1 0 2.176062 2.579757 0.771588 13 6 0 1.445178 0.748881 -1.074335 14 1 0 1.792788 1.770531 -1.110123 15 1 0 1.226693 0.339759 -2.048205 16 1 0 0.557894 -1.728908 -0.975067 17 8 0 -1.460976 -0.698814 -2.103355 18 16 0 -2.240068 0.266883 -1.441744 19 8 0 -2.507061 1.642087 -1.551965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475423 0.000000 3 C 2.526068 1.485207 0.000000 4 C 2.830901 2.524838 1.473366 0.000000 5 C 2.437178 2.874644 2.468626 1.345459 0.000000 6 C 1.346701 2.470298 2.874050 2.435812 1.456991 7 H 1.090179 2.189447 3.497948 3.920994 3.441010 8 H 3.392941 3.962246 3.469934 2.132544 1.089005 9 H 2.133771 3.472450 3.962539 3.392774 2.184593 10 C 2.443047 1.344542 2.486210 3.780477 4.218595 11 H 2.704901 2.139437 3.486843 4.664091 4.879220 12 H 3.453363 2.140904 2.770685 4.219503 4.918696 13 C 3.781605 2.485626 1.344724 2.441715 3.674177 14 H 4.222437 2.771906 2.142046 3.452105 4.600023 15 H 4.659431 3.482338 2.133670 2.695434 4.036023 16 H 3.926295 3.499202 2.188274 1.095777 2.136139 17 O 5.511554 4.838844 3.587471 3.178829 4.124586 18 S 5.466219 4.794797 3.851482 3.751266 4.557701 19 O 6.016500 5.165808 4.430522 4.736006 5.601718 6 7 8 9 10 6 C 0.000000 7 H 2.130249 0.000000 8 H 2.183349 4.305175 0.000000 9 H 1.089949 2.492943 2.459041 0.000000 10 C 3.675994 2.638420 5.305415 4.574394 0.000000 11 H 4.046810 2.440224 5.938360 4.767752 1.079910 12 H 4.600984 3.718740 6.002286 5.561549 1.080364 13 C 4.217925 4.659372 4.571673 5.305521 2.943638 14 H 4.919676 4.926754 5.559381 6.004066 2.703042 15 H 4.870669 5.609889 4.755616 5.930238 4.022295 16 H 3.446414 5.016262 2.498936 4.312216 4.659332 17 O 5.240560 6.512523 4.396826 6.084417 5.690960 18 S 5.379212 6.338461 4.959854 6.200769 5.472331 19 O 6.204821 6.757784 6.152334 7.067912 5.516484 11 12 13 14 15 11 H 0.000000 12 H 1.800076 0.000000 13 C 4.023369 2.700691 0.000000 14 H 3.725273 2.083886 1.079761 0.000000 15 H 5.102025 3.724261 1.078674 1.802102 0.000000 16 H 5.615660 4.922791 2.633736 3.713392 2.424521 17 O 6.669345 5.678236 3.405941 4.203707 2.881881 18 S 6.349498 5.454396 3.734749 4.316811 3.520162 19 O 6.323471 5.311286 4.079968 4.324398 3.985377 16 17 18 19 16 H 0.000000 17 O 2.531791 0.000000 18 S 3.468365 1.406159 0.000000 19 O 4.592425 2.622621 1.405212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4751503 0.5362079 0.4689086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0496697240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000121 0.000041 0.000325 Rot= 1.000000 -0.000024 -0.000065 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144041903891E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025618 0.000969481 -0.000790054 2 6 0.001204974 0.000744115 0.002521113 3 6 -0.000034157 0.000604867 -0.001363617 4 6 -0.000407471 0.000499619 -0.002099412 5 6 -0.000534754 -0.001172726 0.000160266 6 6 0.000469514 -0.000062715 0.001351219 7 1 0.000078569 -0.000048315 -0.000272157 8 1 -0.000007611 0.000103733 -0.000039995 9 1 -0.000049241 0.000302762 -0.000519119 10 6 -0.000026209 -0.001022194 -0.000343630 11 1 -0.000347624 -0.000206909 -0.000187435 12 1 -0.000234259 -0.000005981 0.000109066 13 6 -0.000252170 -0.000297585 0.002432669 14 1 0.000211108 0.000017611 -0.000086363 15 1 -0.000191960 -0.000469063 -0.001501671 16 1 0.000290955 0.000067869 0.000775936 17 8 0.001018807 -0.001237518 -0.000647680 18 16 -0.000921933 0.000868446 0.000518998 19 8 -0.000240917 0.000344503 -0.000018132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521113 RMS 0.000805312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt241 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 54.49418 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443597 -0.277978 2.567161 2 6 0 1.614371 0.613299 1.409599 3 6 0 1.293469 0.051352 0.067997 4 6 0 0.813158 -1.340996 0.017546 5 6 0 0.691131 -2.096672 1.125562 6 6 0 1.018614 -1.549801 2.438217 7 1 0 1.683936 0.145444 3.542206 8 1 0 0.347753 -3.128498 1.084704 9 1 0 0.898692 -2.207956 3.295460 10 6 0 2.044240 1.873723 1.582876 11 1 0 2.284832 2.289885 2.548878 12 1 0 2.195451 2.573477 0.774884 13 6 0 1.426182 0.755737 -1.068739 14 1 0 1.768892 1.779445 -1.107065 15 1 0 1.192944 0.351497 -2.047803 16 1 0 0.554317 -1.727580 -0.971388 17 8 0 -1.452153 -0.700255 -2.100150 18 16 0 -2.242938 0.266697 -1.447545 19 8 0 -2.513988 1.641358 -1.562088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470880 0.000000 3 C 2.525237 1.489516 0.000000 4 C 2.833372 2.529628 1.473729 0.000000 5 C 2.439685 2.876976 2.468858 1.346713 0.000000 6 C 1.347135 2.468195 2.873531 2.438331 1.459238 7 H 1.089844 2.184431 3.497349 3.923134 3.442806 8 H 3.394705 3.963701 3.469801 2.133212 1.088230 9 H 2.133578 3.468162 3.959399 3.391703 2.182641 10 C 2.441189 1.342937 2.485871 3.781565 4.219487 11 H 2.702208 2.135045 3.485484 4.664414 4.879302 12 H 3.450846 2.140751 2.770266 4.219880 4.918967 13 C 3.780032 2.489551 1.343852 2.439693 3.673077 14 H 4.223594 2.778016 2.143152 3.451858 4.601138 15 H 4.664435 3.492816 2.139345 2.697116 4.039256 16 H 3.926003 3.503217 2.188896 1.092903 2.133576 17 O 5.508855 4.842245 3.578298 3.166515 4.116900 18 S 5.477689 4.812716 3.853494 3.751119 4.562363 19 O 6.032995 5.189525 4.436442 4.739154 5.609734 6 7 8 9 10 6 C 0.000000 7 H 2.129625 0.000000 8 H 2.185025 4.306205 0.000000 9 H 1.087388 2.493187 2.457311 0.000000 10 C 3.674784 2.637374 5.305512 4.572234 0.000000 11 H 4.044594 2.438525 5.937588 4.765431 1.078997 12 H 4.599244 3.716862 6.001874 5.558506 1.079524 13 C 4.216677 4.658295 4.570296 5.301693 2.943290 14 H 4.920957 4.928783 5.559801 6.003235 2.705641 15 H 4.875418 5.615312 4.757868 5.931934 4.027866 16 H 3.445662 5.015654 2.496548 4.307592 4.659777 17 O 5.236716 6.510487 4.390822 6.075544 5.693401 18 S 5.388556 6.350799 4.965009 6.204018 5.490526 19 O 6.218136 6.775997 6.160081 7.075265 5.542764 11 12 13 14 15 11 H 0.000000 12 H 1.798741 0.000000 13 C 4.022194 2.700907 0.000000 14 H 3.727287 2.086665 1.080230 0.000000 15 H 5.106764 3.729580 1.084608 1.804366 0.000000 16 H 5.614889 4.923604 2.633722 3.713869 2.426742 17 O 6.672291 5.682267 3.386523 4.184526 2.847009 18 S 6.369096 5.473547 3.720900 4.301059 3.488952 19 O 6.352110 5.339391 4.068496 4.309196 3.954871 16 17 18 19 16 H 0.000000 17 O 2.520996 0.000000 18 S 3.468213 1.409338 0.000000 19 O 4.594907 2.626815 1.405803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4811691 0.5349040 0.4674110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0296268983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000162 0.000068 0.000155 Rot= 1.000000 -0.000034 -0.000086 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) = -0.144142819826E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051483 -0.001242419 0.001114951 2 6 -0.000506543 -0.000333670 -0.003034376 3 6 0.000296786 0.000584376 0.000263727 4 6 0.000282151 0.000068617 0.000981127 5 6 0.000328330 0.000657022 0.000317450 6 6 -0.000351697 0.000268387 -0.001022427 7 1 0.000099878 -0.000055330 0.000216559 8 1 -0.000139624 -0.000063190 0.000025084 9 1 0.000084072 -0.000315831 0.000536866 10 6 0.000767282 0.000228756 0.000259932 11 1 -0.000105857 0.000328850 0.000337033 12 1 -0.000263173 0.000160568 -0.000252208 13 6 -0.000924971 -0.000072930 -0.000429402 14 1 0.000303056 -0.000357143 0.000091051 15 1 0.000499355 0.000221031 0.001315939 16 1 -0.000132267 -0.000058915 -0.000549910 17 8 -0.000757609 0.001182106 0.000717390 18 16 0.000537144 -0.000807793 -0.000771035 19 8 0.000035171 -0.000392493 -0.000117751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034376 RMS 0.000664756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt242 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27152 NET REACTION COORDINATE UP TO THIS POINT = 54.76570 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450065 -0.281348 2.570830 2 6 0 1.617559 0.611905 1.408324 3 6 0 1.287548 0.054285 0.071485 4 6 0 0.812415 -1.339687 0.022678 5 6 0 0.693476 -2.096140 1.129724 6 6 0 1.021376 -1.551301 2.440947 7 1 0 1.693990 0.142075 3.544504 8 1 0 0.350025 -3.128507 1.088347 9 1 0 0.904563 -2.210902 3.300129 10 6 0 2.063620 1.867887 1.587066 11 1 0 2.315098 2.280514 2.553380 12 1 0 2.215123 2.568276 0.778251 13 6 0 1.405466 0.764049 -1.063751 14 1 0 1.744688 1.788548 -1.100392 15 1 0 1.166852 0.360992 -2.037455 16 1 0 0.550811 -1.724555 -0.967262 17 8 0 -1.448041 -0.697627 -2.098997 18 16 0 -2.245728 0.265886 -1.454067 19 8 0 -2.518499 1.639567 -1.573021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475593 0.000000 3 C 2.527011 1.485593 0.000000 4 C 2.831917 2.525269 1.473531 0.000000 5 C 2.437762 2.874901 2.469235 1.346075 0.000000 6 C 1.346634 2.470062 2.874562 2.436487 1.457283 7 H 1.089417 2.188572 3.497823 3.921231 3.441192 8 H 3.393251 3.962286 3.470320 2.132916 1.088785 9 H 2.133688 3.472107 3.962561 3.392520 2.183663 10 C 2.442018 1.344771 2.487655 3.781713 4.219000 11 H 2.704020 2.140554 3.488805 4.665659 4.879709 12 H 3.452392 2.140435 2.771293 4.220267 4.918914 13 C 3.782198 2.485818 1.344035 2.440849 3.674091 14 H 4.224825 2.773862 2.142415 3.451996 4.601007 15 H 4.661448 3.484177 2.134540 2.694825 4.036410 16 H 3.925506 3.498629 2.187704 1.093865 2.134427 17 O 5.511768 4.838810 3.572088 3.165977 4.119050 18 S 5.491643 4.820581 3.854364 3.756445 4.571003 19 O 6.050696 5.201105 4.438864 4.745229 5.619353 6 7 8 9 10 6 C 0.000000 7 H 2.130205 0.000000 8 H 2.183533 4.305306 0.000000 9 H 1.089455 2.493876 2.457944 0.000000 10 C 3.675083 2.635643 5.305570 4.573239 0.000000 11 H 4.045883 2.437421 5.938463 4.766556 1.080401 12 H 4.600055 3.716206 6.002340 5.560393 1.080593 13 C 4.217971 4.658982 4.571376 5.305157 2.945922 14 H 4.921266 4.928337 5.559955 6.005497 2.707479 15 H 4.871767 5.611066 4.755465 5.930702 4.026422 16 H 3.444900 5.014699 2.497384 4.309559 4.660346 17 O 5.238117 6.513567 4.393333 6.080732 5.700937 18 S 5.398821 6.365722 4.972294 6.217812 5.512293 19 O 6.230914 6.795337 6.168131 7.091619 5.570826 11 12 13 14 15 11 H 0.000000 12 H 1.801079 0.000000 13 C 4.026256 2.702545 0.000000 14 H 3.730610 2.087722 1.079821 0.000000 15 H 5.106741 3.728159 1.080504 1.802747 0.000000 16 H 5.616779 4.923936 2.633039 3.712811 2.423701 17 O 6.683948 5.688888 3.369085 4.167950 2.821725 18 S 6.396834 5.493945 3.705635 4.285675 3.463393 19 O 6.387618 5.366392 4.052578 4.291893 3.928393 16 17 18 19 16 H 0.000000 17 O 2.516111 0.000000 18 S 3.466910 1.407337 0.000000 19 O 4.594010 2.623930 1.405543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4884110 0.5334114 0.4656980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0338510018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000138 0.000021 0.000441 Rot= 1.000000 -0.000036 -0.000092 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) = -0.144240918530E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153910 0.000842065 -0.001317930 2 6 0.001340794 0.000885821 0.002617904 3 6 -0.000128804 0.000341244 -0.000511679 4 6 -0.000125620 0.000282091 -0.000581485 5 6 -0.000355654 -0.000486542 -0.000165387 6 6 0.000317680 -0.000160227 0.001017139 7 1 0.000131439 0.000005292 0.000095477 8 1 -0.000021004 0.000053190 -0.000043739 9 1 0.000020484 0.000187000 -0.000268833 10 6 -0.000163211 -0.001103372 -0.000644117 11 1 -0.000414533 -0.000362868 -0.000463892 12 1 -0.000177169 -0.000014384 0.000251899 13 6 -0.000344885 0.000018650 0.001088017 14 1 0.000238102 -0.000067889 0.000001634 15 1 0.000037026 -0.000267880 -0.000754529 16 1 0.000017718 -0.000129272 -0.000143613 17 8 0.000386020 -0.000374851 -0.000187815 18 16 -0.000476027 0.000368756 0.000052292 19 8 -0.000128445 -0.000016825 -0.000041341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617904 RMS 0.000584157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt243 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27705 NET REACTION COORDINATE UP TO THIS POINT = 55.04275 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458728 -0.283273 2.573064 2 6 0 1.628530 0.609402 1.416464 3 6 0 1.283861 0.056508 0.077424 4 6 0 0.807934 -1.337067 0.025746 5 6 0 0.692120 -2.095402 1.132290 6 6 0 1.026605 -1.552443 2.444210 7 1 0 1.707923 0.136751 3.547993 8 1 0 0.348836 -3.127509 1.090409 9 1 0 0.907643 -2.211466 3.301393 10 6 0 2.079935 1.862601 1.587736 11 1 0 2.335574 2.273864 2.551002 12 1 0 2.232294 2.561969 0.779929 13 6 0 1.388904 0.771042 -1.056198 14 1 0 1.726147 1.796279 -1.092560 15 1 0 1.139521 0.372253 -2.031746 16 1 0 0.543734 -1.720525 -0.964113 17 8 0 -1.443001 -0.696142 -2.099748 18 16 0 -2.249985 0.265176 -1.461726 19 8 0 -2.526389 1.637886 -1.583480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470859 0.000000 3 C 2.524728 1.489133 0.000000 4 C 2.832462 2.529074 1.473509 0.000000 5 C 2.438714 2.876384 2.468525 1.346449 0.000000 6 C 1.346895 2.468228 2.873427 2.437862 1.458704 7 H 1.090416 2.184747 3.497302 3.922799 3.442381 8 H 3.394084 3.963387 3.469636 2.133064 1.088505 9 H 2.133562 3.468419 3.959700 3.391811 2.182872 10 C 2.441628 1.342985 2.485307 3.780962 4.218916 11 H 2.703386 2.134835 3.484445 4.663628 4.878951 12 H 3.450963 2.140614 2.769544 4.219014 4.918069 13 C 3.779946 2.489499 1.344132 2.439723 3.673076 14 H 4.222896 2.777302 2.142728 3.451316 4.600473 15 H 4.662176 3.490777 2.137551 2.695366 4.037402 16 H 3.926134 3.503211 2.188706 1.093921 2.134821 17 O 5.515947 4.847938 3.569641 3.161522 4.118585 18 S 5.507711 4.842039 3.860128 3.759072 4.577907 19 O 6.070327 5.226929 4.447174 4.749491 5.627757 6 7 8 9 10 6 C 0.000000 7 H 2.129768 0.000000 8 H 2.184715 4.306070 0.000000 9 H 1.087762 2.493067 2.457611 0.000000 10 C 3.674994 2.638098 5.305209 4.572627 0.000000 11 H 4.045421 2.440325 5.937616 4.766577 1.078132 12 H 4.599120 3.717368 6.001164 5.558612 1.079297 13 C 4.216953 4.658613 4.570378 5.302411 2.942688 14 H 4.920573 4.928397 5.559319 6.003232 2.704358 15 H 4.873539 5.613558 4.756192 5.930577 4.025688 16 H 3.446459 5.016365 2.497729 4.309060 4.659468 17 O 5.242114 6.520661 4.393100 6.082275 5.705768 18 S 5.412589 6.385829 4.977708 6.228296 5.531653 19 O 6.246939 6.820177 6.174592 7.104370 5.596903 11 12 13 14 15 11 H 0.000000 12 H 1.797324 0.000000 13 C 4.020765 2.700017 0.000000 14 H 3.724920 2.085349 1.079892 0.000000 15 H 5.103748 3.727536 1.083014 1.803899 0.000000 16 H 5.614433 4.922669 2.632621 3.712480 2.423741 17 O 6.687903 5.693472 3.355788 4.155730 2.795624 18 S 6.415930 5.512812 3.696196 4.276702 3.438770 19 O 6.413820 5.393022 4.044622 4.283708 3.904057 16 17 18 19 16 H 0.000000 17 O 2.507218 0.000000 18 S 3.463451 1.407987 0.000000 19 O 4.592188 2.624490 1.405544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4954535 0.5313884 0.4636479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9950464348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= -0.000010 0.000068 0.000261 Rot= 1.000000 -0.000027 -0.000092 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144369310070E-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176947 -0.000768388 0.001511883 2 6 -0.000422318 -0.000237830 -0.002869210 3 6 0.000314458 0.000747195 -0.000011289 4 6 0.000006043 0.000103588 0.000293821 5 6 0.000121320 0.000103080 0.000165133 6 6 -0.000268294 0.000076995 -0.000637047 7 1 -0.000024483 -0.000120510 -0.000021073 8 1 -0.000086974 0.000020452 0.000019780 9 1 0.000083746 -0.000230358 0.000380740 10 6 0.000430894 0.000114147 0.000089717 11 1 0.000094083 0.000390458 0.000746298 12 1 -0.000179506 0.000200114 -0.000405400 13 6 -0.000553864 -0.000230651 0.000517693 14 1 0.000260784 -0.000155073 0.000017362 15 1 0.000298674 0.000023527 0.000485768 16 1 -0.000008016 -0.000019708 -0.000102809 17 8 0.000040726 0.000085874 0.000070676 18 16 -0.000177979 -0.000058725 -0.000190359 19 8 -0.000106241 -0.000044186 -0.000061685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869210 RMS 0.000516664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt244 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27590 NET REACTION COORDINATE UP TO THIS POINT = 55.31865 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473826 -0.288672 2.576805 2 6 0 1.632383 0.607844 1.415808 3 6 0 1.277858 0.059291 0.081298 4 6 0 0.800176 -1.334061 0.031937 5 6 0 0.689740 -2.094201 1.137173 6 6 0 1.035190 -1.555586 2.446837 7 1 0 1.732743 0.128742 3.548435 8 1 0 0.343267 -3.125319 1.095906 9 1 0 0.924803 -2.217639 3.304717 10 6 0 2.091916 1.858780 1.593234 11 1 0 2.361739 2.265398 2.559119 12 1 0 2.236501 2.560778 0.784730 13 6 0 1.373815 0.777330 -1.050838 14 1 0 1.712717 1.802011 -1.087105 15 1 0 1.115835 0.381597 -2.024125 16 1 0 0.528894 -1.715229 -0.956935 17 8 0 -1.436218 -0.695791 -2.097645 18 16 0 -2.253747 0.265468 -1.469492 19 8 0 -2.532801 1.637513 -1.596380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475397 0.000000 3 C 2.527259 1.485771 0.000000 4 C 2.832489 2.525601 1.473786 0.000000 5 C 2.438702 2.875285 2.469470 1.345940 0.000000 6 C 1.346984 2.469836 2.874455 2.436400 1.457623 7 H 1.088732 2.188084 3.497540 3.921126 3.441442 8 H 3.393787 3.962406 3.470537 2.132932 1.088554 9 H 2.133588 3.471600 3.962258 3.392245 2.183744 10 C 2.441515 1.344430 2.487329 3.781596 4.219022 11 H 2.704066 2.141636 3.490173 4.667036 4.880944 12 H 3.451459 2.139432 2.769702 4.218945 4.917877 13 C 3.782348 2.485946 1.344068 2.441195 3.674376 14 H 4.225193 2.774358 2.142742 3.452526 4.601561 15 H 4.663258 3.485850 2.136103 2.696389 4.037937 16 H 3.926230 3.499181 2.188103 1.093962 2.134193 17 O 5.521285 4.843565 3.561481 3.153405 4.115737 18 S 5.529412 4.852235 3.862602 3.760217 4.585506 19 O 6.097436 5.242352 4.452697 4.752937 5.637622 6 7 8 9 10 6 C 0.000000 7 H 2.130038 0.000000 8 H 2.183537 4.305166 0.000000 9 H 1.089246 2.493526 2.457827 0.000000 10 C 3.674670 2.635307 5.305313 4.572583 0.000000 11 H 4.046264 2.437145 5.939280 4.766374 1.082163 12 H 4.598935 3.715728 6.001071 5.559151 1.080456 13 C 4.217926 4.658628 4.571783 5.304933 2.945560 14 H 4.921509 4.928332 5.560531 6.005539 2.707625 15 H 4.873263 5.612303 4.757091 5.932039 4.027418 16 H 3.444922 5.014763 2.497392 4.309390 4.660466 17 O 5.243989 6.526897 4.389526 6.089003 5.709304 18 S 5.428719 6.410179 4.982287 6.249966 5.550110 19 O 6.266902 6.851305 6.180998 7.130076 5.622331 11 12 13 14 15 11 H 0.000000 12 H 1.803161 0.000000 13 C 4.027671 2.700782 0.000000 14 H 3.732413 2.086586 1.079881 0.000000 15 H 5.109512 3.727518 1.081871 1.803290 0.000000 16 H 5.618482 4.922758 2.633545 3.713403 2.424886 17 O 6.699147 5.692292 3.340984 4.144394 2.771127 18 S 6.444544 5.523794 3.687341 4.270834 3.416898 19 O 6.451274 5.410023 4.037224 4.279117 3.882375 16 17 18 19 16 H 0.000000 17 O 2.490409 0.000000 18 S 3.453834 1.409592 0.000000 19 O 4.585166 2.626418 1.405873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5030267 0.5295409 0.4615860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9435324884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000139 0.000001 0.000476 Rot= 1.000000 -0.000050 -0.000114 0.000028 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) = -0.144425492601E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423242 0.000186238 -0.001650165 2 6 0.001273271 0.000570279 0.002445396 3 6 -0.000261546 0.000269951 -0.000602642 4 6 -0.000088918 0.000483545 -0.000665567 5 6 -0.000083150 -0.000308186 0.000201752 6 6 0.000438743 0.000117823 0.000880096 7 1 0.000180070 0.000120206 0.000381541 8 1 -0.000084704 -0.000013120 -0.000057044 9 1 -0.000025574 0.000130674 -0.000203761 10 6 0.000079384 -0.000473602 0.000086051 11 1 -0.000640624 -0.000660953 -0.001282733 12 1 -0.000060566 0.000110138 0.000309510 13 6 -0.000397711 -0.000164595 0.000626201 14 1 0.000209390 -0.000127670 0.000043593 15 1 0.000200690 -0.000165719 -0.000119364 16 1 -0.000025661 -0.000061601 -0.000196799 17 8 -0.000883250 0.001256668 0.000714849 18 16 0.000561689 -0.000840573 -0.000816527 19 8 0.000031707 -0.000429503 -0.000094387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445396 RMS 0.000618411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt245 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28329 NET REACTION COORDINATE UP TO THIS POINT = 55.60194 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487393 -0.292414 2.579164 2 6 0 1.642958 0.605532 1.424177 3 6 0 1.274450 0.061120 0.088061 4 6 0 0.793271 -1.330275 0.036919 5 6 0 0.688172 -2.092439 1.142251 6 6 0 1.045353 -1.557774 2.451448 7 1 0 1.757594 0.121005 3.551823 8 1 0 0.338161 -3.122550 1.101241 9 1 0 0.938024 -2.221083 3.307094 10 6 0 2.103706 1.855526 1.595961 11 1 0 2.373193 2.261190 2.555561 12 1 0 2.245133 2.558914 0.789764 13 6 0 1.363319 0.781513 -1.042791 14 1 0 1.703782 1.805751 -1.078772 15 1 0 1.097251 0.388401 -2.015246 16 1 0 0.516543 -1.709177 -0.951006 17 8 0 -1.437950 -0.691267 -2.102993 18 16 0 -2.258861 0.264194 -1.478510 19 8 0 -2.539472 1.635355 -1.607471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471225 0.000000 3 C 2.525059 1.489090 0.000000 4 C 2.832308 2.528596 1.473135 0.000000 5 C 2.437943 2.875786 2.468370 1.346736 0.000000 6 C 1.346421 2.468261 2.873831 2.438289 1.458576 7 H 1.090866 2.185128 3.497808 3.923096 3.442243 8 H 3.393327 3.963001 3.469716 2.133579 1.088724 9 H 2.133413 3.468726 3.960278 3.392423 2.183007 10 C 2.441347 1.343236 2.486226 3.781161 4.218533 11 H 2.702978 2.134122 3.483690 4.662438 4.877584 12 H 3.450535 2.140280 2.770125 4.219060 4.917668 13 C 3.779850 2.488995 1.343759 2.439339 3.672850 14 H 4.222513 2.776505 2.142327 3.450863 4.600032 15 H 4.660936 3.489209 2.135981 2.693999 4.036297 16 H 3.925796 3.502597 2.188158 1.093683 2.134964 17 O 5.535279 4.859487 3.567060 3.156882 4.124958 18 S 5.550581 4.875069 3.870357 3.762229 4.594247 19 O 6.120446 5.267272 4.460835 4.754594 5.645804 6 7 8 9 10 6 C 0.000000 7 H 2.129886 0.000000 8 H 2.184423 4.305903 0.000000 9 H 1.087946 2.493384 2.457288 0.000000 10 C 3.674587 2.636997 5.305011 4.572257 0.000000 11 H 4.044563 2.439650 5.936418 4.766055 1.076113 12 H 4.598673 3.716189 6.001050 5.558224 1.079217 13 C 4.216998 4.658562 4.570506 5.302636 2.943584 14 H 4.920294 4.927847 5.559275 6.003132 2.704924 15 H 4.872540 5.612469 4.755574 5.929760 4.025696 16 H 3.446630 5.016497 2.498232 4.309421 4.659746 17 O 5.259331 6.545856 4.396910 6.103656 5.719418 18 S 5.448116 6.438685 4.986950 6.268865 5.569263 19 O 6.286643 6.883048 6.185108 7.149688 5.645312 11 12 13 14 15 11 H 0.000000 12 H 1.795293 0.000000 13 C 4.019630 2.700928 0.000000 14 H 3.723428 2.086084 1.079942 0.000000 15 H 5.101730 3.727848 1.082127 1.803814 0.000000 16 H 5.613107 4.922897 2.632297 3.712220 2.422738 17 O 6.704024 5.700599 3.337696 4.141812 2.756923 18 S 6.458919 5.540467 3.684787 4.270682 3.401029 19 O 6.469681 5.430667 4.034810 4.279459 3.866126 16 17 18 19 16 H 0.000000 17 O 2.486615 0.000000 18 S 3.446058 1.405980 0.000000 19 O 4.577780 2.621463 1.405510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5110079 0.5268104 0.4590087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.8796955880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000124 0.000033 0.000398 Rot= 1.000000 -0.000022 -0.000092 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) = -0.144584847213E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502506 -0.000093235 0.001601014 2 6 -0.000312796 -0.000142604 -0.002456210 3 6 0.000512182 0.000755835 0.000548012 4 6 -0.000086156 -0.000285197 0.000748066 5 6 0.000047386 0.000050351 -0.000180874 6 6 -0.000281319 -0.000403789 -0.000614202 7 1 -0.000164275 -0.000180343 -0.000193857 8 1 -0.000016791 0.000117502 -0.000035593 9 1 0.000005562 -0.000163678 0.000319520 10 6 -0.000293284 -0.000345259 -0.000884094 11 1 0.000482632 0.000637351 0.001635684 12 1 -0.000055589 0.000221157 -0.000522344 13 6 -0.000347029 0.000148876 0.000518430 14 1 0.000226581 -0.000149940 -0.000024303 15 1 0.000204817 -0.000084559 -0.000035549 16 1 -0.000121075 -0.000083398 -0.000242927 17 8 0.001278552 -0.001506866 -0.000817830 18 16 -0.001342775 0.001391590 0.000602775 19 8 -0.000239130 0.000116207 0.000034282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456210 RMS 0.000670797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt246 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27863 NET REACTION COORDINATE UP TO THIS POINT = 55.88057 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505863 -0.298510 2.581880 2 6 0 1.646454 0.604143 1.424446 3 6 0 1.269859 0.063535 0.092774 4 6 0 0.780839 -1.326332 0.043067 5 6 0 0.681171 -2.090511 1.146218 6 6 0 1.055385 -1.561801 2.452418 7 1 0 1.790432 0.109132 3.551322 8 1 0 0.323687 -3.117855 1.105500 9 1 0 0.960396 -2.228709 3.308296 10 6 0 2.108093 1.854167 1.598436 11 1 0 2.397167 2.255718 2.564072 12 1 0 2.237894 2.560440 0.791721 13 6 0 1.354786 0.786336 -1.037495 14 1 0 1.701761 1.808160 -1.072557 15 1 0 1.079322 0.396788 -2.009400 16 1 0 0.490673 -1.700588 -0.945054 17 8 0 -1.427705 -0.693201 -2.100284 18 16 0 -2.262435 0.265006 -1.485693 19 8 0 -2.546181 1.635446 -1.617851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474517 0.000000 3 C 2.526345 1.485743 0.000000 4 C 2.833310 2.526704 1.474226 0.000000 5 C 2.439777 2.875821 2.469051 1.345677 0.000000 6 C 1.347441 2.469293 2.873262 2.436349 1.457988 7 H 1.089481 2.188462 3.497803 3.922714 3.442878 8 H 3.394989 3.962917 3.470172 2.132441 1.088526 9 H 2.133281 3.470536 3.961026 3.392380 2.184409 10 C 2.442102 1.343854 2.485160 3.781052 4.219135 11 H 2.705331 2.142432 3.490530 4.668947 4.883099 12 H 3.451685 2.139449 2.767699 4.217878 4.917358 13 C 3.781479 2.485844 1.344308 2.441393 3.674046 14 H 4.222717 2.772678 2.142021 3.452210 4.600457 15 H 4.663177 3.486536 2.136936 2.696452 4.037711 16 H 3.928829 3.501735 2.190057 1.095741 2.135826 17 O 5.539337 4.853584 3.557949 3.142050 4.115776 18 S 5.573398 4.885012 3.874178 3.759120 4.597851 19 O 6.147925 5.281794 4.467584 4.753929 5.651428 6 7 8 9 10 6 C 0.000000 7 H 2.130704 0.000000 8 H 2.184233 4.306603 0.000000 9 H 1.089181 2.492694 2.459327 0.000000 10 C 3.675095 2.638147 5.305478 4.572823 0.000000 11 H 4.047999 2.439389 5.941552 4.767417 1.085015 12 H 4.598817 3.718135 6.000474 5.558876 1.080027 13 C 4.216976 4.658930 4.571466 5.303955 2.942086 14 H 4.919339 4.926948 5.559554 6.003150 2.702116 15 H 4.872829 5.613381 4.756711 5.931717 4.024774 16 H 3.446880 5.018153 2.498260 4.311675 4.660652 17 O 5.258070 6.552922 4.384446 6.108481 5.715897 18 S 5.463870 6.466958 4.984582 6.291866 5.580216 19 O 6.305613 6.917817 6.184388 7.175981 5.661679 11 12 13 14 15 11 H 0.000000 12 H 1.805395 0.000000 13 C 4.027024 2.696916 0.000000 14 H 3.729473 2.080601 1.079696 0.000000 15 H 5.109694 3.724239 1.082694 1.804737 0.000000 16 H 5.621480 4.921944 2.634393 3.714068 2.424526 17 O 6.714311 5.690913 3.325779 4.136010 2.735237 18 S 6.486557 5.541534 3.681977 4.273974 3.385111 19 O 6.504606 5.435902 4.034271 4.286278 3.851215 16 17 18 19 16 H 0.000000 17 O 2.455516 0.000000 18 S 3.425705 1.411615 0.000000 19 O 4.561168 2.627988 1.405732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5173955 0.5253888 0.4573031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.8175019888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-IRC.chk" B after Tr= 0.000104 0.000025 0.000382 Rot= 1.000000 -0.000046 -0.000124 0.000046 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) = -0.144543392277E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349516 -0.000490565 -0.001111833 2 6 0.001028044 0.000289348 0.001764286 3 6 -0.000554422 -0.000039108 -0.001224859 4 6 -0.000247127 0.000813496 -0.001280697 5 6 -0.000040931 -0.000327740 0.000550891 6 6 0.000752378 0.000414887 0.000770917 7 1 -0.000039637 0.000046660 0.000037571 8 1 -0.000028612 -0.000030326 0.000031912 9 1 -0.000186021 0.000099623 -0.000231509 10 6 0.000844400 0.000432765 0.001864513 11 1 -0.001097628 -0.001036410 -0.002495079 12 1 -0.000033244 0.000194838 0.000244316 13 6 -0.000460355 -0.000550639 0.000621652 14 1 0.000190096 -0.000042786 -0.000111320 15 1 0.000353682 -0.000023039 0.000241585 16 1 0.000227276 0.000233578 0.000529785 17 8 -0.002031921 0.002628927 0.001498774 18 16 0.001613320 -0.002257472 -0.001547356 19 8 0.000060219 -0.000356037 -0.000153548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628927 RMS 0.000935760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt247 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28259 NET REACTION COORDINATE UP TO THIS POINT = 56.16316 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Maximum number of steps reached. 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 -0.02399 -56.16316 2 -0.02399 -55.88057 3 -0.02398 -55.60194 4 -0.02397 -55.31865 5 -0.02396 -55.04275 6 -0.02395 -54.76570 7 -0.02394 -54.49418 8 -0.02394 -54.21909 9 -0.02394 -53.94260 10 -0.02394 -53.66589 11 -0.02394 -53.38580 12 -0.02394 -53.11098 13 -0.02394 -52.82999 14 -0.02393 -52.55436 15 -0.02391 -52.27677 16 -0.02392 -51.99853 17 -0.02392 -51.71556 18 -0.02388 -51.44207 19 -0.02385 -51.16745 20 -0.02380 -50.89678 21 -0.02374 -50.62972 22 -0.02373 -50.35639 23 -0.02372 -50.08654 24 -0.02375 -49.80829 25 -0.02372 -49.55334 26 -0.02373 -49.28419 27 -0.02372 -49.01611 28 -0.02375 -48.74072 29 -0.02376 -48.46624 30 -0.02376 -48.18916 31 -0.02374 -47.91692 32 -0.02373 -47.64308 33 -0.02373 -47.36861 34 -0.02373 -47.08784 35 -0.02372 -46.80230 36 -0.02370 -46.51002 37 -0.02368 -46.21733 38 -0.02366 -45.92118 39 -0.02364 -45.62958 40 -0.02362 -45.33647 41 -0.02360 -45.04821 42 -0.02358 -44.75724 43 -0.02357 -44.46750 44 -0.02355 -44.17795 45 -0.02354 -43.88926 46 -0.02352 -43.60358 47 -0.02351 -43.31620 48 -0.02349 -43.03162 49 -0.02348 -42.74426 50 -0.02346 -42.45856 51 -0.02344 -42.17272 52 -0.02342 -41.88729 53 -0.02339 -41.60243 54 -0.02337 -41.31895 55 -0.02333 -41.05490 56 -0.02334 -40.78091 57 -0.02333 -40.51478 58 -0.02336 -40.23882 59 -0.02337 -39.95921 60 -0.02337 -39.68592 61 -0.02337 -39.41252 62 -0.02337 -39.13913 63 -0.02336 -38.87029 64 -0.02333 -38.60704 65 -0.02333 -38.34053 66 -0.02328 -38.08130 67 -0.02332 -37.81146 68 -0.02332 -37.54445 69 -0.02337 -37.26759 70 -0.02338 -36.98557 71 -0.02338 -36.70334 72 -0.02337 -36.42320 73 -0.02336 -36.14630 74 -0.02335 -35.87165 75 -0.02335 -35.59473 76 -0.02331 -35.32871 77 -0.02331 -35.05504 78 -0.02326 -34.79499 79 -0.02327 -34.52533 80 -0.02315 -34.26708 81 -0.02321 -33.99792 82 -0.02322 -33.72582 83 -0.02321 -33.45176 84 -0.02318 -33.17719 85 -0.02316 -32.90020 86 -0.02311 -32.63902 87 -0.02313 -32.36877 88 -0.02313 -32.10245 89 -0.02313 -31.83616 90 -0.02317 -31.56256 91 -0.02318 -31.29979 92 -0.02316 -31.04080 93 -0.02314 -30.78714 94 -0.02316 -30.52086 95 -0.02302 -30.27370 96 -0.02319 -30.00089 97 -0.02320 -29.73243 98 -0.02321 -29.46011 99 -0.02321 -29.18847 100 -0.02321 -28.91339 101 -0.02320 -28.63729 102 -0.02320 -28.35714 103 -0.02318 -28.08222 104 -0.02319 -27.80059 105 -0.02316 -27.52892 106 -0.02316 -27.24933 107 -0.02313 -26.98014 108 -0.02315 -26.70050 109 -0.02315 -26.42061 110 -0.02313 -26.13833 111 -0.02311 -25.86437 112 -0.02309 -25.59390 113 -0.02309 -25.32168 114 -0.02309 -25.04655 115 -0.02309 -24.76584 116 -0.02308 -24.48482 117 -0.02308 -24.20100 118 -0.02306 -23.91940 119 -0.02306 -23.63603 120 -0.02305 -23.35133 121 -0.02305 -23.06270 122 -0.02304 -22.77480 123 -0.02303 -22.48493 124 -0.02302 -22.20298 125 -0.02302 -21.91567 126 -0.02301 -21.63209 127 -0.02300 -21.35011 128 -0.02299 -21.07293 129 -0.02297 -20.80410 130 -0.02296 -20.52836 131 -0.02290 -20.27276 132 -0.02295 -19.98890 133 -0.02290 -19.71997 134 -0.02265 -19.48501 135 -0.02286 -19.21276 136 -0.02290 -18.94244 137 -0.02293 -18.65393 138 -0.02291 -18.36681 139 -0.02288 -18.08288 140 -0.02285 -17.80098 141 -0.02277 -17.54199 142 -0.02277 -17.26816 143 -0.02267 -17.01187 144 -0.02272 -16.73703 145 -0.02272 -16.46001 146 -0.02270 -16.17544 147 -0.02267 -15.89034 148 -0.02263 -15.60441 149 -0.02258 -15.32396 150 -0.02252 -15.04719 151 -0.02249 -14.75864 152 -0.02241 -14.48967 153 -0.02234 -14.22299 154 -0.02222 -13.96453 155 -0.02228 -13.68429 156 -0.02225 -13.39386 157 -0.02218 -13.10315 158 -0.02211 -12.81130 159 -0.02202 -12.52246 160 -0.02194 -12.23351 161 -0.02186 -11.94123 162 -0.02175 -11.65106 163 -0.02162 -11.37615 164 -0.02152 -11.10038 165 -0.02144 -10.81681 166 -0.02136 -10.52522 167 -0.02124 -10.23044 168 -0.02109 -9.94182 169 -0.02097 -9.64619 170 -0.02081 -9.34771 171 -0.02063 -9.04570 172 -0.02043 -8.74584 173 -0.02021 -8.45008 174 -0.01999 -8.15566 175 -0.01975 -7.85946 176 -0.01950 -7.56077 177 -0.01921 -7.25957 178 -0.01889 -6.96073 179 -0.01855 -6.66061 180 -0.01818 -6.36321 181 -0.01778 -6.06541 182 -0.01736 -5.76637 183 -0.01688 -5.46934 184 -0.01639 -5.16798 185 -0.01582 -4.86672 186 -0.01520 -4.56299 187 -0.01451 -4.25910 188 -0.01375 -3.95452 189 -0.01292 -3.64992 190 -0.01201 -3.34563 191 -0.01103 -3.04138 192 -0.00990 -2.74237 193 -0.00897 -2.43940 194 -0.00778 -2.13472 195 -0.00651 -1.83007 196 -0.00516 -1.52498 197 -0.00378 -1.21993 198 -0.00245 -0.91489 199 -0.00125 -0.61003 200 -0.00036 -0.30519 201 0.00000 0.00000 202 -0.00046 0.30519 203 -0.00198 0.61018 204 -0.00468 0.91524 205 -0.00845 1.22034 206 -0.01296 1.52544 207 -0.01782 1.83054 208 -0.02257 2.13562 209 -0.02686 2.44060 210 -0.03047 2.74533 211 -0.03339 3.04977 212 -0.03568 3.35423 213 -0.03740 3.65861 214 -0.03866 3.96277 215 -0.03958 4.26613 216 -0.04021 4.56967 217 -0.04051 4.86686 218 -0.04099 5.14812 219 -0.04118 5.43878 220 -0.04150 5.71308 221 -0.04167 5.99351 222 -0.04170 6.26942 223 -0.04182 6.53335 224 -0.04178 6.79801 225 -0.04175 7.06479 226 -0.04167 7.31888 227 -0.04187 7.55798 228 -0.04185 7.81053 229 -0.04176 8.08385 230 -0.04174 8.33631 231 -0.04176 8.57559 232 -0.04166 8.84527 233 -0.04185 9.08082 234 -0.04184 9.37884 235 -0.04183 9.65974 236 -0.04180 9.92173 237 -0.04181 10.18437 238 -0.04182 10.44004 239 -0.04184 10.67772 240 -0.04179 10.94923 241 -0.04188 11.17676 242 -0.04188 11.46549 243 -0.04186 11.73708 244 -0.04184 11.99322 245 -0.04181 12.26341 246 -0.04183 12.48952 247 -0.04187 12.71782 248 -0.04188 13.01173 -------------------------------------------------------------------------- Total number of points: 247 Total number of gradient calculations: 248 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505863 -0.298510 2.581880 2 6 0 1.646454 0.604143 1.424446 3 6 0 1.269859 0.063535 0.092774 4 6 0 0.780839 -1.326332 0.043067 5 6 0 0.681171 -2.090511 1.146218 6 6 0 1.055385 -1.561801 2.452418 7 1 0 1.790432 0.109132 3.551322 8 1 0 0.323687 -3.117855 1.105500 9 1 0 0.960396 -2.228709 3.308296 10 6 0 2.108093 1.854167 1.598436 11 1 0 2.397167 2.255718 2.564072 12 1 0 2.237894 2.560440 0.791721 13 6 0 1.354786 0.786336 -1.037495 14 1 0 1.701761 1.808160 -1.072557 15 1 0 1.079322 0.396788 -2.009400 16 1 0 0.490673 -1.700588 -0.945054 17 8 0 -1.427705 -0.693201 -2.100284 18 16 0 -2.262435 0.265006 -1.485693 19 8 0 -2.546181 1.635446 -1.617851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474517 0.000000 3 C 2.526345 1.485743 0.000000 4 C 2.833310 2.526704 1.474226 0.000000 5 C 2.439777 2.875821 2.469051 1.345677 0.000000 6 C 1.347441 2.469293 2.873262 2.436349 1.457988 7 H 1.089481 2.188462 3.497803 3.922714 3.442878 8 H 3.394989 3.962917 3.470172 2.132441 1.088526 9 H 2.133281 3.470536 3.961026 3.392380 2.184409 10 C 2.442102 1.343854 2.485160 3.781052 4.219135 11 H 2.705331 2.142432 3.490530 4.668947 4.883099 12 H 3.451685 2.139449 2.767699 4.217878 4.917358 13 C 3.781479 2.485844 1.344308 2.441393 3.674046 14 H 4.222717 2.772678 2.142021 3.452210 4.600457 15 H 4.663177 3.486536 2.136936 2.696452 4.037711 16 H 3.928829 3.501735 2.190057 1.095741 2.135826 17 O 5.539337 4.853584 3.557949 3.142050 4.115776 18 S 5.573398 4.885012 3.874178 3.759120 4.597851 19 O 6.147925 5.281794 4.467584 4.753929 5.651428 6 7 8 9 10 6 C 0.000000 7 H 2.130704 0.000000 8 H 2.184233 4.306603 0.000000 9 H 1.089181 2.492694 2.459327 0.000000 10 C 3.675095 2.638147 5.305478 4.572823 0.000000 11 H 4.047999 2.439389 5.941552 4.767417 1.085015 12 H 4.598817 3.718135 6.000474 5.558876 1.080027 13 C 4.216976 4.658930 4.571466 5.303955 2.942086 14 H 4.919339 4.926948 5.559554 6.003150 2.702116 15 H 4.872829 5.613381 4.756711 5.931717 4.024774 16 H 3.446880 5.018153 2.498260 4.311675 4.660652 17 O 5.258070 6.552922 4.384446 6.108481 5.715897 18 S 5.463870 6.466958 4.984582 6.291866 5.580216 19 O 6.305613 6.917817 6.184388 7.175981 5.661679 11 12 13 14 15 11 H 0.000000 12 H 1.805395 0.000000 13 C 4.027024 2.696916 0.000000 14 H 3.729473 2.080601 1.079696 0.000000 15 H 5.109694 3.724239 1.082694 1.804737 0.000000 16 H 5.621480 4.921944 2.634393 3.714068 2.424526 17 O 6.714311 5.690913 3.325779 4.136010 2.735237 18 S 6.486557 5.541534 3.681977 4.273974 3.385111 19 O 6.504606 5.435902 4.034271 4.286278 3.851215 16 17 18 19 16 H 0.000000 17 O 2.455516 0.000000 18 S 3.425705 1.411615 0.000000 19 O 4.561168 2.627988 1.405732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5173955 0.5253888 0.4573031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19361 -1.12490 -1.08566 -1.00881 -0.98555 Alpha occ. eigenvalues -- -0.89837 -0.83199 -0.76292 -0.74364 -0.71543 Alpha occ. eigenvalues -- -0.62468 -0.60155 -0.58879 -0.56557 -0.55149 Alpha occ. eigenvalues -- -0.54853 -0.52265 -0.52004 -0.50204 -0.48967 Alpha occ. eigenvalues -- -0.48261 -0.44778 -0.44664 -0.44432 -0.42154 Alpha occ. eigenvalues -- -0.39682 -0.39462 -0.35961 -0.31567 Alpha virt. eigenvalues -- -0.02503 -0.02152 0.00888 0.04135 0.04240 Alpha virt. eigenvalues -- 0.09791 0.10478 0.14440 0.14652 0.15781 Alpha virt. eigenvalues -- 0.17153 0.19297 0.20081 0.20189 0.21504 Alpha virt. eigenvalues -- 0.21879 0.22146 0.22386 0.22565 0.22828 Alpha virt. eigenvalues -- 0.23158 0.23244 0.24298 0.29622 0.30442 Alpha virt. eigenvalues -- 0.30768 0.31914 0.34554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.940465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.950133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167825 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.849428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855012 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842956 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841342 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.366460 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834175 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831038 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.584136 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.852565 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 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.562993 Mulliken charges: 1 1 C -0.174580 2 C 0.059535 3 C 0.049867 4 C -0.167825 5 C -0.150118 6 C -0.136143 7 H 0.150572 8 H 0.147021 9 H 0.144988 10 C -0.365934 11 H 0.157044 12 H 0.158658 13 C -0.366460 14 H 0.158283 15 H 0.165825 16 H 0.168962 17 O -0.584136 18 S 1.147435 19 O -0.562993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024008 2 C 0.059535 3 C 0.049867 4 C 0.001137 5 C -0.003096 6 C 0.008845 10 C -0.050233 13 C -0.042353 17 O -0.584136 18 S 1.147435 19 O -0.562993 APT charges: 1 1 C -0.174580 2 C 0.059535 3 C 0.049867 4 C -0.167825 5 C -0.150118 6 C -0.136143 7 H 0.150572 8 H 0.147021 9 H 0.144988 10 C -0.365934 11 H 0.157044 12 H 0.158658 13 C -0.366460 14 H 0.158283 15 H 0.165825 16 H 0.168962 17 O -0.584136 18 S 1.147435 19 O -0.562993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024008 2 C 0.059535 3 C 0.049867 4 C 0.001137 5 C -0.003096 6 C 0.008845 10 C -0.050233 13 C -0.042353 17 O -0.584136 18 S 1.147435 19 O -0.562993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9310 Y= -0.2546 Z= 1.3996 Tot= 1.7002 N-N= 3.198175019888D+02 E-N=-5.685029731591D+02 KE=-3.400994239014D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 33.238 4.736 122.551 1.349 -3.112 77.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349516 -0.000490565 -0.001111833 2 6 0.001028044 0.000289348 0.001764286 3 6 -0.000554422 -0.000039108 -0.001224859 4 6 -0.000247127 0.000813496 -0.001280697 5 6 -0.000040931 -0.000327740 0.000550891 6 6 0.000752378 0.000414887 0.000770917 7 1 -0.000039637 0.000046660 0.000037571 8 1 -0.000028612 -0.000030326 0.000031912 9 1 -0.000186021 0.000099623 -0.000231509 10 6 0.000844400 0.000432765 0.001864513 11 1 -0.001097628 -0.001036410 -0.002495079 12 1 -0.000033244 0.000194838 0.000244316 13 6 -0.000460355 -0.000550639 0.000621652 14 1 0.000190096 -0.000042786 -0.000111320 15 1 0.000353682 -0.000023039 0.000241585 16 1 0.000227276 0.000233578 0.000529785 17 8 -0.002031921 0.002628927 0.001498774 18 16 0.001613320 -0.002257472 -0.001547356 19 8 0.000060219 -0.000356037 -0.000153548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628927 RMS 0.000935760 This type of calculation cannot be archived. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 19 minutes 8.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 14:49:19 2016.