Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12196. 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\ENDO-innerdi ene\ENDO-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,lqa) pm6 integral=grid=ul trafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,45=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,45=2,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1625 -0.025 0. C 0.61315 -1.24851 -0.54223 C 1.78624 1.26298 -1.37102 H -0.57168 -0.03616 0.80823 H 0.21969 -2.18853 -0.16841 C 2.29393 -0.02767 -1.91006 C 2.41175 2.43536 -1.55431 H 2.05074 3.37047 -1.1542 H 3.33328 2.54218 -2.10591 C 3.46403 -0.16564 -2.5481 H 4.15067 0.65176 -2.71934 H 3.82015 -1.10685 -2.94242 C 1.41388 -1.20509 -1.67574 H 1.61841 -2.10503 -2.25861 C 0.52901 1.1719 -0.59963 H 0.11111 2.11291 -0.23674 O 0.08146 -0.49107 -2.89752 S -0.66342 0.72045 -2.52013 O -2.02428 0.836 -2.09744 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162500 -0.025000 0.000000 2 6 0 0.613148 -1.248512 -0.542226 3 6 0 1.786235 1.262978 -1.371022 4 1 0 -0.571683 -0.036164 0.808230 5 1 0 0.219692 -2.188534 -0.168410 6 6 0 2.293932 -0.027666 -1.910065 7 6 0 2.411751 2.435359 -1.554307 8 1 0 2.050735 3.370474 -1.154200 9 1 0 3.333277 2.542179 -2.105911 10 6 0 3.464034 -0.165636 -2.548096 11 1 0 4.150674 0.651761 -2.719335 12 1 0 3.820154 -1.106852 -2.942416 13 6 0 1.413878 -1.205090 -1.675744 14 1 0 1.618407 -2.105026 -2.258606 15 6 0 0.529007 1.171904 -0.599632 16 1 0 0.111105 2.112908 -0.236738 17 8 0 0.081464 -0.491068 -2.897519 18 16 0 -0.663424 0.720447 -2.520129 19 8 0 -2.024280 0.836002 -2.097439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412117 0.000000 3 C 2.484976 2.893203 0.000000 4 H 1.091964 2.167336 3.463624 0.000000 5 H 2.170832 1.085443 3.976590 2.492548 0.000000 6 C 2.862055 2.487264 1.487980 3.949804 3.464849 7 C 3.678092 4.222580 1.341395 4.537718 5.301529 8 H 4.053006 4.876085 2.135067 4.725822 5.935240 9 H 4.591198 4.920727 2.137699 5.512603 5.985647 10 C 4.172853 3.650163 2.498290 5.250591 4.503419 11 H 4.874251 4.567815 2.789643 5.934444 5.479701 12 H 4.817328 4.008225 3.496026 5.873836 4.672096 13 C 2.401391 1.388495 2.514531 3.388063 2.159930 14 H 3.398158 2.165669 3.487037 4.299089 2.516406 15 C 1.387972 2.422559 1.477823 2.157087 3.402083 16 H 2.151590 3.412407 2.194321 2.485291 4.303355 17 O 2.935882 2.530577 2.883247 3.790266 3.216914 18 S 2.754795 3.068964 2.759641 3.414506 3.843520 19 O 3.150013 3.704040 3.902565 3.363573 4.231357 6 7 8 9 10 6 C 0.000000 7 C 2.491372 0.000000 8 H 3.489675 1.079286 0.000000 9 H 2.778974 1.079300 1.799094 0.000000 10 C 1.339873 2.976590 4.055174 2.746796 0.000000 11 H 2.136360 2.749976 3.775022 2.148979 1.081173 12 H 2.135356 4.056809 5.135660 3.775211 1.080831 13 C 1.488532 3.776687 4.649020 4.232158 2.458578 14 H 2.212067 4.662674 5.602475 4.955867 2.692839 15 C 2.504229 2.460172 2.730735 3.465611 3.768277 16 H 3.485228 2.670755 2.487041 3.749730 4.666506 17 O 2.466743 3.974723 4.672119 4.516804 3.416106 18 S 3.110917 3.651087 4.031757 4.411791 4.221591 19 O 4.407719 4.746715 4.890705 5.622680 5.597139 11 12 13 14 15 11 H 0.000000 12 H 1.803254 0.000000 13 C 3.468002 2.721080 0.000000 14 H 3.771542 2.512298 1.091533 0.000000 15 C 4.228495 4.638213 2.755198 3.831091 0.000000 16 H 4.961488 5.607548 3.844096 4.914355 1.091707 17 O 4.230400 3.789328 1.943679 2.318462 2.871595 18 S 4.818708 4.860022 2.955649 3.641215 2.305214 19 O 6.208926 6.216597 4.020549 4.684526 2.979182 16 17 18 19 16 H 0.000000 17 O 3.723081 0.000000 18 S 2.784371 1.471411 0.000000 19 O 3.106858 2.614460 1.429668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5583833 0.9422652 0.8591830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7646891511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644073261145E-02 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52116 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40587 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16937 0.18464 0.19322 0.20274 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353742 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900577 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853448 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008104 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.400766 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838116 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327581 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839677 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841807 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 3.877172 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854858 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349790 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828573 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624134 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810146 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 H 0.000000 5 H 0.000000 6 C 0.000000 7 C 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 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628704 Mulliken charges: 1 1 C 0.003297 2 C -0.353742 3 C 0.099423 4 H 0.146552 5 H 0.172569 6 C -0.008104 7 C -0.400766 8 H 0.161330 9 H 0.161884 10 C -0.327581 11 H 0.160323 12 H 0.158193 13 C 0.122828 14 H 0.145142 15 C -0.349790 16 H 0.171427 17 O -0.624134 18 S 1.189854 19 O -0.628704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149849 2 C -0.181173 3 C 0.099423 6 C -0.008104 7 C -0.077552 10 C -0.009065 13 C 0.267970 15 C -0.178363 17 O -0.624134 18 S 1.189854 19 O -0.628704 APT charges: 1 1 C 0.003297 2 C -0.353742 3 C 0.099423 4 H 0.146552 5 H 0.172569 6 C -0.008104 7 C -0.400766 8 H 0.161330 9 H 0.161884 10 C -0.327581 11 H 0.160323 12 H 0.158193 13 C 0.122828 14 H 0.145142 15 C -0.349790 16 H 0.171427 17 O -0.624134 18 S 1.189854 19 O -0.628704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149849 2 C -0.181173 3 C 0.099423 6 C -0.008104 7 C -0.077552 10 C -0.009065 13 C 0.267970 15 C -0.178363 17 O -0.624134 18 S 1.189854 19 O -0.628704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4719 Y= 0.3359 Z= 0.0770 Tot= 2.4958 N-N= 3.477646891511D+02 E-N=-6.237570769247D+02 KE=-3.449025790473D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.203 -15.592 98.105 -20.915 3.367 65.994 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014512 -0.000047043 -0.000014238 2 6 -0.000039426 0.000007143 0.000005783 3 6 0.000022918 0.000003648 -0.000002797 4 1 0.000004332 -0.000000419 0.000003865 5 1 -0.000001635 0.000001169 0.000001724 6 6 -0.000004542 0.000001650 0.000000825 7 6 -0.000004203 -0.000000670 -0.000009845 8 1 0.000000160 -0.000000298 0.000000503 9 1 -0.000001109 0.000000509 -0.000001453 10 6 0.000000013 0.000000458 0.000004274 11 1 0.000000103 0.000000401 -0.000000263 12 1 -0.000000026 -0.000000204 -0.000000412 13 6 0.000023542 0.000002731 0.000005276 14 1 0.000014891 -0.000004369 0.000003800 15 6 0.000023712 0.000042584 -0.000017985 16 1 0.000004422 0.000001879 0.000010648 17 8 0.000009311 -0.000028170 -0.000040123 18 16 -0.000009865 0.000017390 0.000072355 19 8 -0.000028083 0.000001611 -0.000021936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072355 RMS 0.000017816 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 0.3033 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 -0.519763 -0.375849 1.747529 2 6 0 -0.072736 -1.592012 1.207854 3 6 0 1.103284 0.917606 0.376311 4 1 0 -1.244178 -0.379700 2.564673 5 1 0 -0.449796 -2.536710 1.585963 6 6 0 1.610845 -0.372528 -0.163890 7 6 0 1.729983 2.089432 0.194893 8 1 0 1.367879 3.024641 0.593672 9 1 0 2.653468 2.195906 -0.353243 10 6 0 2.781893 -0.513177 -0.798690 11 1 0 3.472334 0.302635 -0.963857 12 1 0 3.135899 -1.454030 -1.195811 13 6 0 0.712931 -1.542356 0.052862 14 1 0 0.921177 -2.446369 -0.523253 15 6 0 -0.163701 0.824881 1.131695 16 1 0 -0.577105 1.764188 1.504114 17 8 0 -0.586869 -0.846067 -1.135012 18 16 0 -1.341228 0.376221 -0.766103 19 8 0 -2.705632 0.487529 -0.348351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.487478 2.893556 0.000000 4 H 1.092024 2.164009 3.461576 0.000000 5 H 2.168022 1.085171 3.975879 2.498321 0.000000 6 C 2.862347 2.490636 1.487912 3.949211 3.462934 7 C 3.680984 4.222429 1.341208 4.534104 5.299783 8 H 4.056835 4.875046 2.134679 4.721994 5.934409 9 H 4.593099 4.921131 2.137608 5.508141 5.982342 10 C 4.171693 3.652260 2.499099 5.247787 4.497228 11 H 4.873274 4.568757 2.790455 5.929721 5.472346 12 H 4.815558 4.011482 3.496821 5.872011 4.665584 13 C 2.398368 1.397764 2.511654 3.389873 2.165889 14 H 3.394085 2.171294 3.486933 4.300601 2.517244 15 C 1.395631 2.419803 1.477989 2.161452 3.404189 16 H 2.154599 3.406793 2.193707 2.483149 4.303560 17 O 2.921412 2.511930 2.872500 3.786452 3.206364 18 S 2.749320 3.062600 2.752062 3.416856 3.848640 19 O 3.148992 3.698433 3.901018 3.372483 4.239857 6 7 8 9 10 6 C 0.000000 7 C 2.490816 0.000000 8 H 3.489082 1.079241 0.000000 9 H 2.778447 1.079173 1.798941 0.000000 10 C 1.339442 2.977801 4.056386 2.748463 0.000000 11 H 2.135634 2.751569 3.776764 2.151247 1.081453 12 H 2.135486 4.057929 5.136793 3.776863 1.080847 13 C 1.490547 3.774182 4.645309 4.231454 2.462712 14 H 2.214859 4.662981 5.601697 4.957867 2.697287 15 C 2.502268 2.462260 2.733889 3.467158 3.767401 16 H 3.483522 2.672545 2.490102 3.751367 4.666066 17 O 2.448932 3.969081 4.668165 4.512709 3.401836 18 S 3.104516 3.645674 4.025218 4.409002 4.218082 19 O 4.405190 4.747198 4.890587 5.624813 5.596172 11 12 13 14 15 11 H 0.000000 12 H 1.803570 0.000000 13 C 3.471601 2.727226 0.000000 14 H 3.776183 2.518346 1.092023 0.000000 15 C 4.229046 4.636603 2.745210 3.823204 0.000000 16 H 4.962356 5.606508 3.834522 4.907531 1.091740 17 O 4.222078 3.772575 1.893500 2.282415 2.847648 18 S 4.818185 4.855836 2.927663 3.625530 2.278049 19 O 6.211304 6.213802 3.995995 4.668200 2.960702 16 17 18 19 16 H 0.000000 17 O 3.711942 0.000000 18 S 2.768434 1.482949 0.000000 19 O 3.097113 2.624208 1.431260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5646275 0.9463788 0.8610968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1019974997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= -1.289259 -0.654607 3.303742 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604185303962E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089221 -0.001405985 0.000043132 2 6 -0.001034271 0.000642192 0.000835385 3 6 -0.000022589 0.000192258 -0.000078192 4 1 0.000234010 0.000058915 0.000110592 5 1 0.000270626 0.000023748 0.000088932 6 6 0.000041394 0.000198519 -0.000286317 7 6 0.000085712 0.000054132 0.000168192 8 1 -0.000006602 0.000008896 -0.000002422 9 1 0.000032798 0.000002009 0.000057560 10 6 0.000005692 -0.000189304 0.000234345 11 1 0.000044440 -0.000052028 0.000097561 12 1 -0.000027354 -0.000006780 -0.000016279 13 6 -0.003603815 0.002005645 -0.004334292 14 1 -0.000123925 0.000018607 -0.000130591 15 6 -0.001934137 0.000205805 -0.003552464 16 1 -0.000052894 -0.000041997 -0.000063620 17 8 0.004096381 -0.002994516 0.003380293 18 16 0.001906429 0.001769305 0.003197929 19 8 0.000177326 -0.000489421 0.000250257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334292 RMS 0.001397834 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 = 0.30331 NET REACTION COORDINATE UP TO THIS POINT = 0.30331 # 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 -0.519867 -0.381146 1.747314 2 6 0 -0.076796 -1.589011 1.210568 3 6 0 1.103170 0.918425 0.375987 4 1 0 -1.233326 -0.376424 2.573839 5 1 0 -0.435549 -2.538754 1.592626 6 6 0 1.610818 -0.371238 -0.165205 7 6 0 1.730533 2.089809 0.195646 8 1 0 1.367421 3.025102 0.593226 9 1 0 2.655458 2.196107 -0.349851 10 6 0 2.782196 -0.514135 -0.797714 11 1 0 3.475641 0.300404 -0.958124 12 1 0 3.134458 -1.454638 -1.197246 13 6 0 0.694534 -1.532812 0.032793 14 1 0 0.910559 -2.442873 -0.532297 15 6 0 -0.173596 0.824540 1.114828 16 1 0 -0.580854 1.761762 1.499270 17 8 0 -0.572265 -0.856219 -1.122124 18 16 0 -1.337309 0.379025 -0.760465 19 8 0 -2.705145 0.485740 -0.347317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394040 0.000000 3 C 2.490717 2.894146 0.000000 4 H 1.091874 2.160194 3.459249 0.000000 5 H 2.164789 1.084751 3.974916 2.504974 0.000000 6 C 2.863154 2.494747 1.487893 3.948613 3.460595 7 C 3.684779 4.222585 1.340988 4.530184 5.297835 8 H 4.061564 4.874106 2.134270 4.717743 5.933464 9 H 4.595979 4.922117 2.137501 5.503501 5.978833 10 C 4.171148 3.655460 2.499786 5.245069 4.490734 11 H 4.873191 4.570877 2.791133 5.925135 5.464847 12 H 4.814240 4.015940 3.497517 5.870363 4.658717 13 C 2.395973 1.408993 2.508650 3.392755 2.173036 14 H 3.390201 2.177504 3.487177 4.302851 2.517240 15 C 1.404856 2.417388 1.478118 2.166577 3.407148 16 H 2.158078 3.400751 2.192925 2.480375 4.303983 17 O 2.908972 2.494780 2.863700 3.785148 3.196793 18 S 2.745001 3.057292 2.745617 3.420394 3.855340 19 O 3.148716 3.693213 3.900468 3.382710 4.249942 6 7 8 9 10 6 C 0.000000 7 C 2.490240 0.000000 8 H 3.488493 1.079210 0.000000 9 H 2.777881 1.079052 1.798796 0.000000 10 C 1.338885 2.978805 4.057400 2.749918 0.000000 11 H 2.134804 2.752918 3.778261 2.153227 1.081698 12 H 2.135496 4.058849 5.137731 3.778288 1.080862 13 C 1.492660 3.771365 4.641276 4.230422 2.466937 14 H 2.217384 4.663417 5.601274 4.959646 2.700649 15 C 2.500501 2.464043 2.736654 3.468433 3.766507 16 H 3.481896 2.673867 2.492533 3.752549 4.665399 17 O 2.432438 3.964653 4.665775 4.509024 3.387429 18 S 3.099788 3.640410 4.018677 4.405971 4.215382 19 O 4.403989 4.747956 4.890683 5.626849 5.595849 11 12 13 14 15 11 H 0.000000 12 H 1.803818 0.000000 13 C 3.475220 2.733557 0.000000 14 H 3.779754 2.522794 1.092797 0.000000 15 C 4.229513 4.635036 2.735244 3.816333 0.000000 16 H 4.962813 5.605353 3.825100 4.902095 1.091806 17 O 4.213101 3.755469 1.842931 2.250364 2.826278 18 S 4.817649 4.852814 2.900477 3.614980 2.251541 19 O 6.213659 6.211957 3.972009 4.656641 2.943025 16 17 18 19 16 H 0.000000 17 O 3.704809 0.000000 18 S 2.755103 1.497303 0.000000 19 O 3.090426 2.636353 1.432848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5699872 0.9499891 0.8626840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3883271413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000150 0.000000 0.000108 Rot= 1.000000 0.000000 -0.000038 -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) = 0.468727725513E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192093 -0.002528923 0.000163285 2 6 -0.001965176 0.001226947 0.001442077 3 6 0.000019026 0.000367305 -0.000105131 4 1 0.000489687 0.000138915 0.000313961 5 1 0.000606393 -0.000019307 0.000234621 6 6 0.000119807 0.000512189 -0.000530861 7 6 0.000217727 0.000145774 0.000349386 8 1 -0.000019946 0.000023454 -0.000020108 9 1 0.000079276 0.000004729 0.000121441 10 6 0.000113595 -0.000398389 0.000449588 11 1 0.000114128 -0.000095665 0.000208278 12 1 -0.000057886 -0.000015047 -0.000050133 13 6 -0.008461075 0.004517160 -0.009495247 14 1 -0.000360856 0.000122620 -0.000299006 15 6 -0.004537349 -0.000007081 -0.007839586 16 1 -0.000136010 -0.000107893 -0.000181266 17 8 0.009200882 -0.006741503 0.007643111 18 16 0.004477130 0.003918591 0.006911260 19 8 0.000292742 -0.001063879 0.000684331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009495247 RMS 0.003117357 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.60645 # 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 -0.520115 -0.386461 1.747517 2 6 0 -0.080869 -1.586180 1.213495 3 6 0 1.103230 0.919152 0.375827 4 1 0 -1.221938 -0.372875 2.583451 5 1 0 -0.420506 -2.540873 1.599390 6 6 0 1.611059 -0.370066 -0.166245 7 6 0 1.731030 2.090150 0.196365 8 1 0 1.366895 3.025598 0.592613 9 1 0 2.657339 2.196251 -0.346697 10 6 0 2.782525 -0.514990 -0.796805 11 1 0 3.478750 0.298293 -0.952915 12 1 0 3.133084 -1.455146 -1.198665 13 6 0 0.676185 -1.523105 0.012592 14 1 0 0.901212 -2.439697 -0.540118 15 6 0 -0.183404 0.824269 1.098056 16 1 0 -0.584353 1.759304 1.494699 17 8 0 -0.557495 -0.867089 -1.109870 18 16 0 -1.333641 0.382176 -0.754964 19 8 0 -2.704776 0.484046 -0.346150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384717 0.000000 3 C 2.494275 2.894904 0.000000 4 H 1.091571 2.156601 3.456783 0.000000 5 H 2.161795 1.084301 3.973746 2.512148 0.000000 6 C 2.864377 2.499047 1.487890 3.948001 3.457908 7 C 3.688811 4.222906 1.340737 4.526002 5.295655 8 H 4.066541 4.873398 2.133924 4.713292 5.932454 9 H 4.599168 4.923288 2.137353 5.498633 5.975009 10 C 4.171034 3.658931 2.500372 5.242333 4.483900 11 H 4.873617 4.573342 2.791795 5.920543 5.457044 12 H 4.813308 4.020594 3.498088 5.868725 4.651443 13 C 2.394380 1.421013 2.505778 3.396354 2.180943 14 H 3.386624 2.183606 3.487353 4.305369 2.516878 15 C 1.414581 2.415389 1.478528 2.172120 3.410533 16 H 2.161562 3.394825 2.192183 2.477516 4.304571 17 O 2.897768 2.478365 2.855864 3.785017 3.187540 18 S 2.741356 3.052653 2.739593 3.424558 3.862773 19 O 3.148646 3.688254 3.900190 3.393478 4.260652 6 7 8 9 10 6 C 0.000000 7 C 2.489687 0.000000 8 H 3.487982 1.079199 0.000000 9 H 2.777274 1.078991 1.798712 0.000000 10 C 1.338260 2.979729 4.058356 2.751200 0.000000 11 H 2.133969 2.754292 3.779786 2.155102 1.081910 12 H 2.135380 4.059678 5.138596 3.779535 1.080868 13 C 1.495149 3.768565 4.637262 4.229382 2.471454 14 H 2.219692 4.663745 5.600838 4.961190 2.703649 15 C 2.498998 2.465879 2.739480 3.469794 3.765747 16 H 3.480343 2.675094 2.494920 3.753694 4.664683 17 O 2.416627 3.960916 4.664197 4.505734 3.373087 18 S 3.095758 3.635163 4.012049 4.402893 4.213013 19 O 4.403216 4.748712 4.890733 5.628847 5.595680 11 12 13 14 15 11 H 0.000000 12 H 1.804003 0.000000 13 C 3.479090 2.740094 0.000000 14 H 3.782947 2.526712 1.093740 0.000000 15 C 4.230190 4.633547 2.725305 3.809656 0.000000 16 H 4.963282 5.604126 3.815731 4.896835 1.091960 17 O 4.204048 3.738190 1.792273 2.219355 2.806345 18 S 4.817191 4.850180 2.873784 3.606063 2.225348 19 O 6.216001 6.210302 3.948195 4.646401 2.925543 16 17 18 19 16 H 0.000000 17 O 3.698978 0.000000 18 S 2.742061 1.512952 0.000000 19 O 3.084024 2.649462 1.434405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5748590 0.9533614 0.8641138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6531746099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000177 0.000000 0.000121 Rot= 1.000000 0.000006 -0.000042 -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) = 0.224024879446E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360525 -0.003663871 0.000420321 2 6 -0.002909390 0.001755162 0.002077823 3 6 0.000128559 0.000515480 -0.000119513 4 1 0.000787096 0.000239028 0.000563401 5 1 0.000997840 -0.000072705 0.000393796 6 6 0.000273604 0.000795047 -0.000693869 7 6 0.000325462 0.000230348 0.000550981 8 1 -0.000037080 0.000038965 -0.000042208 9 1 0.000124747 0.000004898 0.000190437 10 6 0.000241535 -0.000596672 0.000680740 11 1 0.000181788 -0.000144221 0.000313399 12 1 -0.000089693 -0.000022530 -0.000083522 13 6 -0.013568101 0.007224505 -0.014895230 14 1 -0.000520133 0.000195766 -0.000416854 15 6 -0.007285345 -0.000203780 -0.012358427 16 1 -0.000218031 -0.000165106 -0.000284973 17 8 0.014617154 -0.011198266 0.011645919 18 16 0.006980397 0.006730762 0.010848979 19 8 0.000330116 -0.001662810 0.001208799 ------------------------------------------------------------------- Cartesian Forces: Max 0.014895230 RMS 0.004938550 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 0.90967 # 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 -0.520508 -0.391484 1.748036 2 6 0 -0.084788 -1.583630 1.216327 3 6 0 1.103407 0.919810 0.375683 4 1 0 -1.209799 -0.368979 2.593577 5 1 0 -0.404552 -2.543031 1.606206 6 6 0 1.611437 -0.368978 -0.167121 7 6 0 1.731470 2.090474 0.197115 8 1 0 1.366265 3.026159 0.591849 9 1 0 2.659249 2.196320 -0.343512 10 6 0 2.782877 -0.515801 -0.795887 11 1 0 3.481811 0.296140 -0.947929 12 1 0 3.131676 -1.455605 -1.200074 13 6 0 0.657814 -1.513307 -0.007529 14 1 0 0.893089 -2.436714 -0.546804 15 6 0 -0.193295 0.823950 1.081310 16 1 0 -0.587913 1.756833 1.490055 17 8 0 -0.542707 -0.878591 -1.098211 18 16 0 -1.330075 0.385671 -0.749463 19 8 0 -2.704485 0.482347 -0.344877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376146 0.000000 3 C 2.497988 2.895808 0.000000 4 H 1.091131 2.153565 3.454121 0.000000 5 H 2.159332 1.083838 3.972329 2.519886 0.000000 6 C 2.865925 2.503296 1.487853 3.947255 3.454766 7 C 3.692815 4.223343 1.340450 4.521394 5.293156 8 H 4.071483 4.872954 2.133666 4.708501 5.931323 9 H 4.602408 4.924516 2.137139 5.493340 5.970739 10 C 4.171253 3.662345 2.500835 5.239416 4.476541 11 H 4.874384 4.575825 2.792440 5.915729 5.448699 12 H 4.812708 4.025050 3.498497 5.866937 4.643556 13 C 2.393520 1.433258 2.503091 3.400473 2.189314 14 H 3.383418 2.189208 3.487330 4.308093 2.516074 15 C 1.424385 2.413803 1.479369 2.177914 3.414192 16 H 2.164802 3.389212 2.191574 2.474587 4.305339 17 O 2.887713 2.462490 2.848912 3.786029 3.178572 18 S 2.738041 3.048478 2.733696 3.429268 3.870796 19 O 3.148590 3.683535 3.900079 3.404901 4.271923 6 7 8 9 10 6 C 0.000000 7 C 2.489173 0.000000 8 H 3.487564 1.079211 0.000000 9 H 2.776649 1.079006 1.798705 0.000000 10 C 1.337601 2.980634 4.059321 2.752368 0.000000 11 H 2.133153 2.755803 3.781462 2.156991 1.082070 12 H 2.135152 4.060467 5.139443 3.780667 1.080860 13 C 1.498117 3.765881 4.633348 4.228470 2.476372 14 H 2.221647 4.663875 5.600304 4.962424 2.706150 15 C 2.497742 2.467915 2.742540 3.471386 3.765157 16 H 3.478857 2.676294 2.497353 3.754887 4.663971 17 O 2.401452 3.957916 4.663427 4.503018 3.358947 18 S 3.092105 3.629797 4.005191 4.399768 4.210842 19 O 4.402674 4.749476 4.890750 5.630928 5.595610 11 12 13 14 15 11 H 0.000000 12 H 1.804102 0.000000 13 C 3.483305 2.746905 0.000000 14 H 3.785614 2.529942 1.094921 0.000000 15 C 4.231170 4.632118 2.715277 3.803014 0.000000 16 H 4.963873 5.602847 3.806365 4.891626 1.092276 17 O 4.195155 3.720808 1.741752 2.189362 2.787660 18 S 4.816810 4.847739 2.847505 3.598526 2.199112 19 O 6.218408 6.208687 3.924473 4.637266 2.908054 16 17 18 19 16 H 0.000000 17 O 3.694134 0.000000 18 S 2.728797 1.529684 0.000000 19 O 3.077526 2.663259 1.435980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5793619 0.9565756 0.8654162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9032714283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000205 0.000000 0.000135 Rot= 1.000000 0.000012 -0.000045 -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) = -0.125421833428E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574770 -0.004363567 0.000764184 2 6 -0.003573704 0.002028868 0.002448260 3 6 0.000229884 0.000616658 -0.000207292 4 1 0.001089484 0.000346927 0.000806018 5 1 0.001389066 -0.000115525 0.000528104 6 6 0.000399820 0.001008334 -0.000812945 7 6 0.000386436 0.000307118 0.000789646 8 1 -0.000059112 0.000056047 -0.000070462 9 1 0.000171972 -0.000000735 0.000270974 10 6 0.000361474 -0.000782161 0.000934767 11 1 0.000248642 -0.000196953 0.000413257 12 1 -0.000125201 -0.000030440 -0.000114141 13 6 -0.017989758 0.009570443 -0.019424563 14 1 -0.000615948 0.000258067 -0.000483089 15 6 -0.009829733 -0.000452331 -0.016361235 16 1 -0.000315663 -0.000215338 -0.000410971 17 8 0.019153583 -0.015438423 0.014697359 18 16 0.009261037 0.009688900 0.014504638 19 8 0.000392491 -0.002285890 0.001727493 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424563 RMS 0.006529133 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.21290 # 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 -0.521026 -0.395992 1.748789 2 6 0 -0.088419 -1.581415 1.218842 3 6 0 1.103623 0.920415 0.375439 4 1 0 -1.196719 -0.364648 2.604242 5 1 0 -0.387527 -2.545169 1.613007 6 6 0 1.611840 -0.367948 -0.167927 7 6 0 1.731851 2.090794 0.197963 8 1 0 1.365482 3.026814 0.590902 9 1 0 2.661334 2.196276 -0.339988 10 6 0 2.783254 -0.516621 -0.794895 11 1 0 3.484992 0.293793 -0.942841 12 1 0 3.130128 -1.456063 -1.201514 13 6 0 0.639417 -1.503497 -0.027381 14 1 0 0.885888 -2.433750 -0.552631 15 6 0 -0.203458 0.823463 1.064445 16 1 0 -0.591956 1.754343 1.484787 17 8 0 -0.528096 -0.890615 -1.087119 18 16 0 -1.326462 0.389513 -0.743838 19 8 0 -2.704182 0.480536 -0.343504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368657 0.000000 3 C 2.501700 2.896800 0.000000 4 H 1.090570 2.151322 3.451162 0.000000 5 H 2.157595 1.083352 3.970564 2.528242 0.000000 6 C 2.867700 2.507291 1.487754 3.946255 3.451011 7 C 3.696569 4.223825 1.340133 4.516182 5.290205 8 H 4.076177 4.872772 2.133520 4.703235 5.929985 9 H 4.605460 4.925652 2.136848 5.487385 5.965823 10 C 4.171708 3.665437 2.501183 5.236164 4.468428 11 H 4.875331 4.578050 2.793105 5.910478 5.439528 12 H 4.812376 4.029004 3.498736 5.864859 4.634822 13 C 2.393318 1.445298 2.500621 3.404968 2.197855 14 H 3.380592 2.194052 3.486997 4.310949 2.514755 15 C 1.433962 2.412574 1.480740 2.183838 3.417964 16 H 2.167641 3.384015 2.191136 2.471647 4.306278 17 O 2.878728 2.447035 2.842783 3.788118 3.169857 18 S 2.734764 3.044573 2.727628 3.434419 3.879262 19 O 3.148358 3.678965 3.899969 3.417014 4.283657 6 7 8 9 10 6 C 0.000000 7 C 2.488713 0.000000 8 H 3.487251 1.079240 0.000000 9 H 2.776021 1.079100 1.798773 0.000000 10 C 1.336938 2.981582 4.060350 2.753474 0.000000 11 H 2.132391 2.757563 3.783397 2.159001 1.082171 12 H 2.134829 4.061270 5.140323 3.781742 1.080838 13 C 1.501610 3.763393 4.629596 4.227789 2.481742 14 H 2.223183 4.663749 5.599593 4.963322 2.708149 15 C 2.496699 2.470292 2.746010 3.473339 3.764760 16 H 3.477398 2.677536 2.499955 3.756196 4.663290 17 O 2.386927 3.955705 4.663436 4.501063 3.345192 18 S 3.088534 3.624173 3.997931 4.396591 4.208735 19 O 4.402136 4.750212 4.890686 5.633165 5.595537 11 12 13 14 15 11 H 0.000000 12 H 1.804116 0.000000 13 C 3.487925 2.753994 0.000000 14 H 3.787756 2.532495 1.096361 0.000000 15 C 4.232542 4.630724 2.705044 3.796189 0.000000 16 H 4.964684 5.601502 3.796900 4.886228 1.092774 17 O 4.186707 3.703434 1.691673 2.160161 2.769960 18 S 4.816519 4.845287 2.821609 3.591917 2.172404 19 O 6.220929 6.206913 3.900766 4.628758 2.890249 16 17 18 19 16 H 0.000000 17 O 3.689794 0.000000 18 S 2.714596 1.547241 0.000000 19 O 3.070298 2.677381 1.437590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5836264 0.9597162 0.8666298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1460856582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000231 0.000001 0.000146 Rot= 1.000000 0.000018 -0.000046 -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) = -0.556128434999E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.91D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764589 -0.004423760 0.001062650 2 6 -0.003778943 0.002024739 0.002394879 3 6 0.000245537 0.000664417 -0.000409419 4 1 0.001360259 0.000449801 0.001000148 5 1 0.001725223 -0.000134562 0.000613760 6 6 0.000413688 0.001135510 -0.000911383 7 6 0.000387916 0.000366858 0.001069081 8 1 -0.000085892 0.000072774 -0.000102261 9 1 0.000220741 -0.000012841 0.000366878 10 6 0.000456647 -0.000959695 0.001208079 11 1 0.000311972 -0.000252138 0.000508080 12 1 -0.000163315 -0.000039788 -0.000139618 13 6 -0.020899132 0.011070871 -0.022138171 14 1 -0.000646469 0.000303853 -0.000499711 15 6 -0.011882996 -0.000804840 -0.019319374 16 1 -0.000433920 -0.000251145 -0.000565969 17 8 0.021777951 -0.018615942 0.016222096 18 16 0.011210270 0.012332457 0.017476143 19 8 0.000545055 -0.002926569 0.002164114 ------------------------------------------------------------------- Cartesian Forces: Max 0.022138171 RMS 0.007615823 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 1.51614 # 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 -0.521630 -0.399869 1.749679 2 6 0 -0.091674 -1.579512 1.220912 3 6 0 1.103785 0.920985 0.374998 4 1 0 -1.182421 -0.359762 2.615502 5 1 0 -0.369183 -2.547204 1.619788 6 6 0 1.612169 -0.366953 -0.168732 7 6 0 1.732166 2.091119 0.198984 8 1 0 1.364475 3.027581 0.589732 9 1 0 2.663733 2.196086 -0.335782 10 6 0 2.783656 -0.517507 -0.793759 11 1 0 3.488453 0.291104 -0.937335 12 1 0 3.128341 -1.456572 -1.203024 13 6 0 0.621105 -1.493789 -0.046749 14 1 0 0.879426 -2.430731 -0.557787 15 6 0 -0.214119 0.822700 1.047206 16 1 0 -0.596879 1.751812 1.478367 17 8 0 -0.513935 -0.903069 -1.076670 18 16 0 -1.322646 0.393751 -0.737947 19 8 0 -2.703778 0.478490 -0.342020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362357 0.000000 3 C 2.505270 2.897789 0.000000 4 H 1.089909 2.149976 3.447740 0.000000 5 H 2.156655 1.082839 3.968308 2.537263 0.000000 6 C 2.869578 2.510874 1.487575 3.944837 3.446455 7 C 3.699902 4.224247 1.339798 4.510122 5.286624 8 H 4.080476 4.872788 2.133499 4.697288 5.928306 9 H 4.608109 4.926531 2.136476 5.480450 5.960003 10 C 4.172269 3.668007 2.501443 5.232371 4.459290 11 H 4.876295 4.579798 2.793852 5.904518 5.429201 12 H 4.812210 4.032255 3.498822 5.862320 4.624978 13 C 2.393671 1.456834 2.498397 3.409736 2.206286 14 H 3.378130 2.198040 3.486320 4.313918 2.512852 15 C 1.443158 2.411595 1.482698 2.189835 3.421717 16 H 2.170024 3.379236 2.190880 2.468741 4.307364 17 O 2.870805 2.432028 2.837522 3.791330 3.161489 18 S 2.731253 3.040754 2.721064 3.439922 3.888087 19 O 3.147776 3.674400 3.899674 3.429888 4.295794 6 7 8 9 10 6 C 0.000000 7 C 2.488319 0.000000 8 H 3.487045 1.079279 0.000000 9 H 2.775403 1.079263 1.798897 0.000000 10 C 1.336304 2.982633 4.061499 2.754580 0.000000 11 H 2.131721 2.759677 3.785700 2.161246 1.082223 12 H 2.134434 4.062148 5.141287 3.782840 1.080809 13 C 1.505605 3.761171 4.626067 4.227416 2.487525 14 H 2.224287 4.663368 5.598683 4.963917 2.709649 15 C 2.495817 2.473134 2.750044 3.475755 3.764566 16 H 3.475916 2.678881 2.502832 3.757673 4.662659 17 O 2.373202 3.954418 4.664261 4.500139 3.332087 18 S 3.084772 3.618118 3.990039 4.393332 4.206569 19 O 4.401386 4.750880 4.890472 5.635632 5.595356 11 12 13 14 15 11 H 0.000000 12 H 1.804063 0.000000 13 C 3.492947 2.761266 0.000000 14 H 3.789389 2.534351 1.098066 0.000000 15 C 4.234387 4.629325 2.694524 3.789018 0.000000 16 H 4.965805 5.600076 3.787267 4.880479 1.093461 17 O 4.179064 3.686259 1.642559 2.131771 2.753001 18 S 4.816323 4.842652 2.796199 3.585984 2.144668 19 O 6.223604 6.204789 3.877102 4.620550 2.871730 16 17 18 19 16 H 0.000000 17 O 3.685579 0.000000 18 S 2.698725 1.565404 0.000000 19 O 3.061729 2.691437 1.439258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5877693 0.9628611 0.8677882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3874265169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -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) = -0.103146267013E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=3.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859446 -0.003906221 0.001198770 2 6 -0.003514533 0.001837493 0.001977385 3 6 0.000113301 0.000664894 -0.000722320 4 1 0.001571976 0.000537025 0.001115497 5 1 0.001964566 -0.000122131 0.000644200 6 6 0.000284854 0.001175891 -0.000995469 7 6 0.000327957 0.000398588 0.001383772 8 1 -0.000116589 0.000086441 -0.000133016 9 1 0.000268598 -0.000029861 0.000477922 10 6 0.000515482 -0.001133807 0.001491466 11 1 0.000366640 -0.000306084 0.000595007 12 1 -0.000200240 -0.000051313 -0.000156446 13 6 -0.021695881 0.011396625 -0.022534485 14 1 -0.000611919 0.000322676 -0.000469235 15 6 -0.013259141 -0.001237891 -0.021008506 16 1 -0.000565114 -0.000268492 -0.000739576 17 8 0.021858015 -0.020180443 0.015878792 18 16 0.012729892 0.014391954 0.019517272 19 8 0.000821584 -0.003575344 0.002478969 ------------------------------------------------------------------- Cartesian Forces: Max 0.022534485 RMS 0.008047379 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.81937 # 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 -0.522261 -0.403070 1.750598 2 6 0 -0.094492 -1.577841 1.222498 3 6 0 1.103769 0.921536 0.374252 4 1 0 -1.166497 -0.354142 2.627441 5 1 0 -0.349172 -2.549025 1.626628 6 6 0 1.612336 -0.365972 -0.169595 7 6 0 1.732399 2.091449 0.200277 8 1 0 1.363143 3.028475 0.588295 9 1 0 2.666607 2.195710 -0.330450 10 6 0 2.784087 -0.518530 -0.792390 11 1 0 3.492364 0.287909 -0.931068 12 1 0 3.126219 -1.457199 -1.204623 13 6 0 0.603172 -1.484386 -0.065352 14 1 0 0.873681 -2.427702 -0.562342 15 6 0 -0.225555 0.821565 1.029206 16 1 0 -0.603100 1.749212 1.470237 17 8 0 -0.500634 -0.915889 -1.067096 18 16 0 -1.318456 0.398512 -0.731613 19 8 0 -2.703166 0.476049 -0.340386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357189 0.000000 3 C 2.508562 2.898661 0.000000 4 H 1.089169 2.149535 3.443592 0.000000 5 H 2.156491 1.082304 3.965385 2.546991 0.000000 6 C 2.871414 2.513924 1.487309 3.942774 3.440879 7 C 3.702649 4.224471 1.339455 4.502849 5.282179 8 H 4.084262 4.872890 2.133607 4.690341 5.926100 9 H 4.610130 4.926967 2.136021 5.472071 5.952948 10 C 4.172775 3.669895 2.501662 5.227751 4.448805 11 H 4.877089 4.580874 2.794768 5.897475 5.417324 12 H 4.812060 4.034656 3.498790 5.859084 4.613719 13 C 2.394476 1.467660 2.496459 3.414720 2.214319 14 H 3.376015 2.201199 3.485333 4.317024 2.510314 15 C 1.451955 2.410744 1.485281 2.195909 3.425357 16 H 2.171970 3.374810 2.190807 2.465895 4.308571 17 O 2.864061 2.417720 2.833324 3.795858 3.153763 18 S 2.727239 3.036875 2.713608 3.445697 3.897279 19 O 3.146651 3.669639 3.898964 3.443627 4.308307 6 7 8 9 10 6 C 0.000000 7 C 2.487999 0.000000 8 H 3.486941 1.079317 0.000000 9 H 2.774811 1.079484 1.799057 0.000000 10 C 1.335720 2.983861 4.062833 2.755774 0.000000 11 H 2.131175 2.762276 3.788501 2.163867 1.082235 12 H 2.133987 4.063174 5.142399 3.784068 1.080782 13 C 1.510010 3.759296 4.622847 4.227428 2.493562 14 H 2.224993 4.662800 5.597624 4.964302 2.710629 15 C 2.495037 2.476552 2.754780 3.478727 3.764573 16 H 3.474365 2.680389 2.506082 3.759365 4.662100 17 O 2.360627 3.954334 4.666046 4.500680 3.320052 18 S 3.080559 3.611395 3.981185 4.389941 4.204226 19 O 4.400197 4.751429 4.890010 5.638422 5.594947 11 12 13 14 15 11 H 0.000000 12 H 1.803968 0.000000 13 C 3.498274 2.768473 0.000000 14 H 3.790515 2.535414 1.100009 0.000000 15 C 4.236789 4.627866 2.683701 3.781412 0.000000 16 H 4.967343 5.598551 3.777470 4.874307 1.094339 17 O 4.172729 3.669604 1.595327 2.104541 2.736584 18 S 4.816223 4.839684 2.771617 3.580726 2.115157 19 O 6.226467 6.202103 3.853676 4.612468 2.851968 16 17 18 19 16 H 0.000000 17 O 3.681212 0.000000 18 S 2.680349 1.583992 0.000000 19 O 3.051160 2.704948 1.441004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5918808 0.9660835 0.8689166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6305166112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000290 0.000003 0.000168 Rot= 1.000000 0.000033 -0.000045 -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) = -0.150928694417E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=3.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812074 -0.002995987 0.001103247 2 6 -0.002857298 0.001582881 0.001380343 3 6 -0.000199152 0.000630330 -0.001121227 4 1 0.001703195 0.000600644 0.001132780 5 1 0.002076881 -0.000075582 0.000627000 6 6 0.000033206 0.001137456 -0.001058709 7 6 0.000208975 0.000390928 0.001724680 8 1 -0.000150037 0.000094124 -0.000157325 9 1 0.000311372 -0.000049267 0.000600292 10 6 0.000533692 -0.001302330 0.001772690 11 1 0.000405613 -0.000353689 0.000666395 12 1 -0.000230130 -0.000065268 -0.000159331 13 6 -0.020090678 0.010396734 -0.020535376 14 1 -0.000514378 0.000302490 -0.000395188 15 6 -0.013845524 -0.001675790 -0.021388638 16 1 -0.000692807 -0.000265351 -0.000907819 17 8 0.019194480 -0.019902290 0.013584259 18 16 0.013707064 0.015769018 0.020464533 19 8 0.001217600 -0.004219051 0.002667396 ------------------------------------------------------------------- Cartesian Forces: Max 0.021388638 RMS 0.007796220 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= -0.0014275919 Current lowest Hessian eigenvalue = 0.0001622063 Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12259 # 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 -0.522833 -0.405557 1.751397 2 6 0 -0.096770 -1.576289 1.223627 3 6 0 1.103390 0.922092 0.373043 4 1 0 -1.148398 -0.347508 2.640130 5 1 0 -0.327055 -2.550458 1.633737 6 6 0 1.612247 -0.364984 -0.170576 7 6 0 1.732514 2.091775 0.202003 8 1 0 1.361313 3.029506 0.586540 9 1 0 2.670185 2.195092 -0.323323 10 6 0 2.784554 -0.519786 -0.790653 11 1 0 3.496916 0.283989 -0.923635 12 1 0 3.123658 -1.458044 -1.206280 13 6 0 0.586195 -1.475658 -0.082733 14 1 0 0.868818 -2.424846 -0.566236 15 6 0 -0.238118 0.819961 1.009924 16 1 0 -0.611138 1.746516 1.459729 17 8 0 -0.488883 -0.929003 -1.058871 18 16 0 -1.313682 0.404031 -0.724623 19 8 0 -2.702202 0.472964 -0.338521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353028 0.000000 3 C 2.511397 2.899273 0.000000 4 H 1.088369 2.149955 3.438330 0.000000 5 H 2.157029 1.081769 3.961581 2.557424 0.000000 6 C 2.873011 2.516307 1.486951 3.939738 3.434055 7 C 3.704576 4.224298 1.339108 4.493798 5.276553 8 H 4.087365 4.872908 2.133846 4.681891 5.923107 9 H 4.611204 4.926704 2.135486 5.461542 5.944221 10 C 4.172994 3.670906 2.501902 5.221883 4.436598 11 H 4.877464 4.581043 2.795982 5.888816 5.403425 12 H 4.811703 4.036036 3.498685 5.854795 4.600705 13 C 2.395640 1.477547 2.494880 3.419871 2.221596 14 H 3.374262 2.203638 3.484145 4.320333 2.507144 15 C 1.460390 2.409910 1.488520 2.202082 3.428816 16 H 2.173543 3.370661 2.190928 2.463115 4.309869 17 O 2.858803 2.404690 2.830594 3.802066 3.147292 18 S 2.722416 3.032858 2.704717 3.451623 3.906956 19 O 3.144710 3.664426 3.897508 3.458301 4.321134 6 7 8 9 10 6 C 0.000000 7 C 2.487759 0.000000 8 H 3.486941 1.079350 0.000000 9 H 2.774266 1.079753 1.799234 0.000000 10 C 1.335202 2.985365 4.064449 2.757180 0.000000 11 H 2.130785 2.765550 3.792003 2.167065 1.082219 12 H 2.133501 4.064451 5.143751 3.785585 1.080771 13 C 1.514627 3.757885 4.620090 4.227919 2.499525 14 H 2.225368 4.662192 5.596552 4.964650 2.711026 15 C 2.494299 2.480653 2.760348 3.482349 3.764777 16 H 3.472717 2.682123 2.509797 3.761326 4.661659 17 O 2.349879 3.955946 4.669089 4.503411 3.309802 18 S 3.075615 3.603668 3.970877 4.386357 4.201587 19 O 4.398275 4.751781 4.889151 5.641674 5.594145 11 12 13 14 15 11 H 0.000000 12 H 1.803854 0.000000 13 C 3.503680 2.775138 0.000000 14 H 3.791098 2.535481 1.102093 0.000000 15 C 4.239858 4.626274 2.672687 3.773376 0.000000 16 H 4.969458 5.596920 3.767652 4.867758 1.095433 17 O 4.168481 3.654048 1.551602 2.079324 2.720601 18 S 4.816209 4.836249 2.748597 3.576443 2.082904 19 O 6.229537 6.198584 3.830940 4.604491 2.830268 16 17 18 19 16 H 0.000000 17 O 3.676506 0.000000 18 S 2.658426 1.602808 0.000000 19 O 3.037793 2.717203 1.442849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5960132 0.9694565 0.8700321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8749694543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000330 0.000003 0.000188 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194947880339E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.16D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603854 -0.001888006 0.000757839 2 6 -0.001898462 0.001339049 0.000816514 3 6 -0.000688156 0.000572849 -0.001575350 4 1 0.001731766 0.000633595 0.001038717 5 1 0.002037844 0.000003512 0.000577936 6 6 -0.000293541 0.001025061 -0.001091423 7 6 0.000034354 0.000333959 0.002080435 8 1 -0.000184387 0.000092820 -0.000168905 9 1 0.000342677 -0.000068111 0.000726615 10 6 0.000515252 -0.001452526 0.002036284 11 1 0.000420182 -0.000388231 0.000709385 12 1 -0.000245105 -0.000081568 -0.000140637 13 6 -0.016233215 0.008152375 -0.016484699 14 1 -0.000363309 0.000237542 -0.000284965 15 6 -0.013543671 -0.002009779 -0.020450925 16 1 -0.000792550 -0.000240291 -0.001035040 17 8 0.014080524 -0.017858810 0.009607214 18 16 0.013990833 0.016434023 0.020135641 19 8 0.001692818 -0.004837462 0.002745362 ------------------------------------------------------------------- Cartesian Forces: Max 0.020450925 RMS 0.006960758 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.42574 # 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 -0.523200 -0.407216 1.751843 2 6 0 -0.098262 -1.574726 1.224399 3 6 0 1.102346 0.922676 0.371106 4 1 0 -1.127603 -0.339491 2.653418 5 1 0 -0.302535 -2.551186 1.641493 6 6 0 1.611764 -0.363991 -0.171753 7 6 0 1.732430 2.092069 0.204430 8 1 0 1.358701 3.030664 0.584459 9 1 0 2.674772 2.194148 -0.313362 10 6 0 2.785072 -0.521412 -0.788334 11 1 0 3.502299 0.279067 -0.914579 12 1 0 3.120588 -1.459274 -1.207805 13 6 0 0.571179 -1.468262 -0.098120 14 1 0 0.865230 -2.422536 -0.569242 15 6 0 -0.252124 0.817814 0.988882 16 1 0 -0.621572 1.743749 1.446131 17 8 0 -0.479847 -0.942246 -1.052810 18 16 0 -1.308088 0.410668 -0.716795 19 8 0 -2.700673 0.468836 -0.336289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349760 0.000000 3 C 2.513453 2.899411 0.000000 4 H 1.087533 2.151150 3.431426 0.000000 5 H 2.158119 1.081281 3.956676 2.568331 0.000000 6 C 2.874050 2.517798 1.486511 3.935267 3.425817 7 C 3.705237 4.223405 1.338756 4.482167 5.269349 8 H 4.089420 4.872564 2.134210 4.671215 5.918958 9 H 4.610770 4.925326 2.134869 5.447860 5.933296 10 C 4.172554 3.670719 2.502251 5.214191 4.422370 11 H 4.877032 4.579936 2.797677 5.877858 5.387076 12 H 4.810773 4.036080 3.498564 5.848939 4.585688 13 C 2.397050 1.486116 2.493771 3.425047 2.227634 14 H 3.372935 2.205503 3.482947 4.323887 2.503512 15 C 1.468431 2.409023 1.492391 2.208280 3.431996 16 H 2.174807 3.366794 2.191286 2.460386 4.311197 17 O 2.855558 2.394017 2.829983 3.810384 3.143150 18 S 2.716460 3.028812 2.693672 3.457405 3.917299 19 O 3.141520 3.658475 3.894782 3.473657 4.333961 6 7 8 9 10 6 C 0.000000 7 C 2.487630 0.000000 8 H 3.487059 1.079377 0.000000 9 H 2.773827 1.080064 1.799412 0.000000 10 C 1.334768 2.987293 4.066490 2.758991 0.000000 11 H 2.130596 2.769765 3.796500 2.171129 1.082182 12 H 2.132979 4.066132 5.145483 3.787647 1.080792 13 C 1.519096 3.757126 4.618056 4.229029 2.504844 14 H 2.225515 4.661787 5.595706 4.965248 2.710732 15 C 2.493555 2.485467 2.766771 3.486669 3.765181 16 H 3.471010 2.684115 2.513983 3.763584 4.661440 17 O 2.342109 3.960036 4.673855 4.509476 3.302537 18 S 3.069642 3.594512 3.958460 4.382549 4.198554 19 O 4.395200 4.751806 4.887663 5.645586 5.592704 11 12 13 14 15 11 H 0.000000 12 H 1.803750 0.000000 13 C 3.508736 2.780462 0.000000 14 H 3.791048 2.534221 1.104111 0.000000 15 C 4.243714 4.624473 2.661868 3.765116 0.000000 16 H 4.972380 5.595221 3.758242 4.861095 1.096779 17 O 4.167518 3.640670 1.514193 2.057748 2.705212 18 S 4.816250 4.832282 2.728512 3.573811 2.046988 19 O 6.232760 6.193887 3.809736 4.596734 2.805932 16 17 18 19 16 H 0.000000 17 O 3.671425 0.000000 18 S 2.631854 1.621501 0.000000 19 O 3.020775 2.727017 1.444805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6001440 0.9730426 0.8711427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1147145874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000379 0.000000 0.000222 Rot= 1.000000 0.000058 -0.000034 -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) = -0.232265990796E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.20D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246740 -0.000761602 0.000204310 2 6 -0.000732874 0.001141538 0.000461701 3 6 -0.001289947 0.000500783 -0.002039943 4 1 0.001631350 0.000627286 0.000829005 5 1 0.001832839 0.000105821 0.000515293 6 6 -0.000640549 0.000831447 -0.001095531 7 6 -0.000185799 0.000225062 0.002429109 8 1 -0.000215618 0.000079554 -0.000159289 9 1 0.000352130 -0.000082424 0.000842290 10 6 0.000470368 -0.001559470 0.002260925 11 1 0.000400398 -0.000400758 0.000707501 12 1 -0.000235022 -0.000099590 -0.000090770 13 6 -0.011005727 0.005138851 -0.011329236 14 1 -0.000189182 0.000139566 -0.000158153 15 6 -0.012238131 -0.002096774 -0.018145560 16 1 -0.000829038 -0.000191570 -0.001071257 17 8 0.007569021 -0.014521570 0.004832263 18 16 0.013386571 0.016317157 0.018272850 19 8 0.002165949 -0.005393306 0.002734492 ------------------------------------------------------------------- Cartesian Forces: Max 0.018272850 RMS 0.005784801 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 = 0.30300 NET REACTION COORDINATE UP TO THIS POINT = 2.72874 # 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 -0.523100 -0.407810 1.751572 2 6 0 -0.098457 -1.573011 1.225016 3 6 0 1.100220 0.923300 0.368058 4 1 0 -1.104351 -0.329849 2.666442 5 1 0 -0.276112 -2.550683 1.650364 6 6 0 1.610684 -0.363064 -0.173244 7 6 0 1.732005 2.092267 0.207951 8 1 0 1.354937 3.031851 0.582264 9 1 0 2.680636 2.192826 -0.299251 10 6 0 2.785656 -0.523572 -0.785137 11 1 0 3.508520 0.272937 -0.903613 12 1 0 3.117142 -1.461144 -1.208621 13 6 0 0.559394 -1.463076 -0.110546 14 1 0 0.863342 -2.421281 -0.571087 15 6 0 -0.267372 0.815233 0.966318 16 1 0 -0.634552 1.741115 1.429356 17 8 0 -0.475095 -0.955241 -1.049847 18 16 0 -1.301571 0.418773 -0.708281 19 8 0 -2.698316 0.463100 -0.333512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347321 0.000000 3 C 2.514186 2.898753 0.000000 4 H 1.086700 2.152900 3.422438 0.000000 5 H 2.159433 1.080891 3.950589 2.578855 0.000000 6 C 2.874013 2.517988 1.486039 3.928909 3.416317 7 C 3.703869 4.221288 1.338383 4.467184 5.260235 8 H 4.089691 4.871369 2.134655 4.657566 5.913192 9 H 4.607940 4.922223 2.134178 5.430042 5.919818 10 C 4.170871 3.668807 2.502797 5.204141 4.406276 11 H 4.875180 4.576993 2.800005 5.864062 5.368340 12 H 4.808702 4.034251 3.498494 5.840971 4.568924 13 C 2.398512 1.492843 2.493260 3.429856 2.231987 14 H 3.372096 2.206945 3.482000 4.327527 2.499989 15 C 1.475756 2.408146 1.496630 2.214084 3.434733 16 H 2.175804 3.363418 2.191942 2.457638 4.312407 17 O 2.854808 2.387153 2.832135 3.820717 3.142637 18 S 2.709268 3.025281 2.679861 3.462381 3.928415 19 O 3.136499 3.651579 3.890098 3.488441 4.345771 6 7 8 9 10 6 C 0.000000 7 C 2.487705 0.000000 8 H 3.487355 1.079402 0.000000 9 H 2.773671 1.080402 1.799586 0.000000 10 C 1.334443 2.989819 4.069124 2.761509 0.000000 11 H 2.130662 2.775166 3.802283 2.176378 1.082125 12 H 2.132417 4.068416 5.147779 3.790644 1.080861 13 C 1.522881 3.757249 4.617059 4.230945 2.508781 14 H 2.225546 4.661929 5.595402 4.966532 2.709688 15 C 2.492805 2.490671 2.773585 3.491444 3.765764 16 H 3.469435 2.686211 2.518260 3.765980 4.661611 17 O 2.338713 3.967448 4.680780 4.520217 3.299834 18 S 3.062476 3.583663 3.943439 4.378646 4.195158 19 O 4.390411 4.751327 4.885282 5.650332 5.590298 11 12 13 14 15 11 H 0.000000 12 H 1.803674 0.000000 13 C 3.512839 2.783496 0.000000 14 H 3.790297 2.531389 1.105730 0.000000 15 C 4.248304 4.622465 2.652144 3.757279 0.000000 16 H 4.976278 5.593621 3.750153 4.854997 1.098400 17 O 4.171210 3.631159 1.486724 2.042032 2.691216 18 S 4.816264 4.827987 2.713270 3.573734 2.007742 19 O 6.235863 6.187736 3.791114 4.589281 2.779036 16 17 18 19 16 H 0.000000 17 O 3.666362 0.000000 18 S 2.600575 1.639404 0.000000 19 O 3.000024 2.732680 1.446828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6040984 0.9768449 0.8722511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3371685896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000424 -0.000005 0.000277 Rot= 1.000000 0.000075 -0.000018 -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) = -0.261867418576E-01 A.U. after 15 cycles NFock= 14 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.01D-05 Max=4.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.32D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=9.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203109 0.000192159 -0.000413086 2 6 0.000476039 0.001010765 0.000374566 3 6 -0.001821397 0.000417864 -0.002421261 4 1 0.001385512 0.000572022 0.000535471 5 1 0.001487296 0.000203772 0.000451232 6 6 -0.000957600 0.000554879 -0.001105876 7 6 -0.000411672 0.000085905 0.002718280 8 1 -0.000234441 0.000052952 -0.000117453 9 1 0.000324703 -0.000085533 0.000917850 10 6 0.000407459 -0.001594032 0.002418650 11 1 0.000340641 -0.000381861 0.000650802 12 1 -0.000190819 -0.000117939 -0.000004258 13 6 -0.006176541 0.002328430 -0.006691477 14 1 -0.000054181 0.000043808 -0.000056657 15 6 -0.009897456 -0.001781210 -0.014509968 16 1 -0.000760099 -0.000120505 -0.000961770 17 8 0.001630997 -0.010829874 0.000887793 18 16 0.011739042 0.015268030 0.014683822 19 8 0.002509409 -0.005819633 0.002643340 ------------------------------------------------------------------- Cartesian Forces: Max 0.015268030 RMS 0.004573530 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 = 0.30279 NET REACTION COORDINATE UP TO THIS POINT = 3.03153 # 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 -0.522161 -0.407097 1.750243 2 6 0 -0.096675 -1.570970 1.225764 3 6 0 1.096736 0.923943 0.363556 4 1 0 -1.080389 -0.318899 2.677518 5 1 0 -0.249311 -2.548392 1.660606 6 6 0 1.608731 -0.362369 -0.175280 7 6 0 1.731093 2.092308 0.213000 8 1 0 1.349784 3.032803 0.580757 9 1 0 2.687680 2.191290 -0.280076 10 6 0 2.786303 -0.526417 -0.780725 11 1 0 3.515183 0.265688 -0.890852 12 1 0 3.113899 -1.463985 -1.207532 13 6 0 0.551109 -1.460489 -0.119899 14 1 0 0.862804 -2.421356 -0.572022 15 6 0 -0.282565 0.812799 0.943975 16 1 0 -0.648814 1.739120 1.411157 17 8 0 -0.475554 -0.967611 -1.050006 18 16 0 -1.294408 0.428410 -0.699983 19 8 0 -2.694924 0.455095 -0.330038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345629 0.000000 3 C 2.513045 2.896934 0.000000 4 H 1.085927 2.154754 3.411590 0.000000 5 H 2.160469 1.080619 3.943513 2.587555 0.000000 6 C 2.872340 2.516357 1.485626 3.920677 3.406097 7 C 3.699634 4.217349 1.337965 4.448842 5.249158 8 H 4.087149 4.868573 2.135064 4.640695 5.905329 9 H 4.601835 4.916787 2.133432 5.408026 5.903961 10 C 4.167250 3.664513 2.503510 5.191707 4.389014 11 H 4.871156 4.571531 2.802806 5.847587 5.347934 12 H 4.804828 4.029908 3.498495 5.830685 4.551191 13 C 2.399786 1.497544 2.493382 3.433737 2.234816 14 H 3.371687 2.208119 3.481531 4.330800 2.497512 15 C 1.481762 2.407554 1.500570 2.218655 3.436898 16 H 2.176527 3.360942 2.192927 2.454663 4.313304 17 O 2.856176 2.384685 2.836941 3.831591 3.146025 18 S 2.701490 3.023341 2.663502 3.465802 3.940299 19 O 3.129193 3.643674 3.882986 3.500169 4.354839 6 7 8 9 10 6 C 0.000000 7 C 2.488207 0.000000 8 H 3.487957 1.079431 0.000000 9 H 2.774219 1.080732 1.799762 0.000000 10 C 1.334223 2.993105 4.072501 2.765196 0.000000 11 H 2.130976 2.781728 3.809398 2.183060 1.082046 12 H 2.131814 4.071521 5.150843 3.795112 1.080980 13 C 1.525614 3.758397 4.617193 4.233920 2.511031 14 H 2.225587 4.662976 5.595882 4.969095 2.708173 15 C 2.492138 2.495253 2.779372 3.495840 3.766436 16 H 3.468364 2.687802 2.521423 3.767880 4.662300 17 O 2.340023 3.978390 4.689836 4.536243 3.302557 18 S 3.054319 3.571520 3.926183 4.375054 4.191708 19 O 4.383337 4.750262 4.881987 5.655908 5.586621 11 12 13 14 15 11 H 0.000000 12 H 1.803630 0.000000 13 C 3.515649 2.784035 0.000000 14 H 3.789059 2.527422 1.106722 0.000000 15 C 4.253094 4.620464 2.644745 3.750982 0.000000 16 H 4.980875 5.592444 3.744522 4.850520 1.100213 17 O 4.179993 3.627034 1.470397 2.032989 2.680124 18 S 4.816126 4.824099 2.703770 3.576465 1.968294 19 O 6.238254 6.180234 3.774964 4.581479 2.751461 16 17 18 19 16 H 0.000000 17 O 3.662477 0.000000 18 S 2.567424 1.655872 0.000000 19 O 2.977759 2.732773 1.448798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6075531 0.9807785 0.8733802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5328968240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000443 -0.000006 0.000361 Rot= 1.000000 0.000085 0.000010 -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) = -0.284385595338E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.21D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.43D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.68D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641253 0.000803961 -0.000837126 2 6 0.001446557 0.000960178 0.000418153 3 6 -0.001988755 0.000331586 -0.002556801 4 1 0.001030019 0.000465440 0.000251863 5 1 0.001097078 0.000258746 0.000378392 6 6 -0.001200945 0.000254479 -0.001184035 7 6 -0.000547001 -0.000023567 0.002858906 8 1 -0.000226039 0.000017236 -0.000035045 9 1 0.000250687 -0.000068302 0.000909455 10 6 0.000327999 -0.001550766 0.002482033 11 1 0.000252375 -0.000331187 0.000555240 12 1 -0.000116260 -0.000134514 0.000106058 13 6 -0.003269825 0.000607974 -0.003842839 14 1 -0.000014373 -0.000014246 -0.000023512 15 6 -0.006842323 -0.001039634 -0.010019501 16 1 -0.000572428 -0.000040402 -0.000702192 17 8 -0.002021980 -0.007669642 -0.000918116 18 16 0.009154834 0.013202418 0.009719369 19 8 0.002599126 -0.006029760 0.002439698 ------------------------------------------------------------------- Cartesian Forces: Max 0.013202418 RMS 0.003454399 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 = 0.30274 NET REACTION COORDINATE UP TO THIS POINT = 3.33427 # 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 -0.519960 -0.404987 1.747904 2 6 0 -0.092410 -1.568319 1.226787 3 6 0 1.092165 0.924584 0.357542 4 1 0 -1.058008 -0.307603 2.685380 5 1 0 -0.223150 -2.544077 1.671939 6 6 0 1.605554 -0.362052 -0.178362 7 6 0 1.729749 2.092247 0.220009 8 1 0 1.343494 3.033111 0.581741 9 1 0 2.695297 2.190200 -0.256072 10 6 0 2.787016 -0.530159 -0.774674 11 1 0 3.521755 0.257536 -0.876271 12 1 0 3.111805 -1.468245 -1.202841 13 6 0 0.544721 -1.459818 -0.127600 14 1 0 0.861910 -2.422450 -0.573304 15 6 0 -0.295705 0.811543 0.924485 16 1 0 -0.661644 1.738456 1.394909 17 8 0 -0.480889 -0.979324 -1.051856 18 16 0 -1.287221 0.439311 -0.693414 19 8 0 -2.690428 0.443978 -0.325800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344509 0.000000 3 C 2.509942 2.893677 0.000000 4 H 1.085284 2.156219 3.400053 0.000000 5 H 2.160919 1.080443 3.935644 2.593427 0.000000 6 C 2.868825 2.512490 1.485327 3.911336 3.395439 7 C 3.692130 4.211129 1.337485 4.428196 5.236163 8 H 4.080798 4.863236 2.135256 4.620918 5.894737 9 H 4.592253 4.908833 2.132683 5.383164 5.886249 10 C 4.161148 3.657145 2.504139 5.177423 4.370684 11 H 4.864225 4.562760 2.805380 5.829148 5.326041 12 H 4.798659 4.022449 3.498481 5.818307 4.532516 13 C 2.400776 1.500690 2.494079 3.436451 2.236868 14 H 3.371606 2.209206 3.481684 4.333323 2.496650 15 C 1.486020 2.407584 1.503458 2.221339 3.438624 16 H 2.176931 3.359621 2.194166 2.451281 4.313827 17 O 2.858328 2.385381 2.843548 3.840730 3.151815 18 S 2.694728 3.024123 2.646030 3.467949 3.953194 19 O 3.119603 3.634497 3.873751 3.506690 4.359690 6 7 8 9 10 6 C 0.000000 7 C 2.489519 0.000000 8 H 3.489064 1.079477 0.000000 9 H 2.776250 1.080986 1.799945 0.000000 10 C 1.334053 2.997369 4.076827 2.770869 0.000000 11 H 2.131382 2.789136 3.817649 2.191545 1.081955 12 H 2.131199 4.075743 5.154985 3.801850 1.081120 13 C 1.527428 3.760623 4.618183 4.238409 2.512142 14 H 2.225809 4.665294 5.597249 4.973779 2.706907 15 C 2.491663 2.497789 2.782052 3.498643 3.767025 16 H 3.468070 2.687810 2.521499 3.768138 4.663364 17 O 2.344624 3.992381 4.700707 4.557116 3.310254 18 S 3.045589 3.559304 3.908258 4.372336 4.188780 19 O 4.373430 4.748965 4.878501 5.662172 5.581472 11 12 13 14 15 11 H 0.000000 12 H 1.803615 0.000000 13 C 3.517463 2.783188 0.000000 14 H 3.787992 2.523658 1.107213 0.000000 15 C 4.257070 4.618882 2.640507 3.747286 0.000000 16 H 4.985200 5.591973 3.741965 4.848527 1.101988 17 O 4.193067 3.628952 1.461848 2.028481 2.673466 18 S 4.815883 4.821796 2.698675 3.580903 1.933716 19 O 6.239311 6.171848 3.758978 4.571299 2.726356 16 17 18 19 16 H 0.000000 17 O 3.661374 0.000000 18 S 2.537758 1.670681 0.000000 19 O 2.958459 2.726721 1.450570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6101795 0.9847071 0.8745741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7043084509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000438 -0.000002 0.000483 Rot= 1.000000 0.000075 0.000045 -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) = -0.300830413352E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.17D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967594 0.001038111 -0.000863665 2 6 0.001914508 0.000955041 0.000386837 3 6 -0.001617602 0.000274956 -0.002299303 4 1 0.000665452 0.000324882 0.000071005 5 1 0.000761082 0.000260955 0.000278883 6 6 -0.001311528 0.000044794 -0.001334647 7 6 -0.000468428 -0.000047326 0.002769298 8 1 -0.000177791 -0.000016801 0.000082366 9 1 0.000144589 -0.000027577 0.000783358 10 6 0.000245662 -0.001455408 0.002423965 11 1 0.000163643 -0.000266105 0.000455906 12 1 -0.000035497 -0.000145376 0.000205255 13 6 -0.002085740 -0.000017361 -0.002509070 14 1 -0.000052715 -0.000029541 -0.000050089 15 6 -0.003798507 -0.000146169 -0.005680403 16 1 -0.000324589 0.000024030 -0.000388884 17 8 -0.003486833 -0.005137046 -0.000959539 18 16 0.006104695 0.010301549 0.004574632 19 8 0.002392006 -0.005935607 0.002054095 ------------------------------------------------------------------- Cartesian Forces: Max 0.010301549 RMS 0.002455998 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 = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 3.63687 # 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 -0.516076 -0.401556 1.745251 2 6 0 -0.085772 -1.564738 1.227864 3 6 0 1.087618 0.925311 0.350627 4 1 0 -1.038635 -0.297356 2.690210 5 1 0 -0.198101 -2.537989 1.683104 6 6 0 1.600934 -0.362020 -0.183154 7 6 0 1.728612 2.092323 0.229191 8 1 0 1.337513 3.032349 0.588127 9 1 0 2.702437 2.190742 -0.229813 10 6 0 2.787874 -0.535092 -0.766611 11 1 0 3.528041 0.248502 -0.859403 12 1 0 3.111719 -1.474419 -1.193080 13 6 0 0.538360 -1.459838 -0.135123 14 1 0 0.858535 -2.423752 -0.576539 15 6 0 -0.304864 0.812399 0.910162 16 1 0 -0.670167 1.739661 1.383621 17 8 0 -0.490470 -0.989899 -1.053677 18 16 0 -1.280936 0.450681 -0.690076 19 8 0 -2.685087 0.428962 -0.321062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343817 0.000000 3 C 2.505472 2.889071 0.000000 4 H 1.084838 2.157004 3.389619 0.000000 5 H 2.160860 1.080314 3.927215 2.596382 0.000000 6 C 2.863921 2.506488 1.485139 3.902272 3.384419 7 C 3.681915 4.202789 1.336988 4.407362 5.221674 8 H 4.070189 4.854710 2.135055 4.599105 5.880965 9 H 4.580363 4.899241 2.132104 5.358432 5.867987 10 C 4.152514 3.646360 2.504370 5.162200 4.350718 11 H 4.854038 4.550183 2.806761 5.809668 5.302171 12 H 4.790169 4.011617 3.498388 5.804383 4.512042 13 C 2.401583 1.502756 2.495311 3.438137 2.238466 14 H 3.371875 2.210314 3.482577 4.335028 2.497101 15 C 1.488514 2.408260 1.504936 2.222284 3.440049 16 H 2.177001 3.359290 2.195461 2.447934 4.314027 17 O 2.860211 2.387394 2.851397 3.846660 3.157853 18 S 2.691122 3.028006 2.630282 3.470533 3.966946 19 O 3.108700 3.623596 3.864043 3.508005 4.359424 6 7 8 9 10 6 C 0.000000 7 C 2.492013 0.000000 8 H 3.490846 1.079556 0.000000 9 H 2.780662 1.081068 1.800096 0.000000 10 C 1.333867 3.002827 4.082340 2.779501 0.000000 11 H 2.131617 2.796902 3.826691 2.202340 1.081886 12 H 2.130693 4.081359 5.160568 3.811667 1.081243 13 C 1.528587 3.763944 4.619684 4.244872 2.512817 14 H 2.226354 4.669173 5.599546 4.981341 2.706569 15 C 2.491318 2.497389 2.780159 3.499033 3.767270 16 H 3.468393 2.685371 2.516869 3.765781 4.664338 17 O 2.350748 4.008762 4.713335 4.581473 3.322168 18 S 3.036878 3.549285 3.892954 4.371146 4.187221 19 O 4.360579 4.748714 4.877044 5.669004 5.575052 11 12 13 14 15 11 H 0.000000 12 H 1.803642 0.000000 13 C 3.518693 2.782384 0.000000 14 H 3.787773 2.521546 1.107470 0.000000 15 C 4.259166 4.618030 2.639452 3.746525 0.000000 16 H 4.987952 5.592170 3.742181 4.849038 1.103370 17 O 4.209491 3.637301 1.457079 2.025688 2.671964 18 S 4.816203 4.822286 2.695903 3.585051 1.909010 19 O 6.239017 6.163297 3.740688 4.556369 2.707101 16 17 18 19 16 H 0.000000 17 O 3.663771 0.000000 18 S 2.516889 1.682948 0.000000 19 O 2.946825 2.714080 1.451992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6117599 0.9882763 0.8757655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8489022075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000432 0.000006 0.000632 Rot= 1.000000 0.000041 0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312469979173E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.35D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131506 0.001000485 -0.000566361 2 6 0.001814905 0.000922634 0.000228173 3 6 -0.000896881 0.000293001 -0.001703095 4 1 0.000398112 0.000196594 0.000012160 5 1 0.000504141 0.000223082 0.000165185 6 6 -0.001194751 0.000000413 -0.001426133 7 6 -0.000141693 -0.000007537 0.002446278 8 1 -0.000093484 -0.000036592 0.000197635 9 1 0.000060132 0.000017355 0.000560422 10 6 0.000188460 -0.001326770 0.002219602 11 1 0.000101730 -0.000212541 0.000374022 12 1 0.000015737 -0.000143123 0.000253372 13 6 -0.001618993 -0.000015288 -0.001824177 14 1 -0.000100158 -0.000016319 -0.000084400 15 6 -0.001587330 0.000456503 -0.002647076 16 1 -0.000124608 0.000052757 -0.000163998 17 8 -0.003682284 -0.003050894 -0.000448616 18 16 0.003305409 0.007104800 0.000927450 19 8 0.001920050 -0.005458560 0.001479558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007104800 RMS 0.001699870 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 = 0.30233 NET REACTION COORDINATE UP TO THIS POINT = 3.93920 # 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 -0.510391 -0.397072 1.743245 2 6 0 -0.078011 -1.560204 1.228475 3 6 0 1.084586 0.926438 0.344056 4 1 0 -1.021675 -0.288782 2.693606 5 1 0 -0.175608 -2.530957 1.692088 6 6 0 1.595409 -0.361819 -0.189658 7 6 0 1.729062 2.092743 0.240052 8 1 0 1.334744 3.030494 0.601814 9 1 0 2.708628 2.193333 -0.205826 10 6 0 2.789070 -0.541288 -0.756772 11 1 0 3.534539 0.238288 -0.840182 12 1 0 3.113377 -1.482578 -1.178756 13 6 0 0.531370 -1.459265 -0.142893 14 1 0 0.852027 -2.424166 -0.582266 15 6 0 -0.309543 0.815256 0.901036 16 1 0 -0.673770 1.742570 1.377055 17 8 0 -0.503106 -0.998091 -1.054712 18 16 0 -1.276592 0.461047 -0.690013 19 8 0 -2.679863 0.410403 -0.316644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343434 0.000000 3 C 2.500672 2.883958 0.000000 4 H 1.084585 2.157226 3.381343 0.000000 5 H 2.160593 1.080196 3.919038 2.597348 0.000000 6 C 2.858628 2.499513 1.485057 3.894570 3.373816 7 C 3.670684 4.193628 1.336576 4.388410 5.207186 8 H 4.056549 4.843871 2.134495 4.576668 5.865117 9 H 4.568497 4.889951 2.131879 5.336925 5.851480 10 C 4.142141 3.633119 2.504258 5.146907 4.329551 11 H 4.841409 4.534803 2.806820 5.790038 5.276960 12 H 4.779970 3.998218 3.498329 5.789559 4.489796 13 C 2.402298 1.504056 2.496947 3.439143 2.239531 14 H 3.372431 2.211376 3.484064 4.336123 2.498024 15 C 1.489764 2.409073 1.505385 2.222462 3.441053 16 H 2.176892 3.359363 2.196583 2.445555 4.313983 17 O 2.861790 2.389481 2.860267 3.849925 3.162569 18 S 2.691501 3.033586 2.619360 3.475069 3.979781 19 O 3.098672 3.611138 3.856669 3.507143 4.354067 6 7 8 9 10 6 C 0.000000 7 C 2.495473 0.000000 8 H 3.493158 1.079692 0.000000 9 H 2.787170 1.080961 1.800189 0.000000 10 C 1.333662 3.009219 4.088820 2.790728 0.000000 11 H 2.131557 2.804577 3.835996 2.215115 1.081860 12 H 2.130409 4.088064 5.167377 3.823969 1.081329 13 C 1.529299 3.768007 4.621464 4.252750 2.513313 14 H 2.227114 4.674170 5.602533 4.990989 2.706994 15 C 2.490775 2.494952 2.774976 3.497656 3.766954 16 H 3.468749 2.681231 2.508759 3.761558 4.664814 17 O 2.357314 4.026443 4.727712 4.606629 3.337044 18 S 3.029167 3.544208 3.884578 4.372325 4.187928 19 O 4.346309 4.751715 4.881138 5.676879 5.568542 11 12 13 14 15 11 H 0.000000 12 H 1.803716 0.000000 13 C 3.519506 2.782143 0.000000 14 H 3.788279 2.521129 1.107657 0.000000 15 C 4.259307 4.617571 2.640145 3.747437 0.000000 16 H 4.988874 5.592516 3.743575 4.850638 1.104159 17 O 4.228148 3.650899 1.454041 2.023186 2.674069 18 S 4.818625 4.825803 2.693634 3.587072 1.895279 19 O 6.238790 6.155343 3.719928 4.536473 2.695379 16 17 18 19 16 H 0.000000 17 O 3.667948 0.000000 18 S 2.505686 1.691263 0.000000 19 O 2.944095 2.695713 1.452976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6126732 0.9909128 0.8766823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9566684261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000444 0.000010 0.000739 Rot= 1.000000 -0.000001 0.000102 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) = -0.320817675449E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.81D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126868 0.000873005 -0.000256774 2 6 0.001363634 0.000827768 0.000027001 3 6 -0.000272459 0.000360663 -0.001093688 4 1 0.000262248 0.000122789 0.000014076 5 1 0.000315744 0.000164612 0.000074968 6 6 -0.000856559 0.000070799 -0.001303832 7 6 0.000281249 0.000009641 0.002004561 8 1 -0.000002324 -0.000043968 0.000247424 9 1 0.000044582 0.000032876 0.000345134 10 6 0.000156294 -0.001161508 0.001895507 11 1 0.000070682 -0.000181987 0.000306425 12 1 0.000021661 -0.000125271 0.000240166 13 6 -0.001282374 0.000186491 -0.001364805 14 1 -0.000110942 0.000006281 -0.000091796 15 6 -0.000488577 0.000619733 -0.001240113 16 1 -0.000028245 0.000054558 -0.000073572 17 8 -0.003152564 -0.001535093 -0.000149618 18 16 0.001264582 0.004362148 -0.000462991 19 8 0.001286501 -0.004643539 0.000881928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643539 RMS 0.001192384 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 = 0.30251 NET REACTION COORDINATE UP TO THIS POINT = 4.24171 # 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 -0.503175 -0.391652 1.742035 2 6 0 -0.070670 -1.554878 1.228131 3 6 0 1.083567 0.928301 0.338375 4 1 0 -1.004781 -0.280729 2.697073 5 1 0 -0.156913 -2.523650 1.697852 6 6 0 1.590048 -0.361012 -0.196939 7 6 0 1.732469 2.093263 0.251906 8 1 0 1.337524 3.028044 0.621078 9 1 0 2.715507 2.196260 -0.185341 10 6 0 2.790789 -0.548587 -0.745738 11 1 0 3.542139 0.226338 -0.819116 12 1 0 3.115400 -1.492399 -1.161958 13 6 0 0.524099 -1.457357 -0.150867 14 1 0 0.843718 -2.423055 -0.589677 15 6 0 -0.311164 0.819353 0.894588 16 1 0 -0.674326 1.746712 1.372171 17 8 0 -0.516677 -1.003304 -1.055488 18 16 0 -1.274812 0.469406 -0.691450 19 8 0 -2.676056 0.389465 -0.313154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343224 0.000000 3 C 2.496054 2.879254 0.000000 4 H 1.084440 2.157268 3.374375 0.000000 5 H 2.160386 1.080090 3.911896 2.597694 0.000000 6 C 2.853443 2.492814 1.485063 3.887787 3.364388 7 C 3.659697 4.184884 1.336295 4.371180 5.193881 8 H 4.042157 4.832670 2.133855 4.554573 5.849282 9 H 4.557628 4.881774 2.131953 5.318301 5.837359 10 C 4.130840 3.618941 2.504218 5.131379 4.308243 11 H 4.827625 4.518444 2.806620 5.770198 5.251718 12 H 4.768533 3.983400 3.498448 5.773747 4.466545 13 C 2.402935 1.504958 2.498745 3.439867 2.240206 14 H 3.373070 2.212298 3.485742 4.336961 2.498834 15 C 1.490492 2.409576 1.505495 2.222664 3.441612 16 H 2.176853 3.359411 2.197435 2.444398 4.313905 17 O 2.863640 2.391249 2.869623 3.852541 3.165716 18 S 2.694196 3.038499 2.614016 3.481050 3.989592 19 O 3.091173 3.597785 3.853518 3.507674 4.344705 6 7 8 9 10 6 C 0.000000 7 C 2.499042 0.000000 8 H 3.495515 1.079855 0.000000 9 H 2.793999 1.080813 1.800281 0.000000 10 C 1.333471 3.015743 4.095419 2.802480 0.000000 11 H 2.131372 2.812010 3.845002 2.228359 1.081859 12 H 2.130258 4.094933 5.174405 3.836652 1.081384 13 C 1.529817 3.772172 4.623460 4.260559 2.513487 14 H 2.227840 4.679237 5.605734 5.000514 2.707226 15 C 2.489839 2.492453 2.769711 3.496120 3.766171 16 H 3.468717 2.677266 2.500699 3.757513 4.664865 17 O 2.363881 4.044338 4.743491 4.630484 3.352917 18 S 3.023501 3.545500 3.885056 4.377307 4.191464 19 O 4.333169 4.759969 4.893231 5.687687 5.563584 11 12 13 14 15 11 H 0.000000 12 H 1.803802 0.000000 13 C 3.519936 2.781793 0.000000 14 H 3.788588 2.520747 1.107828 0.000000 15 C 4.258684 4.616808 2.640842 3.748333 0.000000 16 H 4.989174 5.592466 3.744586 4.851831 1.104522 17 O 4.247573 3.666407 1.451798 2.020729 2.677146 18 S 4.824769 4.831565 2.690860 3.586761 1.888544 19 O 6.240877 6.148401 3.698388 4.513927 2.690010 16 17 18 19 16 H 0.000000 17 O 3.671644 0.000000 18 S 2.500125 1.695927 0.000000 19 O 2.947772 2.674655 1.453610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6139420 0.9922682 0.8770007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0263355560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000498 0.000007 0.000771 Rot= 1.000000 -0.000026 0.000111 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) = -0.326896826019E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984063 0.000758091 -0.000115764 2 6 0.000867700 0.000704320 -0.000133392 3 6 0.000065321 0.000403590 -0.000693211 4 1 0.000199512 0.000091059 0.000013322 5 1 0.000184678 0.000113007 0.000021350 6 6 -0.000459683 0.000132106 -0.001004850 7 6 0.000612564 -0.000046510 0.001560102 8 1 0.000064328 -0.000048960 0.000217039 9 1 0.000063412 0.000013025 0.000217956 10 6 0.000128815 -0.000956132 0.001524560 11 1 0.000049520 -0.000161393 0.000241647 12 1 0.000007385 -0.000100653 0.000194957 13 6 -0.000926910 0.000317856 -0.001010819 14 1 -0.000089968 0.000021213 -0.000076747 15 6 -0.000084195 0.000579213 -0.000740432 16 1 0.000002622 0.000051113 -0.000051314 17 8 -0.002240344 -0.000609733 -0.000144765 18 16 -0.000082282 0.002413091 -0.000487638 19 8 0.000653463 -0.003674304 0.000467999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674304 RMS 0.000833827 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 = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 4.54440 # 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 -0.495042 -0.385127 1.740964 2 6 0 -0.064629 -1.548773 1.226566 3 6 0 1.084219 0.930907 0.333286 4 1 0 -0.986985 -0.271877 2.700615 5 1 0 -0.142465 -2.516063 1.700596 6 6 0 1.585736 -0.359636 -0.203893 7 6 0 1.739596 2.093222 0.264350 8 1 0 1.346504 3.025418 0.642271 9 1 0 2.725507 2.196929 -0.165974 10 6 0 2.793177 -0.556715 -0.733963 11 1 0 3.551104 0.212664 -0.797189 12 1 0 3.117036 -1.503466 -1.144170 13 6 0 0.517275 -1.454170 -0.158894 14 1 0 0.835297 -2.420600 -0.597643 15 6 0 -0.311208 0.824418 0.888614 16 1 0 -0.673319 1.752110 1.366710 17 8 0 -0.528840 -1.005527 -1.057035 18 16 0 -1.276064 0.475484 -0.692766 19 8 0 -2.674693 0.367165 -0.310238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343105 0.000000 3 C 2.491500 2.875171 0.000000 4 H 1.084326 2.157318 3.367614 0.000000 5 H 2.160284 1.080006 3.905879 2.598003 0.000000 6 C 2.848290 2.486758 1.485119 3.881077 3.356179 7 C 3.649139 4.176747 1.336132 4.354690 5.181743 8 H 4.028677 4.822439 2.133364 4.533663 5.834817 9 H 4.547017 4.873839 2.132111 5.300465 5.824228 10 C 4.119114 3.604846 2.504512 5.115378 4.287671 11 H 4.813613 4.502418 2.807021 5.750101 5.227555 12 H 4.756237 3.968052 3.498770 5.756924 4.443241 13 C 2.403560 1.505677 2.500452 3.440554 2.240665 14 H 3.373728 2.213073 3.487290 4.337768 2.499407 15 C 1.491072 2.409781 1.505638 2.223035 3.441889 16 H 2.177070 3.359460 2.198017 2.444220 4.313999 17 O 2.866154 2.392790 2.878320 3.855914 3.167891 18 S 2.696978 3.041221 2.613642 3.486710 3.995320 19 O 3.086139 3.583995 3.855042 3.510267 4.332278 6 7 8 9 10 6 C 0.000000 7 C 2.501886 0.000000 8 H 3.497401 1.079970 0.000000 9 H 2.799381 1.080719 1.800362 0.000000 10 C 1.333315 3.021396 4.101045 2.812427 0.000000 11 H 2.131243 2.818674 3.852777 2.239944 1.081848 12 H 2.130105 4.100906 5.180439 3.847477 1.081430 13 C 1.530242 3.775870 4.625603 4.266950 2.513137 14 H 2.228402 4.683522 5.608729 5.008074 2.706648 15 C 2.488766 2.491058 2.766423 3.495366 3.765302 16 H 3.468370 2.674643 2.495157 3.754864 4.664772 17 O 2.369908 4.061294 4.759524 4.651934 3.367731 18 S 3.020980 3.553499 3.893886 4.387875 4.198316 19 O 4.323287 4.774451 4.913615 5.703596 5.561538 11 12 13 14 15 11 H 0.000000 12 H 1.803861 0.000000 13 C 3.519925 2.780639 0.000000 14 H 3.788074 2.519158 1.107982 0.000000 15 C 4.258360 4.615638 2.641141 3.748810 0.000000 16 H 4.989800 5.591966 3.745026 4.852434 1.104677 17 O 4.265847 3.680754 1.449930 2.018501 2.679853 18 S 4.835444 4.839352 2.687871 3.585275 1.885063 19 O 6.246722 6.143193 3.678156 4.491577 2.689310 16 17 18 19 16 H 0.000000 17 O 3.674231 0.000000 18 S 2.496901 1.698360 0.000000 19 O 2.955626 2.654557 1.454037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6165180 0.9922064 0.8764761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0605475652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000587 -0.000003 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331281887974E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=7.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741161 0.000651813 -0.000107532 2 6 0.000476753 0.000585075 -0.000210380 3 6 0.000207757 0.000387466 -0.000462454 4 1 0.000149844 0.000073342 -0.000000935 5 1 0.000098043 0.000077450 -0.000003234 6 6 -0.000130584 0.000126325 -0.000674027 7 6 0.000758471 -0.000157895 0.001157741 8 1 0.000092847 -0.000048352 0.000153843 9 1 0.000075062 -0.000019361 0.000156433 10 6 0.000108534 -0.000727468 0.001162146 11 1 0.000027882 -0.000135594 0.000177911 12 1 -0.000001978 -0.000074211 0.000146882 13 6 -0.000583821 0.000329188 -0.000710852 14 1 -0.000060911 0.000023829 -0.000054888 15 6 0.000033552 0.000500409 -0.000554486 16 1 0.000011269 0.000047190 -0.000046898 17 8 -0.001295888 -0.000072431 -0.000257338 18 16 -0.000893756 0.001165688 -0.000192462 19 8 0.000185764 -0.002732463 0.000320528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732463 RMS 0.000586203 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 = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 4.84697 # 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 -0.487269 -0.377448 1.739199 2 6 0 -0.060416 -1.541916 1.223857 3 6 0 1.086133 0.933803 0.328522 4 1 0 -0.970078 -0.261742 2.703059 5 1 0 -0.132584 -2.508017 1.701070 6 6 0 1.583129 -0.358153 -0.209658 7 6 0 1.750249 2.091947 0.276858 8 1 0 1.360810 3.022642 0.662302 9 1 0 2.739564 2.193672 -0.145995 10 6 0 2.796415 -0.565142 -0.722002 11 1 0 3.560921 0.198360 -0.775891 12 1 0 3.118709 -1.515002 -1.126309 13 6 0 0.511628 -1.450173 -0.166518 14 1 0 0.827754 -2.417422 -0.605129 15 6 0 -0.310544 0.830379 0.881988 16 1 0 -0.671320 1.758898 1.359624 17 8 0 -0.537578 -1.004613 -1.060154 18 16 0 -1.280548 0.479262 -0.693430 19 8 0 -2.675998 0.344551 -0.306457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343045 0.000000 3 C 2.486963 2.871478 0.000000 4 H 1.084213 2.157399 3.360916 0.000000 5 H 2.160227 1.079950 3.900677 2.598294 0.000000 6 C 2.843407 2.481431 1.485191 3.874543 3.349099 7 C 3.639071 4.168966 1.336045 4.338949 5.170407 8 H 4.016929 4.813567 2.133098 4.514965 5.822152 9 H 4.536195 4.865286 2.132199 5.282766 5.810918 10 C 4.107958 3.591926 2.505094 5.099957 4.269084 11 H 4.800529 4.487943 2.808056 5.731033 5.205938 12 H 4.744286 3.953586 3.499220 5.740462 4.421658 13 C 2.404224 1.506251 2.501692 3.441263 2.240966 14 H 3.374412 2.213717 3.488434 4.338579 2.499802 15 C 1.491605 2.409818 1.505899 2.223513 3.442013 16 H 2.177596 3.359615 2.198316 2.444803 4.314324 17 O 2.869189 2.394386 2.884842 3.860141 3.169954 18 S 2.698320 3.041361 2.617666 3.490217 3.996910 19 O 3.081644 3.569578 3.860576 3.512113 4.316974 6 7 8 9 10 6 C 0.000000 7 C 2.503521 0.000000 8 H 3.498502 1.080011 0.000000 9 H 2.802358 1.080693 1.800416 0.000000 10 C 1.333193 3.025278 4.104808 2.818878 0.000000 11 H 2.131194 2.823559 3.858168 2.247814 1.081808 12 H 2.129919 4.105075 5.184550 3.854742 1.081468 13 C 1.530517 3.778542 4.627540 4.271034 2.512388 14 H 2.228807 4.686503 5.611135 5.012785 2.705592 15 C 2.488032 2.490905 2.765449 3.495495 3.764766 16 H 3.468010 2.673443 2.492561 3.753671 4.664709 17 O 2.374585 4.075590 4.773837 4.669515 3.379791 18 S 3.022573 3.567624 3.909420 4.404565 4.208708 19 O 4.317792 4.794300 4.940292 5.724798 5.563050 11 12 13 14 15 11 H 0.000000 12 H 1.803872 0.000000 13 C 3.519543 2.778898 0.000000 14 H 3.787041 2.516837 1.108100 0.000000 15 C 4.258669 4.614526 2.641259 3.749060 0.000000 16 H 4.990748 5.591297 3.745212 4.852744 1.104736 17 O 4.280846 3.692331 1.448428 2.016732 2.681540 18 S 4.850312 4.849530 2.685564 3.583785 1.883118 19 O 6.256269 6.140743 3.660817 4.471463 2.691431 16 17 18 19 16 H 0.000000 17 O 3.675623 0.000000 18 S 2.494726 1.699522 0.000000 19 O 2.965626 2.638398 1.454364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6209659 0.9907626 0.8750698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0666511057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000657 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334430787090E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.97D-07 Max=7.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456325 0.000538816 -0.000147574 2 6 0.000204438 0.000472518 -0.000212980 3 6 0.000254610 0.000327661 -0.000316465 4 1 0.000096911 0.000058837 -0.000015661 5 1 0.000043636 0.000053674 -0.000009955 6 6 0.000076304 0.000076286 -0.000403159 7 6 0.000719341 -0.000254800 0.000814917 8 1 0.000089958 -0.000041895 0.000097431 9 1 0.000064925 -0.000042287 0.000119617 10 6 0.000103585 -0.000513202 0.000842266 11 1 0.000012454 -0.000102619 0.000122516 12 1 -0.000002590 -0.000049249 0.000106021 13 6 -0.000319442 0.000277625 -0.000464832 14 1 -0.000038426 0.000019624 -0.000035306 15 6 0.000053555 0.000411760 -0.000463379 16 1 0.000013038 0.000041044 -0.000045598 17 8 -0.000575884 0.000220006 -0.000351387 18 16 -0.001219311 0.000452170 -0.000020520 19 8 -0.000033427 -0.001945967 0.000384047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945967 RMS 0.000429691 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 = 0.30246 NET REACTION COORDINATE UP TO THIS POINT = 5.14943 # 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 -0.481451 -0.368926 1.736164 2 6 0 -0.058523 -1.534569 1.220292 3 6 0 1.088956 0.936416 0.324104 4 1 0 -0.957066 -0.250566 2.703144 5 1 0 -0.127632 -2.499619 1.700011 6 6 0 1.582443 -0.357077 -0.213775 7 6 0 1.763054 2.089330 0.288636 8 1 0 1.378087 3.019662 0.679372 9 1 0 2.756386 2.186803 -0.125769 10 6 0 2.800528 -0.573239 -0.710472 11 1 0 3.570850 0.184837 -0.756459 12 1 0 3.121083 -1.526038 -1.109264 13 6 0 0.507455 -1.445882 -0.173234 14 1 0 0.821344 -2.414146 -0.611383 15 6 0 -0.309618 0.836942 0.874347 16 1 0 -0.668669 1.766847 1.350626 17 8 0 -0.542012 -1.000731 -1.065123 18 16 0 -1.287591 0.481034 -0.693726 19 8 0 -2.678949 0.322575 -0.299882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343025 0.000000 3 C 2.482742 2.868036 0.000000 4 H 1.084099 2.157521 3.354842 0.000000 5 H 2.160173 1.079920 3.896093 2.598553 0.000000 6 C 2.839376 2.477055 1.485250 3.868962 3.343265 7 C 3.629898 4.161583 1.335993 4.324814 5.159954 8 H 4.007145 4.805982 2.133008 4.499220 5.811313 9 H 4.525719 4.856357 2.132177 5.266236 5.797722 10 C 4.098677 3.581366 2.505771 5.086886 4.253880 11 H 4.789673 4.476187 2.809322 5.714933 5.188383 12 H 4.734302 3.941674 3.499681 5.726481 4.403866 13 C 2.404905 1.506689 2.502166 3.441969 2.241148 14 H 3.375082 2.214239 3.488986 4.339345 2.500081 15 C 1.492103 2.409729 1.506210 2.224042 3.442017 16 H 2.178352 3.359854 2.198319 2.445901 4.314803 17 O 2.872290 2.396219 2.888346 3.864564 3.172434 18 S 2.697528 3.039199 2.625133 3.490446 3.994969 19 O 3.074517 3.553385 3.868238 3.508780 4.298089 6 7 8 9 10 6 C 0.000000 7 C 2.503985 0.000000 8 H 3.498834 1.079996 0.000000 9 H 2.803072 1.080713 1.800448 0.000000 10 C 1.333104 3.027184 4.106573 2.821641 0.000000 11 H 2.131183 2.826206 3.860836 2.251441 1.081753 12 H 2.129738 4.107219 5.186583 3.858167 1.081488 13 C 1.530601 3.779891 4.628825 4.272745 2.511636 14 H 2.229103 4.688086 5.612689 5.014872 2.704797 15 C 2.487887 2.491485 2.765977 3.496103 3.764740 16 H 3.467839 2.673031 2.491854 3.753280 4.664704 17 O 2.377476 4.085886 4.784726 4.682113 3.388377 18 S 3.028180 3.585817 3.928850 4.425604 4.221905 19 O 4.316109 4.816551 4.969181 5.748785 5.567381 11 12 13 14 15 11 H 0.000000 12 H 1.803845 0.000000 13 C 3.519061 2.777342 0.000000 14 H 3.786231 2.515039 1.108168 0.000000 15 C 4.259437 4.613902 2.641273 3.749139 0.000000 16 H 4.991602 5.590740 3.745270 4.852868 1.104755 17 O 4.291443 3.700833 1.447413 2.015531 2.681901 18 S 4.867866 4.861832 2.684419 3.582800 1.882008 19 O 6.267968 6.141078 3.646457 4.454069 2.693904 16 17 18 19 16 H 0.000000 17 O 3.675782 0.000000 18 S 2.493141 1.699838 0.000000 19 O 2.975117 2.627400 1.454682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6272250 0.9883629 0.8730644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0616867142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000652 -0.000005 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000165 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) = -0.336720799055E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.87D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212155 0.000421525 -0.000177610 2 6 0.000026034 0.000363969 -0.000186551 3 6 0.000248292 0.000255403 -0.000213513 4 1 0.000049303 0.000045570 -0.000020602 5 1 0.000010389 0.000036955 -0.000010119 6 6 0.000156112 0.000026480 -0.000215521 7 6 0.000570673 -0.000277602 0.000538859 8 1 0.000071300 -0.000032527 0.000057424 9 1 0.000039938 -0.000048090 0.000090670 10 6 0.000099950 -0.000347078 0.000589564 11 1 0.000006002 -0.000070682 0.000081204 12 1 -0.000000269 -0.000030693 0.000073991 13 6 -0.000159485 0.000212090 -0.000292559 14 1 -0.000024279 0.000014476 -0.000021090 15 6 0.000048484 0.000324457 -0.000389585 16 1 0.000012299 0.000032626 -0.000042485 17 8 -0.000157043 0.000332565 -0.000379125 18 16 -0.001165864 0.000101808 0.000016666 19 8 -0.000043990 -0.001361251 0.000500382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361251 RMS 0.000325989 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 = 0.30254 NET REACTION COORDINATE UP TO THIS POINT = 5.45197 # 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 -0.478401 -0.360090 1.731810 2 6 0 -0.059251 -1.527149 1.216034 3 6 0 1.092333 0.938537 0.320130 4 1 0 -0.949502 -0.239004 2.700549 5 1 0 -0.127809 -2.491280 1.697658 6 6 0 1.583263 -0.356590 -0.216251 7 6 0 1.776230 2.085968 0.298898 8 1 0 1.395623 3.016729 0.692764 9 1 0 2.773723 2.178086 -0.106716 10 6 0 2.805213 -0.580736 -0.699599 11 1 0 3.580390 0.172674 -0.739062 12 1 0 3.124182 -1.536126 -1.093440 13 6 0 0.504459 -1.441653 -0.178967 14 1 0 0.815908 -2.411103 -0.616283 15 6 0 -0.308564 0.843752 0.865979 16 1 0 -0.665649 1.775459 1.340225 17 8 0 -0.542703 -0.994631 -1.071755 18 16 0 -1.295835 0.481406 -0.694013 19 8 0 -2.681921 0.301594 -0.289514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343033 0.000000 3 C 2.479209 2.865029 0.000000 4 H 1.083999 2.157696 3.349938 0.000000 5 H 2.160104 1.079912 3.892296 2.598791 0.000000 6 C 2.836444 2.473762 1.485285 3.864770 3.338819 7 C 3.622126 4.155086 1.335951 4.313124 5.151028 8 H 3.999311 4.799718 2.133008 4.486715 5.802484 9 H 4.516506 4.848111 2.132078 5.252187 5.785986 10 C 4.091767 3.573584 2.506391 5.076975 4.242598 11 H 4.781509 4.467525 2.810492 5.702659 5.175422 12 H 4.726913 3.932937 3.500079 5.715924 4.390671 13 C 2.405589 1.507018 2.501998 3.442670 2.241249 14 H 3.375712 2.214647 3.489035 4.340053 2.500270 15 C 1.492563 2.409537 1.506468 2.224592 3.441918 16 H 2.179213 3.360113 2.198075 2.447266 4.315332 17 O 2.875196 2.398182 2.889260 3.868686 3.175175 18 S 2.694612 3.035080 2.634540 3.487405 3.990142 19 O 3.062528 3.534031 3.875868 3.497714 4.274632 6 7 8 9 10 6 C 0.000000 7 C 2.503738 0.000000 8 H 3.498685 1.079958 0.000000 9 H 2.802459 1.080741 1.800458 0.000000 10 C 1.333052 3.027724 4.106991 2.821985 0.000000 11 H 2.131189 2.827198 3.861603 2.252166 1.081704 12 H 2.129601 4.107937 5.187189 3.858992 1.081491 13 C 1.530546 3.780194 4.629391 4.272855 2.511116 14 H 2.229324 4.688648 5.613469 5.015312 2.704537 15 C 2.488183 2.492197 2.766963 3.496724 3.765078 16 H 3.467832 2.672743 2.491747 3.753003 4.664700 17 O 2.378805 4.092216 4.791831 4.690002 3.393869 18 S 3.036396 3.605285 3.949046 4.448027 4.236363 19 O 4.316291 4.837906 4.996318 5.772235 5.572730 11 12 13 14 15 11 H 0.000000 12 H 1.803804 0.000000 13 C 3.518680 2.776353 0.000000 14 H 3.785940 2.514239 1.108187 0.000000 15 C 4.260337 4.613772 2.641211 3.749083 0.000000 16 H 4.992114 5.590362 3.745251 4.852858 1.104760 17 O 4.298044 3.706715 1.446875 2.014862 2.681285 18 S 4.886197 4.875093 2.684118 3.582193 1.881376 19 O 6.279750 6.142829 3.633751 4.438503 2.694796 16 17 18 19 16 H 0.000000 17 O 3.675073 0.000000 18 S 2.491954 1.699583 0.000000 19 O 2.982227 2.620755 1.455055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6346643 0.9857068 0.8709031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0646429390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000566 0.000009 0.000454 Rot= 1.000000 0.000020 0.000144 0.000173 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) = -0.338399790451E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.77D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060138 0.000306316 -0.000172728 2 6 -0.000072997 0.000263014 -0.000157285 3 6 0.000207098 0.000185736 -0.000139127 4 1 0.000017892 0.000032973 -0.000018193 5 1 -0.000007902 0.000024702 -0.000009750 6 6 0.000155142 -0.000003406 -0.000101939 7 6 0.000397496 -0.000231152 0.000324082 8 1 0.000049660 -0.000022167 0.000030704 9 1 0.000016084 -0.000041097 0.000064181 10 6 0.000081801 -0.000232670 0.000410073 11 1 0.000003084 -0.000046981 0.000053791 12 1 0.000000712 -0.000018974 0.000050926 13 6 -0.000081290 0.000153788 -0.000187566 14 1 -0.000015934 0.000010803 -0.000012427 15 6 0.000039962 0.000243433 -0.000304498 16 1 0.000010734 0.000023307 -0.000035544 17 8 0.000027760 0.000332017 -0.000344327 18 16 -0.000932944 -0.000038323 0.000022657 19 8 0.000043504 -0.000941320 0.000526969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941320 RMS 0.000244691 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 = 0.30274 NET REACTION COORDINATE UP TO THIS POINT = 5.75471 # 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 -0.477752 -0.351463 1.726537 2 6 0 -0.062385 -1.520045 1.211084 3 6 0 1.095939 0.940272 0.316563 4 1 0 -0.946612 -0.227799 2.695950 5 1 0 -0.132594 -2.483473 1.693896 6 6 0 1.584943 -0.356614 -0.217366 7 6 0 1.788535 2.082596 0.306971 8 1 0 1.411721 3.014263 0.702219 9 1 0 2.789867 2.169193 -0.090356 10 6 0 2.810140 -0.587832 -0.688961 11 1 0 3.589496 0.161480 -0.722738 12 1 0 3.127687 -1.545523 -1.078319 13 6 0 0.502092 -1.437601 -0.184067 14 1 0 0.811067 -2.408287 -0.620354 15 6 0 -0.307352 0.850528 0.857523 16 1 0 -0.662360 1.784203 1.329443 17 8 0 -0.540858 -0.987041 -1.079672 18 16 0 -1.304179 0.481080 -0.694284 19 8 0 -2.683856 0.281384 -0.275886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343058 0.000000 3 C 2.476512 2.862699 0.000000 4 H 1.083920 2.157911 3.346324 0.000000 5 H 2.160015 1.079921 3.889520 2.599000 0.000000 6 C 2.834342 2.471383 1.485301 3.861706 3.335624 7 C 3.616057 4.149982 1.335921 4.304205 5.144248 8 H 3.993426 4.794985 2.133046 4.477462 5.795984 9 H 4.509118 4.841443 2.131953 5.241217 5.776819 10 C 4.086654 3.567996 2.506924 5.069559 4.234518 11 H 4.775413 4.461326 2.811493 5.693438 5.166222 12 H 4.721461 3.926650 3.500411 5.708013 4.381136 13 C 2.406284 1.507275 2.501513 3.443380 2.241298 14 H 3.376312 2.214963 3.488813 4.340718 2.500381 15 C 1.492985 2.409280 1.506625 2.225142 3.441747 16 H 2.180099 3.360362 2.197672 2.448733 4.315847 17 O 2.877977 2.400124 2.888445 3.872519 3.177840 18 S 2.690072 3.029353 2.644473 3.481961 3.983038 19 O 3.045831 3.511173 3.882264 3.479812 4.246576 6 7 8 9 10 6 C 0.000000 7 C 2.503222 0.000000 8 H 3.498350 1.079914 0.000000 9 H 2.801370 1.080757 1.800447 0.000000 10 C 1.333031 3.027663 4.106829 2.821333 0.000000 11 H 2.131210 2.827445 3.861551 2.251715 1.081667 12 H 2.129508 4.107993 5.187148 3.858666 1.081484 13 C 1.530428 3.779926 4.629473 4.272196 2.510799 14 H 2.229495 4.688646 5.613736 5.014964 2.704636 15 C 2.488646 2.492758 2.767866 3.497159 3.765535 16 H 3.467865 2.672335 2.491640 3.752589 4.664629 17 O 2.379084 4.095305 4.795637 4.694070 3.397236 18 S 3.045687 3.623844 3.967789 4.469415 4.250909 19 O 4.316608 4.856579 5.019867 5.793089 5.577648 11 12 13 14 15 11 H 0.000000 12 H 1.803764 0.000000 13 C 3.518421 2.775803 0.000000 14 H 3.786007 2.514124 1.108171 0.000000 15 C 4.261154 4.613896 2.641145 3.748981 0.000000 16 H 4.992290 5.590067 3.745222 4.852800 1.104757 17 O 4.301898 3.710812 1.446671 2.014600 2.680282 18 S 4.904183 4.888358 2.684078 3.581644 1.881027 19 O 6.290389 6.144552 3.621271 4.423514 2.693753 16 17 18 19 16 H 0.000000 17 O 3.674016 0.000000 18 S 2.491091 1.698989 0.000000 19 O 2.986970 2.616757 1.455487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6425983 0.9833148 0.8688924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0852976534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000449 0.000018 0.000332 Rot= 1.000000 0.000039 0.000149 0.000172 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) = -0.339595874466E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.68D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003499 0.000196263 -0.000135595 2 6 -0.000100710 0.000171662 -0.000124945 3 6 0.000148517 0.000122168 -0.000087304 4 1 0.000003553 0.000020982 -0.000013551 5 1 -0.000013889 0.000015979 -0.000009660 6 6 0.000127813 -0.000018020 -0.000042865 7 6 0.000241535 -0.000156643 0.000158780 8 1 0.000030674 -0.000012980 0.000012642 9 1 0.000000379 -0.000028912 0.000039403 10 6 0.000049829 -0.000152796 0.000289838 11 1 -0.000000681 -0.000031824 0.000036658 12 1 -0.000000083 -0.000011070 0.000035362 13 6 -0.000046010 0.000106590 -0.000124407 14 1 -0.000011015 0.000008488 -0.000008047 15 6 0.000029762 0.000164950 -0.000208194 16 1 0.000008714 0.000014224 -0.000025477 17 8 0.000076823 0.000276766 -0.000265401 18 16 -0.000675829 -0.000067638 0.000045499 19 8 0.000134118 -0.000618187 0.000427266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675829 RMS 0.000172817 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 = 0.30293 NET REACTION COORDINATE UP TO THIS POINT = 6.05764 # 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 -0.478475 -0.343621 1.720861 2 6 0 -0.067223 -1.513658 1.205321 3 6 0 1.099476 0.941744 0.313147 4 1 0 -0.946379 -0.217813 2.690390 5 1 0 -0.140666 -2.476710 1.688445 6 6 0 1.587057 -0.357084 -0.217377 7 6 0 1.799191 2.079739 0.311874 8 1 0 1.425495 3.012675 0.706974 9 1 0 2.803688 2.161142 -0.078516 10 6 0 2.815384 -0.595045 -0.677328 11 1 0 3.598669 0.150360 -0.705348 12 1 0 3.131689 -1.554920 -1.062269 13 6 0 0.499898 -1.433690 -0.189135 14 1 0 0.806333 -2.405482 -0.624651 15 6 0 -0.305909 0.856961 0.849665 16 1 0 -0.658673 1.792508 1.319516 17 8 0 -0.537574 -0.978164 -1.088542 18 16 0 -1.312184 0.480774 -0.694200 19 8 0 -2.684579 0.261632 -0.260303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343092 0.000000 3 C 2.474622 2.861147 0.000000 4 H 1.083858 2.158138 3.343857 0.000000 5 H 2.159915 1.079940 3.887830 2.599169 0.000000 6 C 2.832556 2.469489 1.485310 3.859119 3.333165 7 C 3.611881 4.146596 1.335902 4.298167 5.139962 8 H 3.989710 4.792103 2.133106 4.471664 5.792191 9 H 4.503797 4.836789 2.131823 5.233476 5.770704 10 C 4.082161 3.563376 2.507410 5.063071 4.227975 11 H 4.770075 4.456275 2.812400 5.685425 5.158911 12 H 4.716604 3.921315 3.500714 5.700960 4.373148 13 C 2.406979 1.507491 2.500894 3.444087 2.241320 14 H 3.376897 2.215232 3.488456 4.341359 2.500459 15 C 1.493371 2.409003 1.506701 2.225670 3.441542 16 H 2.180962 3.360593 2.197194 2.450196 4.316324 17 O 2.880779 2.402040 2.886298 3.876285 3.180382 18 S 2.684626 3.022560 2.653930 3.475240 3.974438 19 O 3.026258 3.485722 3.887219 3.458005 4.215166 6 7 8 9 10 6 C 0.000000 7 C 2.502642 0.000000 8 H 3.497971 1.079871 0.000000 9 H 2.800167 1.080761 1.800422 0.000000 10 C 1.333030 3.027481 4.106547 2.820511 0.000000 11 H 2.131244 2.827609 3.861372 2.251257 1.081642 12 H 2.129447 4.107867 5.186930 3.858040 1.081475 13 C 1.530291 3.779333 4.629244 4.271124 2.510604 14 H 2.229649 4.688290 5.613645 5.014154 2.704948 15 C 2.489137 2.493161 2.768614 3.497428 3.765966 16 H 3.467865 2.671879 2.491539 3.752109 4.664426 17 O 2.378808 4.095413 4.796281 4.694617 3.399736 18 S 3.055317 3.639990 3.983553 4.488107 4.265500 19 O 4.316425 4.872073 5.039501 5.810530 5.581882 11 12 13 14 15 11 H 0.000000 12 H 1.803730 0.000000 13 C 3.518249 2.775497 0.000000 14 H 3.786289 2.514408 1.108133 0.000000 15 C 4.261818 4.614081 2.641119 3.748897 0.000000 16 H 4.992163 5.589724 3.745219 4.852747 1.104740 17 O 4.304523 3.714409 1.446647 2.014577 2.679179 18 S 4.921969 4.901789 2.684009 3.580982 1.880858 19 O 6.299973 6.145892 3.608334 4.408256 2.691564 16 17 18 19 16 H 0.000000 17 O 3.672878 0.000000 18 S 2.490537 1.698242 0.000000 19 O 2.990603 2.613944 1.455939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6506399 0.9813735 0.8671034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1233595825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000348 0.000005 0.000233 Rot= 1.000000 0.000058 0.000152 0.000165 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) = -0.340364557481E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.59D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010377 0.000092786 -0.000081747 2 6 -0.000075438 0.000089579 -0.000086126 3 6 0.000085840 0.000063883 -0.000052671 4 1 0.000000032 0.000009830 -0.000008107 5 1 -0.000011003 0.000009618 -0.000008869 6 6 0.000106768 -0.000026279 -0.000020806 7 6 0.000111410 -0.000080101 0.000034276 8 1 0.000015199 -0.000005950 0.000000315 9 1 -0.000007757 -0.000015847 0.000017411 10 6 0.000006845 -0.000088107 0.000208226 11 1 -0.000007281 -0.000022512 0.000025836 12 1 -0.000002175 -0.000004146 0.000024962 13 6 -0.000024769 0.000067607 -0.000083011 14 1 -0.000007435 0.000006925 -0.000006175 15 6 0.000016302 0.000087502 -0.000111823 16 1 0.000006059 0.000006017 -0.000014129 17 8 0.000058396 0.000195882 -0.000160425 18 16 -0.000446645 -0.000049629 0.000077826 19 8 0.000186029 -0.000337057 0.000245038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446645 RMS 0.000107145 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 = 0.30287 NET REACTION COORDINATE UP TO THIS POINT = 6.36051 # 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 -0.479178 -0.338167 1.715353 2 6 0 -0.072617 -1.509195 1.198236 3 6 0 1.102383 0.942905 0.309305 4 1 0 -0.946305 -0.211370 2.685075 5 1 0 -0.150027 -2.472490 1.680285 6 6 0 1.589528 -0.358152 -0.216189 7 6 0 1.806334 2.078264 0.310355 8 1 0 1.434662 3.012898 0.703237 9 1 0 2.812586 2.155559 -0.076314 10 6 0 2.821827 -0.603155 -0.661655 11 1 0 3.609200 0.138164 -0.682074 12 1 0 3.137535 -1.565297 -1.041365 13 6 0 0.497682 -1.429984 -0.195172 14 1 0 0.801340 -2.402322 -0.631286 15 6 0 -0.304096 0.862098 0.843662 16 1 0 -0.654240 1.798922 1.312840 17 8 0 -0.533794 -0.967694 -1.098072 18 16 0 -1.319589 0.481431 -0.693006 19 8 0 -2.684461 0.243380 -0.244305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343134 0.000000 3 C 2.473753 2.860702 0.000000 4 H 1.083811 2.158326 3.342718 0.000000 5 H 2.159839 1.079955 3.887550 2.599294 0.000000 6 C 2.830335 2.467432 1.485329 3.856077 3.330629 7 C 3.610640 4.145919 1.335885 4.296364 5.139399 8 H 3.989587 4.792310 2.133182 4.471308 5.792698 9 H 4.501606 4.835214 2.131672 5.230381 5.769017 10 C 4.076398 3.557795 2.507897 5.054989 4.220310 11 H 4.763338 4.450296 2.813285 5.675606 5.150539 12 H 4.710197 3.914592 3.501032 5.691856 4.363306 13 C 2.407577 1.507680 2.500152 3.444698 2.241358 14 H 3.377452 2.215543 3.487962 4.341980 2.500677 15 C 1.493698 2.408804 1.506735 2.226110 3.441389 16 H 2.181700 3.360812 2.196719 2.451450 4.316736 17 O 2.883513 2.403942 2.882390 3.879999 3.182916 18 S 2.679221 3.015680 2.661491 3.468537 3.965607 19 O 3.006947 3.460372 3.890502 3.436459 4.183701 6 7 8 9 10 6 C 0.000000 7 C 2.502075 0.000000 8 H 3.497615 1.079832 0.000000 9 H 2.798961 1.080755 1.800390 0.000000 10 C 1.333052 3.027547 4.106458 2.820145 0.000000 11 H 2.131304 2.828291 3.861580 2.251982 1.081633 12 H 2.129422 4.107892 5.186837 3.857679 1.081465 13 C 1.530161 3.778351 4.628636 4.269547 2.510558 14 H 2.229837 4.687468 5.613079 5.012722 2.705603 15 C 2.489600 2.493470 2.769285 3.497586 3.766210 16 H 3.467765 2.671597 2.491759 3.751776 4.663866 17 O 2.378603 4.091177 4.792144 4.690092 3.403460 18 S 3.065161 3.650754 3.992959 4.500876 4.281195 19 O 4.316203 4.882795 5.053241 5.822558 5.586592 11 12 13 14 15 11 H 0.000000 12 H 1.803701 0.000000 13 C 3.518197 2.775459 0.000000 14 H 3.786915 2.515269 1.108082 0.000000 15 C 4.262140 4.614152 2.641148 3.748853 0.000000 16 H 4.991465 5.589079 3.745245 4.852710 1.104703 17 O 4.308176 3.720081 1.446680 2.014604 2.677916 18 S 4.940740 4.916950 2.683993 3.580249 1.880820 19 O 6.309745 6.148353 3.595636 4.393211 2.689354 16 17 18 19 16 H 0.000000 17 O 3.671671 0.000000 18 S 2.490360 1.697503 0.000000 19 O 2.994364 2.611702 1.456323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6584489 0.9800123 0.8654692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1723056648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000271 -0.000060 0.000138 Rot= 1.000000 0.000089 0.000152 0.000142 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) = -0.340748848425E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004330 0.000004426 -0.000029434 2 6 -0.000027668 0.000024138 -0.000042088 3 6 0.000028378 0.000005297 -0.000029618 4 1 0.000000594 0.000000618 -0.000002628 5 1 -0.000004149 0.000005060 -0.000006610 6 6 0.000122520 -0.000036003 -0.000030044 7 6 0.000016552 -0.000009068 -0.000041929 8 1 0.000003600 -0.000001583 -0.000006662 9 1 -0.000006384 -0.000003259 -0.000000165 10 6 -0.000065724 -0.000021384 0.000148140 11 1 -0.000021821 -0.000018491 0.000018256 12 1 -0.000007420 0.000004426 0.000017841 13 6 -0.000001397 0.000036015 -0.000051994 14 1 -0.000003372 0.000006178 -0.000004633 15 6 0.000000084 0.000018374 -0.000030969 16 1 0.000002600 -0.000000182 -0.000003663 17 8 0.000016722 0.000102257 -0.000049416 18 16 -0.000240773 -0.000028130 0.000090089 19 8 0.000183327 -0.000088689 0.000055527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240773 RMS 0.000056744 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 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30100 NET REACTION COORDINATE UP TO THIS POINT = 6.66151 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001108 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 -0.519981 -0.366878 1.748896 2 6 0 -0.065712 -1.597739 1.204119 3 6 0 1.104442 0.915624 0.378069 4 1 0 -1.263933 -0.385355 2.548212 5 1 0 -0.475565 -2.533084 1.573642 6 6 0 1.612274 -0.375531 -0.159814 7 6 0 1.728774 2.088559 0.192917 8 1 0 1.368848 3.023581 0.594352 9 1 0 2.648342 2.195726 -0.362154 10 6 0 2.781431 -0.510821 -0.801078 11 1 0 3.464270 0.308160 -0.978389 12 1 0 3.139664 -1.452399 -1.192597 13 6 0 0.750080 -1.560551 0.092074 14 1 0 0.950892 -2.456410 -0.497535 15 6 0 -0.143030 0.826200 1.165465 16 1 0 -0.565429 1.768902 1.518835 17 8 0 -0.614947 -0.828796 -1.163602 18 16 0 -1.350364 0.371946 -0.777731 19 8 0 -2.707672 0.491749 -0.350102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420620 0.000000 3 C 2.482484 2.892856 0.000000 4 H 1.092113 2.170759 3.465727 0.000000 5 H 2.173738 1.086000 3.977361 2.486775 0.000000 6 C 2.861776 2.483897 1.488050 3.950452 3.466840 7 C 3.675206 4.222737 1.341584 4.541361 5.303310 8 H 4.049179 4.877128 2.135456 4.729688 5.936109 9 H 4.589307 4.920334 2.137807 5.517074 5.988969 10 C 4.174016 3.648073 2.497484 5.253423 4.509641 11 H 4.875245 4.566900 2.788867 5.939173 5.487060 12 H 4.819101 4.004973 3.495233 5.875704 4.678658 13 C 2.404781 1.379690 2.517699 3.386731 2.154778 14 H 3.402362 2.160192 3.487244 4.297824 2.516035 15 C 1.380550 2.425480 1.477896 2.153201 3.400291 16 H 2.148615 3.418046 2.194971 2.487639 4.303274 17 O 2.950429 2.549320 2.894141 3.794124 3.227465 18 S 2.760297 3.075341 2.767225 3.412165 3.838415 19 O 3.151036 3.709652 3.904116 3.354686 4.222879 6 7 8 9 10 6 C 0.000000 7 C 2.491933 0.000000 8 H 3.490270 1.079335 0.000000 9 H 2.779522 1.079441 1.799265 0.000000 10 C 1.340317 2.975381 4.053963 2.745135 0.000000 11 H 2.137145 2.748404 3.773304 2.146716 1.080943 12 H 2.135229 4.055693 5.134528 3.773572 1.080827 13 C 1.486977 3.779420 4.652894 4.233124 2.454800 14 H 2.209421 4.662464 5.603321 4.953992 2.688555 15 C 2.506316 2.458262 2.727715 3.464243 3.769270 16 H 3.486954 2.669008 2.484011 3.748149 4.666970 17 O 2.484664 3.980469 4.676179 4.520963 3.430440 18 S 3.117334 3.656502 4.038303 4.414581 4.225110 19 O 4.410252 4.746233 4.890826 5.620549 5.598105 11 12 13 14 15 11 H 0.000000 12 H 1.803004 0.000000 13 C 3.464795 2.715178 0.000000 14 H 3.767113 2.506367 1.091113 0.000000 15 C 4.228131 4.639887 2.765212 3.838980 0.000000 16 H 4.960682 5.608597 3.853761 4.921203 1.091777 17 O 4.238748 3.806157 1.993862 2.354703 2.895906 18 S 4.819236 4.864227 2.983785 3.657033 2.332383 19 O 6.206555 6.219393 4.045183 4.700901 2.997698 16 17 18 19 16 H 0.000000 17 O 3.734428 0.000000 18 S 2.800326 1.459971 0.000000 19 O 3.116609 2.604826 1.428112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5520995 0.9381060 0.8572228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4267695603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= -0.008355 0.000050 -0.007828 Rot= 0.999999 -0.000735 -0.000757 -0.000750 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612853641962E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111709 0.000045093 0.000257947 2 6 0.000119929 -0.000288599 0.000262210 3 6 0.000171360 -0.000155620 0.000253465 4 1 -0.000059143 -0.000025324 -0.000130533 5 1 -0.000107343 0.000078618 -0.000091558 6 6 0.000297018 -0.000324993 0.000438686 7 6 -0.000120384 -0.000098160 -0.000185435 8 1 0.000008554 -0.000008844 0.000008772 9 1 -0.000045880 0.000000523 -0.000074349 10 6 -0.000076986 0.000220673 -0.000189261 11 1 -0.000074497 0.000032090 -0.000117391 12 1 0.000029955 0.000016408 0.000031100 13 6 0.002916646 -0.001166476 0.002460363 14 1 0.000311546 -0.000129567 0.000245731 15 6 0.001701841 0.000477473 0.002316899 16 1 0.000126475 0.000025295 0.000157681 17 8 -0.002405503 0.001008209 -0.003280736 18 16 -0.002376644 -0.000211602 -0.002204324 19 8 -0.000305236 0.000504802 -0.000159267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280736 RMS 0.000974219 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30331 NET REACTION COORDINATE UP TO THIS POINT = 0.30331 # 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 -0.520308 -0.363554 1.750023 2 6 0 -0.062999 -1.600271 1.203319 3 6 0 1.105696 0.914405 0.379831 4 1 0 -1.272632 -0.387672 2.541221 5 1 0 -0.486655 -2.531615 1.568307 6 6 0 1.613938 -0.377244 -0.156773 7 6 0 1.728134 2.088048 0.191539 8 1 0 1.369375 3.022955 0.594429 9 1 0 2.644966 2.195808 -0.368166 10 6 0 2.781323 -0.509337 -0.802627 11 1 0 3.459294 0.311713 -0.987614 12 1 0 3.142148 -1.451233 -1.190988 13 6 0 0.768469 -1.568880 0.110916 14 1 0 0.970414 -2.463118 -0.480286 15 6 0 -0.132242 0.827058 1.182139 16 1 0 -0.556761 1.771022 1.529521 17 8 0 -0.628091 -0.821907 -1.179326 18 16 0 -1.355680 0.370494 -0.783744 19 8 0 -2.709402 0.494321 -0.350784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427405 0.000000 3 C 2.480826 2.892676 0.000000 4 H 1.092047 2.173382 3.467485 0.000000 5 H 2.175923 1.086326 3.977828 2.482099 0.000000 6 C 2.862003 2.481484 1.488157 3.951147 3.468387 7 C 3.673516 4.223216 1.341761 4.544754 5.304911 8 H 4.046572 4.878182 2.135781 4.733135 5.936879 9 H 4.588684 4.920655 2.137953 5.521455 5.992120 10 C 4.175888 3.647481 2.496592 5.256488 4.515597 11 H 4.877282 4.567540 2.787933 5.944152 5.494340 12 H 4.821429 4.003484 3.494403 5.877995 4.684992 13 C 2.408408 1.373197 2.520465 3.386404 2.150857 14 H 3.406567 2.155684 3.487946 4.297469 2.514851 15 C 1.375008 2.428409 1.477775 2.150153 3.399327 16 H 2.146245 3.422839 2.195300 2.489170 4.303384 17 O 2.966950 2.569470 2.907192 3.800850 3.239228 18 S 2.767066 3.082751 2.776349 3.411320 3.835308 19 O 3.153011 3.715643 3.907076 3.347523 4.216611 6 7 8 9 10 6 C 0.000000 7 C 2.492394 0.000000 8 H 3.490769 1.079388 0.000000 9 H 2.779982 1.079566 1.799415 0.000000 10 C 1.340658 2.973883 4.052462 2.743202 0.000000 11 H 2.137826 2.746394 3.771134 2.143982 1.080736 12 H 2.135060 4.054297 5.133108 3.771622 1.080827 13 C 1.485419 3.781611 4.656159 4.233631 2.451279 14 H 2.206730 4.662468 5.604567 4.951998 2.683385 15 C 2.508421 2.456092 2.724375 3.462630 3.770161 16 H 3.488634 2.666730 2.480268 3.746026 4.667093 17 O 2.504004 3.987343 4.681777 4.525206 3.444373 18 S 3.125833 3.662114 4.044852 4.416972 4.229568 19 O 4.414582 4.746136 4.891200 5.618240 5.599960 11 12 13 14 15 11 H 0.000000 12 H 1.802754 0.000000 13 C 3.461783 2.709824 0.000000 14 H 3.761861 2.499088 1.090854 0.000000 15 C 4.227593 4.641549 2.774765 3.847697 0.000000 16 H 4.959259 5.609458 3.863110 4.929455 1.091768 17 O 4.246007 3.822420 2.042810 2.395297 2.922579 18 S 4.819647 4.869804 3.012241 3.678608 2.360074 19 O 6.204170 6.223485 4.070080 4.722739 3.017005 16 17 18 19 16 H 0.000000 17 O 3.750496 0.000000 18 S 2.819743 1.451788 0.000000 19 O 3.130396 2.598229 1.426658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5449804 0.9333930 0.8549205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0343070652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000031 -0.000019 0.000018 Rot= 1.000000 0.000031 0.000010 -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) = 0.535067235541E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098020 0.000302431 0.000358796 2 6 0.000364910 -0.000430868 0.000223995 3 6 0.000348858 -0.000296893 0.000555177 4 1 -0.000129846 -0.000038900 -0.000161229 5 1 -0.000174572 0.000072473 -0.000117803 6 6 0.000570149 -0.000473559 0.000831565 7 6 -0.000167435 -0.000150256 -0.000361435 8 1 0.000011580 -0.000014769 -0.000000083 9 1 -0.000081723 0.000001149 -0.000129892 10 6 -0.000057404 0.000394537 -0.000389944 11 1 -0.000122792 0.000062495 -0.000198375 12 1 0.000053847 0.000031615 0.000035123 13 6 0.004330719 -0.001776145 0.004082097 14 1 0.000458385 -0.000183669 0.000389997 15 6 0.002620751 0.000396352 0.003755592 16 1 0.000206874 0.000041091 0.000252799 17 8 -0.003867812 0.001764021 -0.005137098 18 16 -0.003691814 -0.000581371 -0.003808704 19 8 -0.000574655 0.000880264 -0.000180580 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137098 RMS 0.001552088 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30301 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # 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 -0.520661 -0.360940 1.751437 2 6 0 -0.060630 -1.602503 1.203197 3 6 0 1.107430 0.912998 0.382369 4 1 0 -1.280728 -0.389751 2.534954 5 1 0 -0.496457 -2.530370 1.563602 6 6 0 1.616306 -0.379073 -0.152986 7 6 0 1.727454 2.087448 0.189875 8 1 0 1.369841 3.022291 0.594058 9 1 0 2.641037 2.195883 -0.375182 10 6 0 2.781287 -0.507617 -0.804494 11 1 0 3.453695 0.315812 -0.997986 12 1 0 3.144943 -1.449694 -1.189762 13 6 0 0.786385 -1.576560 0.129263 14 1 0 0.991952 -2.470581 -0.460755 15 6 0 -0.121280 0.827767 1.198637 16 1 0 -0.546523 1.772848 1.542026 17 8 0 -0.640722 -0.815782 -1.195638 18 16 0 -1.361442 0.369273 -0.790097 19 8 0 -2.711450 0.497260 -0.351267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433065 0.000000 3 C 2.479506 2.892381 0.000000 4 H 1.091985 2.175542 3.469017 0.000000 5 H 2.177680 1.086634 3.978008 2.478075 0.000000 6 C 2.862479 2.479542 1.488290 3.951955 3.469657 7 C 3.672479 4.223719 1.341945 4.548084 5.306331 8 H 4.044722 4.879141 2.136068 4.736520 5.937602 9 H 4.588703 4.921181 2.138137 5.525816 5.995016 10 C 4.178177 3.647752 2.495714 5.259827 4.521395 11 H 4.879839 4.568985 2.786929 5.949307 5.501471 12 H 4.824178 4.003161 3.493618 5.880778 4.691339 13 C 2.411960 1.368007 2.522901 3.386565 2.147735 14 H 3.410628 2.151796 3.488954 4.297581 2.513356 15 C 1.370444 2.431031 1.477595 2.147653 3.398682 16 H 2.144195 3.426936 2.195384 2.490340 4.303562 17 O 2.984385 2.590337 2.921442 3.808993 3.251773 18 S 2.774801 3.090830 2.786691 3.411539 3.833540 19 O 3.155539 3.721855 3.910870 3.341261 4.211824 6 7 8 9 10 6 C 0.000000 7 C 2.492716 0.000000 8 H 3.491146 1.079436 0.000000 9 H 2.780260 1.079668 1.799532 0.000000 10 C 1.340957 2.972154 4.050726 2.740966 0.000000 11 H 2.138431 2.744015 3.768565 2.140787 1.080559 12 H 2.134915 4.052659 5.131437 3.769310 1.080826 13 C 1.484051 3.783416 4.658957 4.233855 2.448300 14 H 2.204302 4.662608 5.605986 4.950020 2.678265 15 C 2.510489 2.454020 2.721194 3.461076 3.771032 16 H 3.490224 2.664256 2.476329 3.743687 4.667012 17 O 2.524285 3.994577 4.687876 4.529152 3.458050 18 S 3.135749 3.667935 4.051456 4.419106 4.234543 19 O 4.420040 4.746093 4.891458 5.615605 5.602264 11 12 13 14 15 11 H 0.000000 12 H 1.802531 0.000000 13 C 3.459234 2.705312 0.000000 14 H 3.756698 2.491793 1.090712 0.000000 15 C 4.227020 4.643220 2.783560 3.856419 0.000000 16 H 4.957455 5.610202 3.871831 4.938090 1.091753 17 O 4.252508 3.838377 2.090642 2.438040 2.950191 18 S 4.819920 4.876052 3.040502 3.702931 2.388155 19 O 6.201628 6.228246 4.094691 4.747131 3.036514 16 17 18 19 16 H 0.000000 17 O 3.768910 0.000000 18 S 2.841288 1.445080 0.000000 19 O 3.146203 2.593252 1.425298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5375050 0.9283585 0.8524640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6184173712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000079 -0.000022 0.000046 Rot= 1.000000 0.000039 -0.000002 -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) = 0.430881032435E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110556 0.000298153 0.000459006 2 6 0.000419540 -0.000462052 0.000318795 3 6 0.000566425 -0.000406647 0.000873415 4 1 -0.000150469 -0.000041177 -0.000160411 5 1 -0.000184687 0.000063775 -0.000116392 6 6 0.000854430 -0.000564765 0.001190966 7 6 -0.000203647 -0.000198126 -0.000515727 8 1 0.000011561 -0.000018376 -0.000012840 9 1 -0.000111035 0.000000988 -0.000176247 10 6 -0.000034928 0.000531016 -0.000557485 11 1 -0.000159274 0.000086473 -0.000258358 12 1 0.000070352 0.000045954 0.000028053 13 6 0.004954369 -0.001959431 0.004826876 14 1 0.000571944 -0.000214124 0.000510931 15 6 0.003123493 0.000327684 0.004440519 16 1 0.000278903 0.000041679 0.000339179 17 8 -0.004452696 0.001911655 -0.006270791 18 16 -0.004621388 -0.000624332 -0.004777077 19 8 -0.000822337 0.001181654 -0.000142414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270791 RMS 0.001860351 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90953 # 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 -0.521049 -0.359013 1.753072 2 6 0 -0.058610 -1.604459 1.203689 3 6 0 1.109724 0.911405 0.385731 4 1 0 -1.288084 -0.391577 2.529526 5 1 0 -0.504858 -2.529399 1.559648 6 6 0 1.619400 -0.380984 -0.148429 7 6 0 1.726731 2.086768 0.187900 8 1 0 1.370191 3.021614 0.593127 9 1 0 2.636552 2.195947 -0.383211 10 6 0 2.781313 -0.505671 -0.806686 11 1 0 3.447496 0.320416 -1.009389 12 1 0 3.147950 -1.447751 -1.189103 13 6 0 0.803695 -1.583529 0.147101 14 1 0 1.015373 -2.478614 -0.439021 15 6 0 -0.110220 0.828254 1.214832 16 1 0 -0.534689 1.774314 1.556387 17 8 0 -0.652783 -0.810396 -1.212455 18 16 0 -1.367619 0.368247 -0.796734 19 8 0 -2.713836 0.500581 -0.351568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437640 0.000000 3 C 2.478509 2.891995 0.000000 4 H 1.091917 2.177276 3.470317 0.000000 5 H 2.179048 1.086903 3.977950 2.474749 0.000000 6 C 2.863164 2.478070 1.488411 3.952849 3.470689 7 C 3.672073 4.224266 1.342130 4.551320 5.307605 8 H 4.043625 4.880042 2.136314 4.739825 5.938326 9 H 4.589332 4.921914 2.138346 5.530107 5.997670 10 C 4.180845 3.648850 2.494830 5.263394 4.527022 11 H 4.882844 4.571175 2.785822 5.954542 5.508402 12 H 4.827349 4.004003 3.492862 5.884055 4.697723 13 C 2.415270 1.363959 2.524935 3.387068 2.145290 14 H 3.414466 2.148507 3.490179 4.298128 2.511645 15 C 1.366780 2.433286 1.477358 2.145640 3.398304 16 H 2.142418 3.430329 2.195254 2.491122 4.303818 17 O 3.002575 2.611768 2.936875 3.818565 3.265181 18 S 2.783362 3.099478 2.798299 3.412868 3.833177 19 O 3.158596 3.728303 3.915610 3.336079 4.208694 6 7 8 9 10 6 C 0.000000 7 C 2.492877 0.000000 8 H 3.491373 1.079476 0.000000 9 H 2.780341 1.079751 1.799620 0.000000 10 C 1.341228 2.970199 4.048763 2.738435 0.000000 11 H 2.138960 2.741265 3.765598 2.137135 1.080421 12 H 2.134821 4.050781 5.129522 3.766633 1.080823 13 C 1.482844 3.784804 4.661244 4.233796 2.445907 14 H 2.202123 4.662808 5.607472 4.948016 2.673242 15 C 2.512433 2.452108 2.718264 3.459636 3.771850 16 H 3.491677 2.661655 2.472285 3.741201 4.666725 17 O 2.545459 4.002080 4.694343 4.532711 3.471386 18 S 3.147051 3.673939 4.058039 4.420959 4.239985 19 O 4.426664 4.746120 4.891557 5.612657 5.605028 11 12 13 14 15 11 H 0.000000 12 H 1.802342 0.000000 13 C 3.457190 2.701742 0.000000 14 H 3.751681 2.484590 1.090654 0.000000 15 C 4.226393 4.644866 2.791413 3.864915 0.000000 16 H 4.955283 5.610816 3.879751 4.946893 1.091725 17 O 4.258199 3.853874 2.137162 2.482721 2.978468 18 S 4.820046 4.882845 3.068365 3.729776 2.416415 19 O 6.198968 6.233619 4.118885 4.773914 3.056108 16 17 18 19 16 H 0.000000 17 O 3.789612 0.000000 18 S 2.864957 1.439796 0.000000 19 O 3.164075 2.589928 1.424073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5297644 0.9230410 0.8498689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1825717380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000126 -0.000025 0.000075 Rot= 1.000000 0.000048 -0.000015 -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) = 0.314197687953E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.38D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114534 0.000224548 0.000523758 2 6 0.000417915 -0.000440777 0.000416494 3 6 0.000774736 -0.000480851 0.001161673 4 1 -0.000149357 -0.000038068 -0.000143408 5 1 -0.000167812 0.000050532 -0.000101196 6 6 0.001107443 -0.000605429 0.001478045 7 6 -0.000226633 -0.000232737 -0.000639070 8 1 0.000008170 -0.000019174 -0.000030076 9 1 -0.000132193 -0.000000604 -0.000208497 10 6 -0.000016412 0.000626716 -0.000686977 11 1 -0.000184099 0.000100580 -0.000293602 12 1 0.000077804 0.000058842 0.000011615 13 6 0.005038821 -0.001898398 0.005053903 14 1 0.000632461 -0.000219572 0.000592170 15 6 0.003309351 0.000208077 0.004644767 16 1 0.000328699 0.000034077 0.000397694 17 8 -0.004557998 0.001845094 -0.006793216 18 16 -0.005151155 -0.000609977 -0.005298142 19 8 -0.000995206 0.001397123 -0.000085935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793216 RMS 0.001986489 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 1.21275 # 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 -0.521449 -0.357663 1.754880 2 6 0 -0.056847 -1.606187 1.204691 3 6 0 1.112592 0.909647 0.389906 4 1 0 -1.294749 -0.393184 2.524865 5 1 0 -0.511933 -2.528710 1.556423 6 6 0 1.623189 -0.382945 -0.143137 7 6 0 1.725959 2.086017 0.185624 8 1 0 1.370341 3.020968 0.591505 9 1 0 2.631579 2.195955 -0.392108 10 6 0 2.781374 -0.503530 -0.809190 11 1 0 3.440789 0.325417 -1.021563 12 1 0 3.151013 -1.445401 -1.189200 13 6 0 0.820332 -1.589796 0.164478 14 1 0 1.040104 -2.486911 -0.415526 15 6 0 -0.099150 0.828445 1.230661 16 1 0 -0.521553 1.775382 1.572242 17 8 0 -0.664341 -0.805564 -1.229614 18 16 0 -1.374146 0.367328 -0.803626 19 8 0 -2.716491 0.504266 -0.351718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441310 0.000000 3 C 2.477765 2.891519 0.000000 4 H 1.091848 2.178679 3.471414 0.000000 5 H 2.180119 1.087137 3.977706 2.472075 0.000000 6 C 2.864014 2.476990 1.488502 3.953821 3.471535 7 C 3.672190 4.224840 1.342310 4.554467 5.308763 8 H 4.043199 4.880925 2.136528 4.743103 5.939103 9 H 4.590437 4.922772 2.138564 5.534296 6.000075 10 C 4.183823 3.650626 2.493939 5.267152 4.532478 11 H 4.886161 4.573922 2.784613 5.959771 5.515076 12 H 4.830917 4.005863 3.492132 5.887805 4.704167 13 C 2.418244 1.360792 2.526548 3.387754 2.143362 14 H 3.418012 2.145712 3.491502 4.298969 2.509811 15 C 1.363816 2.435139 1.477086 2.144015 3.398088 16 H 2.140849 3.433082 2.194959 2.491586 4.304132 17 O 3.021297 2.633607 2.953351 3.829307 3.279400 18 S 2.792607 3.108597 2.811138 3.415192 3.834094 19 O 3.162101 3.734987 3.921252 3.331891 4.207139 6 7 8 9 10 6 C 0.000000 7 C 2.492874 0.000000 8 H 3.491455 1.079507 0.000000 9 H 2.780209 1.079819 1.799684 0.000000 10 C 1.341477 2.968049 4.046609 2.735620 0.000000 11 H 2.139411 2.738185 3.762278 2.133060 1.080316 12 H 2.134785 4.048684 5.127393 3.763594 1.080816 13 C 1.481787 3.785790 4.663046 4.233475 2.444113 14 H 2.200195 4.662988 5.608913 4.945966 2.668482 15 C 2.514207 2.450431 2.715710 3.458373 3.772608 16 H 3.492967 2.659044 2.468318 3.738688 4.666260 17 O 2.567456 4.009698 4.700931 4.535815 3.484384 18 S 3.159616 3.680104 4.064531 4.422563 4.245795 19 O 4.434351 4.746160 4.891386 5.609394 5.608160 11 12 13 14 15 11 H 0.000000 12 H 1.802185 0.000000 13 C 3.455652 2.699142 0.000000 14 H 3.746967 2.477752 1.090652 0.000000 15 C 4.225721 4.646468 2.798229 3.872909 0.000000 16 H 4.952815 5.611305 3.886756 4.955516 1.091691 17 O 4.263155 3.868844 2.182377 2.528794 3.007055 18 S 4.820048 4.889962 3.095690 3.758445 2.444702 19 O 6.196191 6.239406 4.142544 4.802418 3.075628 16 17 18 19 16 H 0.000000 17 O 3.812095 0.000000 18 S 2.890377 1.435606 0.000000 19 O 3.183569 2.587987 1.422977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5218768 0.9175033 0.8471699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7335459165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000163 -0.000026 0.000095 Rot= 1.000000 0.000055 -0.000027 -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) = 0.193874684533E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.33D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107569 0.000133096 0.000558381 2 6 0.000400798 -0.000400611 0.000498248 3 6 0.000949772 -0.000521332 0.001390641 4 1 -0.000138117 -0.000033306 -0.000122337 5 1 -0.000140707 0.000037271 -0.000081798 6 6 0.001305082 -0.000610078 0.001680583 7 6 -0.000242694 -0.000255354 -0.000724756 8 1 0.000001881 -0.000017984 -0.000048991 9 1 -0.000145129 -0.000003515 -0.000225993 10 6 -0.000009585 0.000680349 -0.000774052 11 1 -0.000197788 0.000106082 -0.000307119 12 1 0.000076822 0.000068576 -0.000009957 13 6 0.004835645 -0.001725309 0.004983178 14 1 0.000648096 -0.000206425 0.000634325 15 6 0.003293740 0.000077631 0.004562595 16 1 0.000355421 0.000022010 0.000427287 17 8 -0.004414173 0.001707507 -0.006899360 18 16 -0.005383976 -0.000592838 -0.005507687 19 8 -0.001087521 0.001534233 -0.000033188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899360 RMS 0.002000763 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= -0.0004004731 Current lowest Hessian eigenvalue = 0.0000622684 Pt 27 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.51598 # 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 -0.521828 -0.356787 1.756824 2 6 0 -0.055236 -1.607741 1.206121 3 6 0 1.116015 0.907752 0.394838 4 1 0 -1.300814 -0.394615 2.520848 5 1 0 -0.517818 -2.528289 1.553858 6 6 0 1.627618 -0.384932 -0.137175 7 6 0 1.725127 2.085209 0.183083 8 1 0 1.370206 3.020384 0.589116 9 1 0 2.626212 2.195870 -0.401666 10 6 0 2.781441 -0.501242 -0.811969 11 1 0 3.433687 0.330680 -1.034229 12 1 0 3.153963 -1.442687 -1.190176 13 6 0 0.836316 -1.595417 0.181452 14 1 0 1.065581 -2.495198 -0.390760 15 6 0 -0.088140 0.828316 1.246092 16 1 0 -0.507464 1.776036 1.589175 17 8 0 -0.675481 -0.801124 -1.246990 18 16 0 -1.380967 0.366454 -0.810741 19 8 0 -2.719341 0.508282 -0.351745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444253 0.000000 3 C 2.477215 2.890971 0.000000 4 H 1.091780 2.179827 3.472339 0.000000 5 H 2.180970 1.087342 3.977325 2.469963 0.000000 6 C 2.864986 2.476228 1.488559 3.954858 3.472243 7 C 3.672712 4.225420 1.342483 4.557520 5.309820 8 H 4.043343 4.881816 2.136720 4.746384 5.939961 9 H 4.591873 4.923678 2.138776 5.538342 6.002223 10 C 4.187022 3.652912 2.493049 5.271039 4.537749 11 H 4.889651 4.577033 2.783317 5.964908 5.521439 12 H 4.834815 4.008547 3.491429 5.891961 4.710651 13 C 2.420859 1.358295 2.527770 3.388514 2.141828 14 H 3.421226 2.143325 3.492818 4.299970 2.507945 15 C 1.361397 2.436606 1.476798 2.142695 3.397961 16 H 2.139450 3.435285 2.194548 2.491815 4.304482 17 O 3.040386 2.655766 2.970744 3.840950 3.294345 18 S 2.802425 3.118131 2.825127 3.418352 3.836130 19 O 3.165987 3.741919 3.927712 3.328548 4.206993 6 7 8 9 10 6 C 0.000000 7 C 2.492723 0.000000 8 H 3.491409 1.079530 0.000000 9 H 2.779872 1.079875 1.799728 0.000000 10 C 1.341709 2.965747 4.044314 2.732556 0.000000 11 H 2.139788 2.734848 3.758685 2.128635 1.080241 12 H 2.134804 4.046414 5.125103 3.760236 1.080802 13 C 1.480863 3.786422 4.664424 4.232920 2.442870 14 H 2.198503 4.663092 5.610223 4.943866 2.664105 15 C 2.515795 2.449022 2.713588 3.457314 3.773306 16 H 3.494087 2.656529 2.464583 3.736260 4.665661 17 O 2.590206 4.017331 4.707446 4.538472 3.497068 18 S 3.173304 3.686411 4.070860 4.423979 4.251887 19 O 4.442964 4.746161 4.890836 5.605835 5.611555 11 12 13 14 15 11 H 0.000000 12 H 1.802054 0.000000 13 C 3.454572 2.697439 0.000000 14 H 3.742669 2.471475 1.090686 0.000000 15 C 4.225018 4.648020 2.804025 3.880219 0.000000 16 H 4.950149 5.611687 3.892830 4.963673 1.091656 17 O 4.267495 3.883230 2.226405 2.575716 3.035704 18 S 4.819971 4.897199 3.122456 3.788276 2.472908 19 O 6.193310 6.245395 4.165639 4.831982 3.094951 16 17 18 19 16 H 0.000000 17 O 3.835860 0.000000 18 S 2.917109 1.432224 0.000000 19 O 3.204180 2.587156 1.421984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5139269 0.9118032 0.8443936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2767734956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000186 -0.000027 0.000106 Rot= 1.000000 0.000061 -0.000037 -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) = 0.752185507508E-03 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088379 0.000050202 0.000569047 2 6 0.000390521 -0.000358862 0.000558049 3 6 0.001080133 -0.000532836 0.001548947 4 1 -0.000123283 -0.000028601 -0.000102777 5 1 -0.000112152 0.000025863 -0.000063037 6 6 0.001440815 -0.000591081 0.001802134 7 6 -0.000254910 -0.000267450 -0.000770969 8 1 -0.000006248 -0.000015825 -0.000066623 9 1 -0.000150809 -0.000007044 -0.000230541 10 6 -0.000014918 0.000694977 -0.000819511 11 1 -0.000202181 0.000104764 -0.000304144 12 1 0.000069456 0.000074261 -0.000032118 13 6 0.004502134 -0.001517942 0.004756616 14 1 0.000631801 -0.000182768 0.000644274 15 6 0.003158429 -0.000040420 0.004324163 16 1 0.000362422 0.000008825 0.000432931 17 8 -0.004159422 0.001559579 -0.006746935 18 16 -0.005409169 -0.000580619 -0.005507159 19 8 -0.001114241 0.001604977 0.000007652 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746935 RMS 0.001949599 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 1.81922 # 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 -0.522145 -0.356293 1.758875 2 6 0 -0.053670 -1.609167 1.207921 3 6 0 1.119946 0.905756 0.400444 4 1 0 -1.306366 -0.395914 2.517336 5 1 0 -0.522653 -2.528106 1.551875 6 6 0 1.632616 -0.386922 -0.130624 7 6 0 1.724226 2.084354 0.180333 8 1 0 1.369715 3.019880 0.585957 9 1 0 2.620548 2.195674 -0.411658 10 6 0 2.781483 -0.498870 -0.814971 11 1 0 3.426300 0.336064 -1.047140 12 1 0 3.156655 -1.439689 -1.192060 13 6 0 0.851716 -1.600474 0.198084 14 1 0 1.091347 -2.503272 -0.365161 15 6 0 -0.077244 0.827877 1.261110 16 1 0 -0.492760 1.776286 1.606799 17 8 0 -0.686302 -0.796954 -1.264505 18 16 0 -1.388035 0.365592 -0.818048 19 8 0 -2.722324 0.512591 -0.351678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446621 0.000000 3 C 2.476806 2.890369 0.000000 4 H 1.091712 2.180780 3.473121 0.000000 5 H 2.181656 1.087519 3.976850 2.468313 0.000000 6 C 2.866033 2.475711 1.488583 3.955931 3.472846 7 C 3.673519 4.225985 1.342645 4.560461 5.310780 8 H 4.043936 4.882719 2.136895 4.749661 5.940893 9 H 4.593503 4.924560 2.138972 5.542200 6.004105 10 C 4.190343 3.655536 2.492170 5.274977 4.542805 11 H 4.893190 4.580330 2.781963 5.969876 5.527439 12 H 4.838940 4.011835 3.490754 5.896409 4.717111 13 C 2.423128 1.356307 2.528653 3.389279 2.140593 14 H 3.424092 2.141278 3.494058 4.301020 2.506120 15 C 1.359399 2.437738 1.476508 2.141614 3.397875 16 H 2.138197 3.437033 2.194069 2.491883 4.304847 17 O 3.059731 2.678208 2.988948 3.853262 3.309934 18 S 2.812724 3.128059 2.840154 3.422185 3.839129 19 O 3.170202 3.749122 3.934883 3.325892 4.208076 6 7 8 9 10 6 C 0.000000 7 C 2.492447 0.000000 8 H 3.491261 1.079545 0.000000 9 H 2.779350 1.079925 1.799759 0.000000 10 C 1.341923 2.963354 4.041941 2.729309 0.000000 11 H 2.140097 2.731348 3.754919 2.123964 1.080188 12 H 2.134867 4.044032 5.122719 3.756634 1.080783 13 C 1.480055 3.786760 4.665452 4.232173 2.442093 14 H 2.197025 4.663091 5.611357 4.941732 2.660173 15 C 2.517197 2.447879 2.711900 3.456458 3.773949 16 H 3.495044 2.654193 2.461191 3.733998 4.664973 17 O 2.613655 4.024940 4.713771 4.540752 3.509483 18 S 3.187971 3.692841 4.076967 4.425278 4.258190 19 O 4.452357 4.746081 4.889830 5.602021 5.615121 11 12 13 14 15 11 H 0.000000 12 H 1.801946 0.000000 13 C 3.453875 2.696497 0.000000 14 H 3.738841 2.465861 1.090739 0.000000 15 C 4.224301 4.649516 2.808893 3.886761 0.000000 16 H 4.947390 5.611982 3.898026 4.971181 1.091620 17 O 4.271356 3.897009 2.269429 2.623048 3.064271 18 S 4.819873 4.904399 3.148717 3.818746 2.500955 19 O 6.190348 6.251402 4.188202 4.862067 3.113990 16 17 18 19 16 H 0.000000 17 O 3.860493 0.000000 18 S 2.944734 1.429428 0.000000 19 O 3.225447 2.587188 1.421069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5059696 0.9059884 0.8415570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8160908595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000199 -0.000027 0.000111 Rot= 1.000000 0.000065 -0.000046 -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) = -0.387467881978E-03 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.57D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057451 -0.000015442 0.000562383 2 6 0.000395251 -0.000321888 0.000598348 3 6 0.001163592 -0.000521519 0.001637668 4 1 -0.000107793 -0.000024596 -0.000086578 5 1 -0.000085690 0.000016823 -0.000046608 6 6 0.001518463 -0.000557804 0.001853808 7 6 -0.000264121 -0.000270891 -0.000779779 8 1 -0.000014985 -0.000013578 -0.000080657 9 1 -0.000150705 -0.000010422 -0.000224926 10 6 -0.000028948 0.000676461 -0.000827369 11 1 -0.000199576 0.000098488 -0.000290141 12 1 0.000058255 0.000075809 -0.000051222 13 6 0.004126888 -0.001315393 0.004456816 14 1 0.000595957 -0.000155249 0.000630798 15 6 0.002957823 -0.000134849 0.004008977 16 1 0.000354610 -0.000003343 0.000421257 17 8 -0.003870196 0.001420986 -0.006449026 18 16 -0.005296268 -0.000565775 -0.005369357 19 8 -0.001095106 0.001622183 0.000035608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449026 RMS 0.001861958 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 2.12246 # 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 -0.522353 -0.356107 1.761011 2 6 0 -0.052044 -1.610506 1.210051 3 6 0 1.124327 0.903692 0.406623 4 1 0 -1.311467 -0.397121 2.514208 5 1 0 -0.526548 -2.528131 1.550412 6 6 0 1.638106 -0.388899 -0.123571 7 6 0 1.723250 2.083466 0.177443 8 1 0 1.368821 3.019454 0.582094 9 1 0 2.614677 2.195364 -0.421864 10 6 0 2.781479 -0.496479 -0.818132 11 1 0 3.418728 0.341434 -1.060098 12 1 0 3.158986 -1.436510 -1.194789 13 6 0 0.866621 -1.605054 0.214429 14 1 0 1.117075 -2.511008 -0.339079 15 6 0 -0.066501 0.827161 1.275710 16 1 0 -0.477732 1.776158 1.624785 17 8 0 -0.696910 -0.792965 -1.282121 18 16 0 -1.395312 0.364729 -0.825521 19 8 0 -2.725391 0.517147 -0.351540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448539 0.000000 3 C 2.476492 2.889730 0.000000 4 H 1.091645 2.181576 3.473776 0.000000 5 H 2.182215 1.087675 3.976312 2.467023 0.000000 6 C 2.867108 2.475374 1.488579 3.957009 3.473364 7 C 3.674497 4.226508 1.342794 4.563254 5.311634 8 H 4.044847 4.883617 2.137057 4.752893 5.941865 9 H 4.595204 4.925363 2.139147 5.545818 6.005712 10 C 4.193684 3.658338 2.491316 5.278879 4.547599 11 H 4.896666 4.583656 2.780590 5.974602 5.533026 12 H 4.843168 4.015500 3.490115 5.901011 4.723444 13 C 2.425085 1.354710 2.529261 3.390008 2.139589 14 H 3.426617 2.139520 3.495183 4.302044 2.504389 15 C 1.357733 2.438594 1.476225 2.140720 3.397806 16 H 2.137077 3.438416 2.193560 2.491852 4.305208 17 O 3.079281 2.700953 3.007891 3.866068 3.326119 18 S 2.823440 3.138387 2.856088 3.426549 3.842974 19 O 3.174717 3.756629 3.942659 3.323790 4.210232 6 7 8 9 10 6 C 0.000000 7 C 2.492077 0.000000 8 H 3.491038 1.079553 0.000000 9 H 2.778685 1.079969 1.799781 0.000000 10 C 1.342121 2.960934 4.039556 2.725962 0.000000 11 H 2.140347 2.727788 3.751093 2.119174 1.080154 12 H 2.134964 4.041607 5.120314 3.752892 1.080759 13 C 1.479346 3.786867 4.666204 4.231282 2.441680 14 H 2.195737 4.662985 5.612303 4.939596 2.656701 15 C 2.518427 2.446978 2.710609 3.455786 3.774544 16 H 3.495853 2.652085 2.458200 3.731956 4.664244 17 O 2.637766 4.032537 4.719860 4.542771 3.521701 18 S 3.203485 3.699381 4.082814 4.426531 4.264658 19 O 4.462399 4.745902 4.888332 5.598008 5.618787 11 12 13 14 15 11 H 0.000000 12 H 1.801858 0.000000 13 C 3.453474 2.696152 0.000000 14 H 3.735492 2.460932 1.090802 0.000000 15 C 4.223594 4.650950 2.812953 3.892527 0.000000 16 H 4.944636 5.612213 3.902433 4.977947 1.091585 17 O 4.274884 3.910206 2.311662 2.670495 3.092689 18 S 4.819807 4.911460 3.174568 3.849491 2.528785 19 O 6.187336 6.257295 4.210299 4.892283 3.132690 16 17 18 19 16 H 0.000000 17 O 3.885683 0.000000 18 S 2.972891 1.427061 0.000000 19 O 3.246990 2.587877 1.420212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980373 0.9000949 0.8386678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3538967677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000204 -0.000028 0.000111 Rot= 1.000000 0.000068 -0.000052 -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) = -0.146407890679E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.43D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016636 -0.000063376 0.000544573 2 6 0.000415572 -0.000290906 0.000624265 3 6 0.001203756 -0.000493917 0.001664844 4 1 -0.000092684 -0.000021355 -0.000073646 5 1 -0.000062164 0.000009955 -0.000032509 6 6 0.001546541 -0.000516812 0.001848963 7 6 -0.000269725 -0.000267568 -0.000755872 8 1 -0.000023221 -0.000011821 -0.000089786 9 1 -0.000146309 -0.000013083 -0.000212036 10 6 -0.000046657 0.000632269 -0.000803431 11 1 -0.000192131 0.000088908 -0.000269668 12 1 0.000045608 0.000073703 -0.000065049 13 6 0.003754566 -0.001133718 0.004129411 14 1 0.000550120 -0.000128050 0.000602059 15 6 0.002726139 -0.000203237 0.003662982 16 1 0.000336741 -0.000013423 0.000398297 17 8 -0.003586259 0.001295511 -0.006080188 18 16 -0.005095576 -0.000540873 -0.005145932 19 8 -0.001047681 0.001597792 0.000052724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006080188 RMS 0.001755470 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 2.42571 # 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 -0.522398 -0.356166 1.763219 2 6 0 -0.050258 -1.611787 1.212493 3 6 0 1.129089 0.901595 0.413265 4 1 0 -1.316146 -0.398268 2.511373 5 1 0 -0.529568 -2.528334 1.549442 6 6 0 1.644012 -0.390851 -0.116103 7 6 0 1.722199 2.082555 0.174494 8 1 0 1.367507 3.019090 0.577654 9 1 0 2.608683 2.194960 -0.432079 10 6 0 2.781417 -0.494135 -0.821380 11 1 0 3.411054 0.346671 -1.072957 12 1 0 3.160903 -1.433265 -1.198226 13 6 0 0.881127 -1.609240 0.230533 14 1 0 1.142556 -2.518341 -0.312774 15 6 0 -0.055942 0.826208 1.289886 16 1 0 -0.462617 1.775684 1.642864 17 8 0 -0.707413 -0.789098 -1.299837 18 16 0 -1.402768 0.363873 -0.833137 19 8 0 -2.728513 0.521907 -0.351350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450103 0.000000 3 C 2.476236 2.889068 0.000000 4 H 1.091579 2.182245 3.474317 0.000000 5 H 2.182674 1.087810 3.975733 2.466009 0.000000 6 C 2.868168 2.475157 1.488554 3.958058 3.473806 7 C 3.675544 4.226962 1.342929 4.565855 5.312366 8 H 4.045943 4.884475 2.137207 4.756007 5.942826 9 H 4.596873 4.926043 2.139298 5.549146 6.007042 10 C 4.196949 3.661171 2.490502 5.282657 4.552075 11 H 4.899992 4.586886 2.779238 5.979028 5.538152 12 H 4.847370 4.019327 3.489518 5.905617 4.729527 13 C 2.426768 1.353414 2.529657 3.390678 2.138765 14 H 3.428822 2.138010 3.496180 4.302991 2.502787 15 C 1.356331 2.439230 1.475956 2.139974 3.397741 16 H 2.136081 3.439509 2.193051 2.491764 4.305553 17 O 3.099027 2.724055 3.027524 3.879256 3.342897 18 S 2.834531 3.149146 2.872796 3.431343 3.847599 19 O 3.179522 3.764480 3.950935 3.322152 4.213353 6 7 8 9 10 6 C 0.000000 7 C 2.491646 0.000000 8 H 3.490766 1.079556 0.000000 9 H 2.777922 1.080009 1.799796 0.000000 10 C 1.342301 2.958554 4.037225 2.722614 0.000000 11 H 2.140548 2.724272 3.747322 2.114402 1.080134 12 H 2.135081 4.039210 5.117956 3.749126 1.080734 13 C 1.478723 3.786805 4.666743 4.230300 2.441533 14 H 2.194619 4.662796 5.613075 4.937506 2.653668 15 C 2.519501 2.446281 2.709652 3.455267 3.775097 16 H 3.496531 2.650227 2.455623 3.730156 4.663511 17 O 2.662523 4.040181 4.725734 4.544678 3.533817 18 S 3.219723 3.706023 4.088390 4.427806 4.271267 19 O 4.472969 4.745627 4.886343 5.593861 5.622509 11 12 13 14 15 11 H 0.000000 12 H 1.801788 0.000000 13 C 3.453289 2.696237 0.000000 14 H 3.732594 2.456652 1.090868 0.000000 15 C 4.222919 4.652312 2.816333 3.897554 0.000000 16 H 4.941972 5.612400 3.906154 4.983950 1.091551 17 O 4.278226 3.922900 2.353321 2.717896 3.120944 18 S 4.819823 4.918341 3.200116 3.880285 2.556349 19 O 6.184312 6.262996 4.232006 4.922375 3.151014 16 17 18 19 16 H 0.000000 17 O 3.911205 0.000000 18 S 3.001279 1.425016 0.000000 19 O 3.268506 2.589056 1.419400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4901475 0.8941477 0.8357269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8914664770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000205 -0.000030 0.000111 Rot= 1.000000 0.000069 -0.000057 -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) = -0.247006818790E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.29D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031398 -0.000096407 0.000521097 2 6 0.000448623 -0.000265303 0.000641119 3 6 0.001207132 -0.000456066 0.001641546 4 1 -0.000078217 -0.000018825 -0.000063168 5 1 -0.000041383 0.000004810 -0.000020130 6 6 0.001534906 -0.000472462 0.001800551 7 6 -0.000270434 -0.000259237 -0.000705415 8 1 -0.000030137 -0.000010795 -0.000093667 9 1 -0.000138871 -0.000014749 -0.000194398 10 6 -0.000063121 0.000570315 -0.000754249 11 1 -0.000181580 0.000077387 -0.000246005 12 1 0.000033390 0.000068746 -0.000072795 13 6 0.003404735 -0.000976885 0.003798672 14 1 0.000500698 -0.000103307 0.000564493 15 6 0.002484118 -0.000247891 0.003311613 16 1 0.000312678 -0.000021087 0.000368654 17 8 -0.003326442 0.001182229 -0.005686486 18 16 -0.004842479 -0.000502748 -0.004873238 19 8 -0.000985015 0.001542275 0.000061807 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686486 RMS 0.001640839 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 31 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 2.72896 # 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 -0.522230 -0.356425 1.765494 2 6 0 -0.048216 -1.613035 1.215249 3 6 0 1.134161 0.899491 0.420258 4 1 0 -1.320404 -0.399381 2.508782 5 1 0 -0.531731 -2.528694 1.548974 6 6 0 1.650262 -0.392766 -0.108309 7 6 0 1.721084 2.081632 0.171572 8 1 0 1.365784 3.018764 0.572800 9 1 0 2.602642 2.194488 -0.442118 10 6 0 2.781303 -0.491900 -0.824639 11 1 0 3.403353 0.351673 -1.085608 12 1 0 3.162403 -1.430065 -1.202181 13 6 0 0.895316 -1.613100 0.246431 14 1 0 1.167666 -2.525248 -0.286431 15 6 0 -0.045595 0.825059 1.303627 16 1 0 -0.447613 1.774903 1.660816 17 8 0 -0.717920 -0.785316 -1.317674 18 16 0 -1.410381 0.363037 -0.840878 19 8 0 -2.731670 0.526826 -0.351122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451389 0.000000 3 C 2.476008 2.888393 0.000000 4 H 1.091514 2.182806 3.474750 0.000000 5 H 2.183054 1.087929 3.975128 2.465200 0.000000 6 C 2.869177 2.475013 1.488514 3.959048 3.474171 7 C 3.676570 4.227321 1.343049 4.568219 5.312957 8 H 4.047099 4.885253 2.137343 4.758923 5.943716 9 H 4.598427 4.926576 2.139427 5.552140 6.008094 10 C 4.200056 3.663913 2.489742 5.286232 4.556178 11 H 4.903100 4.589918 2.777944 5.983109 5.542781 12 H 4.851425 4.023124 3.488970 5.910086 4.735237 13 C 2.428213 1.352354 2.529896 3.391276 2.138081 14 H 3.430735 2.136713 3.497052 4.303837 2.501334 15 C 1.355141 2.439697 1.475704 2.139343 3.397673 16 H 2.135201 3.440374 2.192564 2.491651 4.305872 17 O 3.119001 2.747603 3.047817 3.892775 3.360313 18 S 2.845982 3.160382 2.890145 3.436510 3.852989 19 O 3.184623 3.772724 3.959616 3.320930 4.217380 6 7 8 9 10 6 C 0.000000 7 C 2.491183 0.000000 8 H 3.490469 1.079555 0.000000 9 H 2.777111 1.080045 1.799807 0.000000 10 C 1.342464 2.956276 4.035008 2.719361 0.000000 11 H 2.140709 2.720898 3.743711 2.109783 1.080124 12 H 2.135209 4.036907 5.115709 3.745453 1.080708 13 C 1.478174 3.786626 4.667121 4.229277 2.441562 14 H 2.193651 4.662551 5.613697 4.935515 2.651036 15 C 2.520434 2.445747 2.708955 3.454869 3.775612 16 H 3.497095 2.648618 2.453442 3.728597 4.662808 17 O 2.687926 4.047960 4.731462 4.546643 3.545946 18 S 3.236577 3.712775 4.093710 4.429173 4.278012 19 O 4.483964 4.745277 4.883904 5.589657 5.626268 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 C 3.453247 2.696603 0.000000 14 H 3.730102 2.452958 1.090932 0.000000 15 C 4.222295 4.653591 2.819147 3.901902 0.000000 16 H 4.939470 5.612557 3.909285 4.989208 1.091516 17 O 4.281529 3.935219 2.394615 2.765187 3.149054 18 S 4.819964 4.925049 3.225460 3.911001 2.583603 19 O 6.181315 6.268479 4.253396 4.952187 3.168933 16 17 18 19 16 H 0.000000 17 O 3.936901 0.000000 18 S 3.029647 1.423218 0.000000 19 O 3.289758 2.590584 1.418624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4823086 0.8881620 0.8327298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4292663266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000204 -0.000034 0.000113 Rot= 1.000000 0.000071 -0.000060 -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) = -0.340302441344E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.03D-08 Max=7.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083686 -0.000118132 0.000496448 2 6 0.000490297 -0.000244167 0.000653342 3 6 0.001181163 -0.000413010 0.001579439 4 1 -0.000064424 -0.000016885 -0.000054240 5 1 -0.000022909 0.000000908 -0.000008815 6 6 0.001493011 -0.000427597 0.001720145 7 6 -0.000264888 -0.000247440 -0.000635143 8 1 -0.000035234 -0.000010478 -0.000092702 9 1 -0.000129314 -0.000015408 -0.000174020 10 6 -0.000074485 0.000498104 -0.000686390 11 1 -0.000169161 0.000065012 -0.000221263 12 1 0.000022854 0.000061846 -0.000074752 13 6 0.003083965 -0.000843440 0.003476938 14 1 0.000451521 -0.000081787 0.000522628 15 6 0.002243865 -0.000273078 0.002968523 16 1 0.000285235 -0.000026402 0.000335535 17 8 -0.003097684 0.001079450 -0.005294639 18 16 -0.004561612 -0.000452060 -0.004576549 19 8 -0.000915885 0.001464563 0.000065516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294639 RMS 0.001524610 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.03221 # 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 -0.521794 -0.356847 1.767847 2 6 0 -0.045831 -1.614269 1.218335 3 6 0 1.139475 0.897403 0.427496 4 1 0 -1.324214 -0.400482 2.506417 5 1 0 -0.533021 -2.529196 1.549051 6 6 0 1.656788 -0.394638 -0.100272 7 6 0 1.719926 2.080702 0.168761 8 1 0 1.363693 3.018445 0.567717 9 1 0 2.596634 2.193979 -0.451817 10 6 0 2.781153 -0.489826 -0.827830 11 1 0 3.395694 0.356359 -1.097966 12 1 0 3.163528 -1.427012 -1.206442 13 6 0 0.909257 -1.616691 0.262147 14 1 0 1.192334 -2.531729 -0.260185 15 6 0 -0.035485 0.823750 1.316913 16 1 0 -0.432884 1.773853 1.678449 17 8 0 -0.728541 -0.781592 -1.335668 18 16 0 -1.418134 0.362244 -0.848734 19 8 0 -2.734852 0.531858 -0.350863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452451 0.000000 3 C 2.475783 2.887711 0.000000 4 H 1.091451 2.183277 3.475080 0.000000 5 H 2.183368 1.088034 3.974508 2.464541 0.000000 6 C 2.870108 2.474901 1.488463 3.959954 3.474460 7 C 3.677504 4.227566 1.343154 4.570306 5.313392 8 H 4.048206 4.885909 2.137464 4.761561 5.944482 9 H 4.599806 4.926945 2.139535 5.554766 6.008877 10 C 4.202938 3.666470 2.489047 5.289539 4.559862 11 H 4.905942 4.592681 2.776740 5.986812 5.546885 12 H 4.855229 4.026735 3.488474 5.914297 4.740467 13 C 2.429454 1.351479 2.530022 3.391800 2.137511 14 H 3.432384 2.135605 3.497807 4.304569 2.500039 15 C 1.354123 2.440034 1.475472 2.138805 3.397599 16 H 2.134428 3.441059 2.192114 2.491532 4.306159 17 O 3.139260 2.771709 3.068755 3.906621 3.378454 18 S 2.857798 3.172158 2.908010 3.442035 3.859173 19 O 3.190040 3.781412 3.968611 3.320122 4.222296 6 7 8 9 10 6 C 0.000000 7 C 2.490717 0.000000 8 H 3.490165 1.079551 0.000000 9 H 2.776298 1.080076 1.799815 0.000000 10 C 1.342609 2.954151 4.032953 2.716292 0.000000 11 H 2.140837 2.717748 3.740352 2.105435 1.080122 12 H 2.135339 4.034752 5.113622 3.741979 1.080683 13 C 1.477689 3.786373 4.667373 4.228261 2.441694 14 H 2.192818 4.662282 5.614198 4.933670 2.648761 15 C 2.521243 2.445331 2.708446 3.454559 3.776089 16 H 3.497561 2.647245 2.451617 3.727267 4.662158 17 O 2.713987 4.055986 4.737150 4.548846 3.558226 18 S 3.253952 3.719653 4.098817 4.430706 4.284912 19 O 4.495296 4.744889 4.881083 5.585479 5.630066 11 12 13 14 15 11 H 0.000000 12 H 1.801688 0.000000 13 C 3.453289 2.697122 0.000000 14 H 3.727965 2.449777 1.090990 0.000000 15 C 4.221739 4.654775 2.821493 3.905639 0.000000 16 H 4.937184 5.612692 3.911911 4.993764 1.091481 17 O 4.284944 3.947336 2.435731 2.812366 3.177048 18 S 4.820279 4.931634 3.250690 3.941575 2.610504 19 O 6.178394 6.273760 4.274526 4.981624 3.186418 16 17 18 19 16 H 0.000000 17 O 3.962652 0.000000 18 S 3.057779 1.421620 0.000000 19 O 3.310546 2.592349 1.417882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4745244 0.8821450 0.8296680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9672221032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000203 -0.000039 0.000118 Rot= 1.000000 0.000071 -0.000061 -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) = -0.426366028620E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137373 -0.000131952 0.000473917 2 6 0.000536401 -0.000226718 0.000664130 3 6 0.001133099 -0.000368632 0.001489530 4 1 -0.000051338 -0.000015433 -0.000046146 5 1 -0.000006392 -0.000002148 0.000001896 6 6 0.001429161 -0.000384019 0.001617731 7 6 -0.000252071 -0.000233458 -0.000551713 8 1 -0.000038294 -0.000010692 -0.000087763 9 1 -0.000118286 -0.000015219 -0.000152400 10 6 -0.000078331 0.000422136 -0.000606024 11 1 -0.000155707 0.000052636 -0.000196658 12 1 0.000014667 0.000053857 -0.000071882 13 6 0.002792616 -0.000730012 0.003170030 14 1 0.000404639 -0.000063553 0.000479364 15 6 0.002012170 -0.000283292 0.002640845 16 1 0.000256334 -0.000029610 0.000301057 17 8 -0.002900259 0.000985759 -0.004918811 18 16 -0.004270026 -0.000391797 -0.004273121 19 8 -0.000845759 0.001372147 0.000066017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918811 RMS 0.001410808 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.33546 # 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 -0.521043 -0.357409 1.770297 2 6 0 -0.043025 -1.615506 1.221781 3 6 0 1.144966 0.895350 0.434877 4 1 0 -1.327535 -0.401588 2.504296 5 1 0 -0.533397 -2.529834 1.549744 6 6 0 1.663528 -0.396459 -0.092075 7 6 0 1.718757 2.079770 0.166144 8 1 0 1.361297 3.018105 0.562589 9 1 0 2.590743 2.193461 -0.461024 10 6 0 2.780998 -0.487953 -0.830878 11 1 0 3.388145 0.360668 -1.109955 12 1 0 3.164349 -1.424186 -1.210791 13 6 0 0.923002 -1.620057 0.277692 14 1 0 1.216516 -2.537795 -0.234143 15 6 0 -0.025640 0.822315 1.329716 16 1 0 -0.418576 1.772573 1.695590 17 8 0 -0.739379 -0.777910 -1.353860 18 16 0 -1.426016 0.361514 -0.856696 19 8 0 -2.738054 0.536964 -0.350580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453334 0.000000 3 C 2.475548 2.887029 0.000000 4 H 1.091391 2.183668 3.475313 0.000000 5 H 2.183627 1.088127 3.973879 2.463992 0.000000 6 C 2.870941 2.474795 1.488407 3.960760 3.474671 7 C 3.678295 4.227683 1.343244 4.572087 5.313661 8 H 4.049180 4.886410 2.137568 4.763857 5.945079 9 H 4.600972 4.927148 2.139626 5.557004 6.009405 10 C 4.205547 3.668772 2.488425 5.292530 4.563097 11 H 4.908486 4.595125 2.775651 5.990115 5.550449 12 H 4.858705 4.030043 3.488033 5.918158 4.745138 13 C 2.430518 1.350752 2.530069 3.392248 2.137032 14 H 3.433799 2.134660 3.498455 4.305186 2.498902 15 C 1.353249 2.440271 1.475259 2.138341 3.397518 16 H 2.133754 3.441600 2.191707 2.491422 4.306409 17 O 3.159881 2.796498 3.090329 3.920830 3.397437 18 S 2.870003 3.184547 2.926276 3.447940 3.866215 19 O 3.195803 3.790597 3.977842 3.319753 4.228119 6 7 8 9 10 6 C 0.000000 7 C 2.490269 0.000000 8 H 3.489868 1.079546 0.000000 9 H 2.775525 1.080104 1.799822 0.000000 10 C 1.342736 2.952221 4.031097 2.713479 0.000000 11 H 2.140940 2.714885 3.737311 2.101450 1.080124 12 H 2.135465 4.032790 5.111734 3.738789 1.080659 13 C 1.477260 3.786078 4.667528 4.227290 2.441871 14 H 2.192104 4.662015 5.614603 4.932014 2.646799 15 C 2.521941 2.444998 2.708057 3.454309 3.776531 16 H 3.497943 2.646085 2.450099 3.726141 4.661576 17 O 2.740723 4.064380 4.742926 4.551474 3.570803 18 S 3.271766 3.726688 4.103774 4.432487 4.291996 19 O 4.506886 4.744514 4.877972 5.581420 5.633921 11 12 13 14 15 11 H 0.000000 12 H 1.801653 0.000000 13 C 3.453370 2.697699 0.000000 14 H 3.726138 2.447042 1.091040 0.000000 15 C 4.221260 4.655853 2.823448 3.908829 0.000000 16 H 4.935147 5.612812 3.914103 4.997666 1.091445 17 O 4.288625 3.959448 2.476829 2.859455 3.204953 18 S 4.820818 4.938174 3.275873 3.971970 2.637004 19 O 6.175601 6.278887 4.295438 5.010621 3.203437 16 17 18 19 16 H 0.000000 17 O 3.988361 0.000000 18 S 3.085480 1.420187 0.000000 19 O 3.330694 2.594256 1.417173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4667974 0.8760981 0.8265300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5049416753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000204 -0.000045 0.000128 Rot= 1.000000 0.000072 -0.000062 -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) = -0.505457430921E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.81D-08 Max=7.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189948 -0.000140669 0.000455544 2 6 0.000583144 -0.000212347 0.000675338 3 6 0.001069425 -0.000325687 0.001381526 4 1 -0.000039033 -0.000014390 -0.000038423 5 1 0.000008381 -0.000004650 0.000012236 6 6 0.001350287 -0.000342819 0.001501689 7 6 -0.000231578 -0.000218302 -0.000461190 8 1 -0.000039330 -0.000011202 -0.000079922 9 1 -0.000106224 -0.000014425 -0.000130640 10 6 -0.000073698 0.000347565 -0.000518583 11 1 -0.000141739 0.000040907 -0.000172879 12 1 0.000009029 0.000045520 -0.000065439 13 6 0.002528462 -0.000633026 0.002880268 14 1 0.000361005 -0.000048369 0.000436417 15 6 0.001792688 -0.000282477 0.002332255 16 1 0.000227241 -0.000031002 0.000266594 17 8 -0.002730881 0.000900181 -0.004565259 18 16 -0.003979338 -0.000326000 -0.003974458 19 8 -0.000777788 0.001271189 0.000064925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565259 RMS 0.001301875 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.63871 # 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 -0.519931 -0.358093 1.772872 2 6 0 -0.039724 -1.616760 1.225628 3 6 0 1.150572 0.893343 0.442306 4 1 0 -1.330315 -0.402715 2.502457 5 1 0 -0.532801 -2.530607 1.551141 6 6 0 1.670425 -0.398226 -0.083794 7 6 0 1.717621 2.078838 0.163797 8 1 0 1.358679 3.017718 0.557590 9 1 0 2.585061 2.192955 -0.469605 10 6 0 2.780879 -0.486308 -0.833708 11 1 0 3.380778 0.364560 -1.121498 12 1 0 3.164964 -1.421646 -1.215022 13 6 0 0.936582 -1.623228 0.293062 14 1 0 1.240177 -2.543458 -0.208403 15 6 0 -0.016093 0.820780 1.342000 16 1 0 -0.404822 1.771101 1.712071 17 8 0 -0.750530 -0.774262 -1.372290 18 16 0 -1.434020 0.360870 -0.864765 19 8 0 -2.741276 0.542104 -0.350273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454070 0.000000 3 C 2.475294 2.886350 0.000000 4 H 1.091333 2.183992 3.475455 0.000000 5 H 2.183838 1.088210 3.973248 2.463524 0.000000 6 C 2.871669 2.474676 1.488348 3.961459 3.474805 7 C 3.678912 4.227670 1.343320 4.573549 5.313766 8 H 4.049961 4.886737 2.137655 4.765770 5.945482 9 H 4.601904 4.927194 2.139703 5.558851 6.009702 10 C 4.207855 3.670774 2.487881 5.295177 4.565866 11 H 4.910716 4.597223 2.774691 5.993009 5.553476 12 H 4.861801 4.032972 3.487648 5.921604 4.749202 13 C 2.431427 1.350146 2.530059 3.392624 2.136629 14 H 3.435004 2.133860 3.499007 4.305690 2.497921 15 C 1.352495 2.440431 1.475067 2.137938 3.397428 16 H 2.133169 3.442023 2.191350 2.491330 4.306619 17 O 3.180946 2.822095 3.112532 3.935462 3.417397 18 S 2.882637 3.197628 2.944839 3.454272 3.874202 19 O 3.201949 3.800334 3.987233 3.319874 4.234890 6 7 8 9 10 6 C 0.000000 7 C 2.489854 0.000000 8 H 3.489589 1.079540 0.000000 9 H 2.774820 1.080127 1.799827 0.000000 10 C 1.342846 2.950511 4.029462 2.710971 0.000000 11 H 2.141022 2.712347 3.734631 2.097893 1.080129 12 H 2.135582 4.031047 5.110066 3.735943 1.080638 13 C 1.476881 3.785766 4.667604 4.226393 2.442054 14 H 2.191497 4.661771 5.614932 4.930572 2.645114 15 C 2.522540 2.444716 2.707737 3.454096 3.776935 16 H 3.498251 2.645112 2.448840 3.725195 4.661070 17 O 2.768149 4.073268 4.748928 4.554710 3.583829 18 S 3.289943 3.733925 4.108662 4.434603 4.299308 19 O 4.518666 4.744215 4.874681 5.577581 5.637866 11 12 13 14 15 11 H 0.000000 12 H 1.801626 0.000000 13 C 3.453459 2.698266 0.000000 14 H 3.724578 2.444698 1.091082 0.000000 15 C 4.220864 4.656819 2.825073 3.911529 0.000000 16 H 4.933380 5.612921 3.915919 5.000966 1.091408 17 O 4.292728 3.971767 2.518032 2.906475 3.232790 18 S 4.821639 4.944765 3.301055 4.002157 2.663052 19 O 6.172993 6.283930 4.316154 5.039126 3.219949 16 17 18 19 16 H 0.000000 17 O 4.013934 0.000000 18 S 3.112568 1.418896 0.000000 19 O 3.350031 2.596229 1.416497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4591303 0.8700189 0.8233031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0419005859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -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) = -0.577948349502E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.70D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239347 -0.000146361 0.000442200 2 6 0.000627293 -0.000200545 0.000687596 3 6 0.000995678 -0.000285928 0.001263548 4 1 -0.000027622 -0.000013696 -0.000030830 5 1 0.000021500 -0.000006776 0.000022240 6 6 0.001261927 -0.000304620 0.001378849 7 6 -0.000203711 -0.000202706 -0.000368772 8 1 -0.000038510 -0.000011789 -0.000070260 9 1 -0.000093474 -0.000013273 -0.000109525 10 6 -0.000060830 0.000278120 -0.000428696 11 1 -0.000127597 0.000030289 -0.000150290 12 1 0.000005804 0.000037407 -0.000056689 13 6 0.002288554 -0.000549380 0.002608169 14 1 0.000320954 -0.000035910 0.000394731 15 6 0.001587298 -0.000273814 0.002044706 16 1 0.000198793 -0.000030875 0.000233062 17 8 -0.002584550 0.000822010 -0.004235425 18 16 -0.003697280 -0.000258794 -0.003687966 19 8 -0.000713573 0.001166643 0.000063352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235425 RMS 0.001199223 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 3.94196 # 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 -0.518417 -0.358888 1.775611 2 6 0 -0.035870 -1.618046 1.229920 3 6 0 1.156236 0.891393 0.449699 4 1 0 -1.332500 -0.403882 2.500957 5 1 0 -0.531173 -2.531520 1.553339 6 6 0 1.677429 -0.399934 -0.075499 7 6 0 1.716569 2.077906 0.161788 8 1 0 1.355939 3.017265 0.552872 9 1 0 2.579693 2.192470 -0.477436 10 6 0 2.780843 -0.484908 -0.836253 11 1 0 3.373667 0.368017 -1.132516 12 1 0 3.165483 -1.419429 -1.218955 13 6 0 0.950012 -1.626227 0.308241 14 1 0 1.263279 -2.548730 -0.183065 15 6 0 -0.006879 0.819169 1.353724 16 1 0 -0.391751 1.769474 1.727732 17 8 0 -0.762076 -0.770643 -1.390988 18 16 0 -1.442141 0.360330 -0.872940 19 8 0 -2.744519 0.547245 -0.349941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454685 0.000000 3 C 2.475017 2.885679 0.000000 4 H 1.091276 2.184257 3.475515 0.000000 5 H 2.184009 1.088283 3.972619 2.463118 0.000000 6 C 2.872287 2.474532 1.488288 3.962047 3.474866 7 C 3.679341 4.227530 1.343383 4.574692 5.313715 8 H 4.050520 4.886884 2.137722 4.767283 5.945683 9 H 4.602600 4.927095 2.139769 5.560317 6.009793 10 C 4.209849 3.672458 2.487414 5.297464 4.568175 11 H 4.912628 4.598966 2.773865 5.995495 5.555979 12 H 4.864493 4.035480 3.487317 5.924604 4.752644 13 C 2.432201 1.349637 2.530010 3.392932 2.136289 14 H 3.436023 2.133187 3.499471 4.306090 2.497088 15 C 1.351842 2.440529 1.474894 2.137585 3.397329 16 H 2.132666 3.442348 2.191040 2.491257 4.306786 17 O 3.202540 2.848618 3.135349 3.950587 3.438469 18 S 2.895749 3.211478 2.963607 3.461101 3.883232 19 O 3.208517 3.810672 3.996718 3.320551 4.242660 6 7 8 9 10 6 C 0.000000 7 C 2.489483 0.000000 8 H 3.489334 1.079535 0.000000 9 H 2.774201 1.080146 1.799832 0.000000 10 C 1.342941 2.949030 4.028056 2.708793 0.000000 11 H 2.141088 2.710150 3.732328 2.094792 1.080135 12 H 2.135689 4.029535 5.108627 3.733472 1.080620 13 C 1.476546 3.785454 4.667616 4.225588 2.442216 14 H 2.190985 4.661561 5.615201 4.929358 2.643675 15 C 2.523050 2.444464 2.707446 3.453905 3.777302 16 H 3.498497 2.644301 2.447795 3.724402 4.660645 17 O 2.796269 4.082772 4.755294 4.558731 3.597451 18 S 3.308418 3.741414 4.113575 4.437151 4.306898 19 O 4.530572 4.744059 4.871327 5.574069 5.641938 11 12 13 14 15 11 H 0.000000 12 H 1.801604 0.000000 13 C 3.453534 2.698779 0.000000 14 H 3.723252 2.442697 1.091114 0.000000 15 C 4.220547 4.657669 2.826417 3.913791 0.000000 16 H 4.931884 5.613019 3.917406 5.003714 1.091371 17 O 4.297409 3.984500 2.559424 2.953427 3.260562 18 S 4.822805 4.951512 3.326258 4.032103 2.688594 19 O 6.170636 6.288967 4.336673 5.067084 3.235906 16 17 18 19 16 H 0.000000 17 O 4.039276 0.000000 18 S 3.138869 1.417731 0.000000 19 O 3.368395 2.598208 1.415857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4515282 0.8639041 0.8199739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5775947761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644272781989E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283964 -0.000150365 0.000433793 2 6 0.000666229 -0.000190840 0.000700510 3 6 0.000916382 -0.000250294 0.001142111 4 1 -0.000017214 -0.000013296 -0.000023306 5 1 0.000032979 -0.000008618 0.000031787 6 6 0.001168438 -0.000269684 0.001254551 7 6 -0.000169440 -0.000187155 -0.000278638 8 1 -0.000036110 -0.000012280 -0.000059727 9 1 -0.000080343 -0.000011970 -0.000089618 10 6 -0.000040877 0.000216170 -0.000340162 11 1 -0.000113518 0.000021070 -0.000129108 12 1 0.000004648 0.000029925 -0.000046744 13 6 0.002070003 -0.000476633 0.002353462 14 1 0.000284515 -0.000025885 0.000354806 15 6 0.001396972 -0.000259790 0.001779318 16 1 0.000171570 -0.000029532 0.000201105 17 8 -0.002455709 0.000750626 -0.003927965 18 16 -0.003428784 -0.000193798 -0.003418134 19 8 -0.000653707 0.001062350 0.000061959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927965 RMS 0.001103559 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.24520 # 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 -0.516468 -0.359790 1.778553 2 6 0 -0.031415 -1.619376 1.234703 3 6 0 1.161907 0.889506 0.456985 4 1 0 -1.334038 -0.405102 2.499864 5 1 0 -0.528456 -2.532580 1.556433 6 6 0 1.684490 -0.401580 -0.067255 7 6 0 1.715663 2.076971 0.160174 8 1 0 1.353186 3.016733 0.548562 9 1 0 2.574743 2.192009 -0.484412 10 6 0 2.780943 -0.483754 -0.838451 11 1 0 3.366892 0.371036 -1.142924 12 1 0 3.166021 -1.417549 -1.222438 13 6 0 0.963289 -1.629067 0.323199 14 1 0 1.285775 -2.553621 -0.158238 15 6 0 0.001965 0.817502 1.364844 16 1 0 -0.379481 1.767733 1.742422 17 8 0 -0.774081 -0.767049 -1.409969 18 16 0 -1.450378 0.359908 -0.881225 19 8 0 -2.747784 0.552354 -0.349579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455199 0.000000 3 C 2.474717 2.885022 0.000000 4 H 1.091221 2.184472 3.475501 0.000000 5 H 2.184146 1.088348 3.972000 2.462759 0.000000 6 C 2.872798 2.474358 1.488229 3.962527 3.474860 7 C 3.679588 4.227277 1.343434 4.575534 5.313527 8 H 4.050851 4.886861 2.137772 4.768408 5.945692 9 H 4.603073 4.926872 2.139825 5.561426 6.009712 10 C 4.211531 3.673820 2.487021 5.299396 4.570041 11 H 4.914226 4.600363 2.773171 5.997586 5.557990 12 H 4.866777 4.037557 3.487038 5.927150 4.755479 13 C 2.432858 1.349210 2.529933 3.393180 2.136002 14 H 3.436878 2.132624 3.499852 4.306397 2.496392 15 C 1.351275 2.440578 1.474740 2.137273 3.397220 16 H 2.132235 3.442591 2.190778 2.491206 4.306910 17 O 3.224732 2.876161 3.158756 3.966277 3.460776 18 S 2.909394 3.226169 2.982501 3.468506 3.893404 19 O 3.215544 3.821652 4.006232 3.321856 4.251484 6 7 8 9 10 6 C 0.000000 7 C 2.489159 0.000000 8 H 3.489106 1.079532 0.000000 9 H 2.773676 1.080159 1.799836 0.000000 10 C 1.343021 2.947776 4.026873 2.706948 0.000000 11 H 2.141139 2.708290 3.730396 2.092147 1.080142 12 H 2.135784 4.028253 5.107414 3.731381 1.080604 13 C 1.476249 3.785151 4.667577 4.224884 2.442343 14 H 2.190555 4.661392 5.615421 4.928370 2.642455 15 C 2.523481 2.444228 2.707163 3.453723 3.777630 16 H 3.498689 2.643628 2.446924 3.723741 4.660298 17 O 2.825070 4.092997 4.762155 4.563694 3.611798 18 S 3.327132 3.749217 4.118614 4.440231 4.314820 19 O 4.542549 4.744119 4.868036 5.570991 5.646178 11 12 13 14 15 11 H 0.000000 12 H 1.801585 0.000000 13 C 3.453584 2.699215 0.000000 14 H 3.722133 2.441005 1.091136 0.000000 15 C 4.220304 4.658404 2.827520 3.915663 0.000000 16 H 4.930649 5.613110 3.918606 5.005965 1.091332 17 O 4.302814 3.997840 2.601039 3.000279 3.288257 18 S 4.824386 4.958520 3.351484 4.061760 2.713580 19 O 6.168593 6.294083 4.356982 5.094437 3.251256 16 17 18 19 16 H 0.000000 17 O 4.064284 0.000000 18 S 3.164224 1.416679 0.000000 19 O 3.385627 2.600145 1.415254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4439986 0.8577509 0.8165294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1116579995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000228 -0.000069 0.000182 Rot= 1.000000 0.000072 -0.000055 -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) = -0.704893251356E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.45D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322633 -0.000153426 0.000429494 2 6 0.000697901 -0.000182714 0.000712910 3 6 0.000835162 -0.000219115 0.001022193 4 1 -0.000007906 -0.000013132 -0.000015900 5 1 0.000042808 -0.000010193 0.000040672 6 6 0.001073183 -0.000238040 0.001132731 7 6 -0.000130307 -0.000171930 -0.000193940 8 1 -0.000032467 -0.000012559 -0.000049061 9 1 -0.000067149 -0.000010660 -0.000071306 10 6 -0.000015546 0.000162917 -0.000255965 11 1 -0.000099700 0.000013381 -0.000109481 12 1 0.000005123 0.000023330 -0.000036492 13 6 0.001870330 -0.000413013 0.002115676 14 1 0.000251571 -0.000017974 0.000316929 15 6 0.001222239 -0.000242327 0.001536819 16 1 0.000146014 -0.000027287 0.000171204 17 8 -0.002338947 0.000685391 -0.003640139 18 16 -0.003176761 -0.000133804 -0.003167390 19 8 -0.000598180 0.000961153 0.000061045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640139 RMS 0.001015093 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.54844 # 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 -0.514060 -0.360797 1.781739 2 6 0 -0.026327 -1.620760 1.240014 3 6 0 1.167538 0.887686 0.464099 4 1 0 -1.334883 -0.406393 2.499246 5 1 0 -0.524611 -2.533793 1.560505 6 6 0 1.691563 -0.403163 -0.059120 7 6 0 1.714963 2.076031 0.158999 8 1 0 1.350532 3.016117 0.544761 9 1 0 2.570321 2.191565 -0.490445 10 6 0 2.781229 -0.482839 -0.840250 11 1 0 3.360532 0.373630 -1.152638 12 1 0 3.166689 -1.416004 -1.225350 13 6 0 0.976399 -1.631759 0.337896 14 1 0 1.307614 -2.558141 -0.134038 15 6 0 0.010405 0.815798 1.375321 16 1 0 -0.368115 1.765913 1.756009 17 8 0 -0.786588 -0.763485 -1.429227 18 16 0 -1.458730 0.359613 -0.889626 19 8 0 -2.751070 0.557406 -0.349182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455629 0.000000 3 C 2.474400 2.884382 0.000000 4 H 1.091168 2.184645 3.475425 0.000000 5 H 2.184253 1.088407 3.971397 2.462439 0.000000 6 C 2.873209 2.474154 1.488170 3.962907 3.474795 7 C 3.679668 4.226932 1.343475 4.576106 5.313228 8 H 4.050971 4.886691 2.137805 4.769176 5.945536 9 H 4.603345 4.926550 2.139873 5.562218 6.009494 10 C 4.212914 3.674879 2.486697 5.300987 4.571500 11 H 4.915528 4.601434 2.772601 5.999302 5.559550 12 H 4.868671 4.039220 3.486807 5.929257 4.757745 13 C 2.433412 1.348850 2.529835 3.393373 2.135760 14 H 3.437588 2.132158 3.500159 4.306622 2.495820 15 C 1.350783 2.440589 1.474602 2.136998 3.397101 16 H 2.131868 3.442765 2.190558 2.491176 4.306992 17 O 3.247573 2.904783 3.182713 3.982593 3.484411 18 S 2.923625 3.241763 3.001453 3.476573 3.904807 19 O 3.223063 3.833299 4.015720 3.323859 4.261401 6 7 8 9 10 6 C 0.000000 7 C 2.488881 0.000000 8 H 3.488904 1.079529 0.000000 9 H 2.773242 1.080169 1.799840 0.000000 10 C 1.343087 2.946734 4.025896 2.705418 0.000000 11 H 2.141179 2.706744 3.728807 2.089933 1.080148 12 H 2.135868 4.027188 5.106409 3.729651 1.080591 13 C 1.475985 3.784864 4.667496 4.224281 2.442429 14 H 2.190196 4.661261 5.615600 4.927592 2.641430 15 C 2.523842 2.444001 2.706875 3.453548 3.777920 16 H 3.498837 2.643071 2.446196 3.723190 4.660023 17 O 2.854516 4.104031 4.769623 4.569735 3.626979 18 S 3.346030 3.757397 4.123886 4.443945 4.323126 19 O 4.554539 4.744462 4.864929 5.568450 5.650628 11 12 13 14 15 11 H 0.000000 12 H 1.801569 0.000000 13 C 3.453603 2.699567 0.000000 14 H 3.721197 2.439590 1.091150 0.000000 15 C 4.220124 4.659029 2.828415 3.917190 0.000000 16 H 4.929654 5.613193 3.919559 5.007773 1.091293 17 O 4.309076 4.011951 2.642867 3.046964 3.315844 18 S 4.826454 4.965886 3.376718 4.091071 2.737964 19 O 6.166928 6.299357 4.377048 5.121117 3.265949 16 17 18 19 16 H 0.000000 17 O 4.088851 0.000000 18 S 3.188496 1.415730 0.000000 19 O 3.401587 2.602007 1.414689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4365517 0.8515586 0.8129581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6439422840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -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) = -0.760276645650E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.31D-08 Max=6.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354625 -0.000155751 0.000428038 2 6 0.000720862 -0.000175626 0.000723192 3 6 0.000754866 -0.000192288 0.000907409 4 1 0.000000241 -0.000013134 -0.000008741 5 1 0.000050958 -0.000011469 0.000048633 6 6 0.000978713 -0.000209587 0.001016219 7 6 -0.000088251 -0.000157160 -0.000116856 8 1 -0.000027942 -0.000012572 -0.000038819 9 1 -0.000054239 -0.000009425 -0.000054829 10 6 0.000013182 0.000118642 -0.000178386 11 1 -0.000086309 0.000007239 -0.000091520 12 1 0.000006743 0.000017732 -0.000026599 13 6 0.001687544 -0.000357184 0.001894393 14 1 0.000221938 -0.000011924 0.000281278 15 6 0.001063404 -0.000222972 0.001317712 16 1 0.000122470 -0.000024462 0.000143724 17 8 -0.002229505 0.000625575 -0.003368746 18 16 -0.002942624 -0.000080658 -0.002936737 19 8 -0.000546675 0.000865025 0.000060633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368746 RMS 0.000933691 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.85168 # 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 -0.511178 -0.361908 1.785205 2 6 0 -0.020593 -1.622208 1.245880 3 6 0 1.173092 0.885935 0.470994 4 1 0 -1.335002 -0.407767 2.499170 5 1 0 -0.519619 -2.535162 1.565617 6 6 0 1.698609 -0.404680 -0.051145 7 6 0 1.714528 2.075085 0.158298 8 1 0 1.348087 3.015416 0.541544 9 1 0 2.566524 2.191130 -0.495470 10 6 0 2.781749 -0.482148 -0.841610 11 1 0 3.354663 0.375825 -1.161582 12 1 0 3.167588 -1.414773 -1.227606 13 6 0 0.989317 -1.634310 0.352284 14 1 0 1.328741 -2.562299 -0.110583 15 6 0 0.018412 0.814073 1.385125 16 1 0 -0.357735 1.764051 1.768386 17 8 0 -0.799617 -0.759955 -1.448732 18 16 0 -1.467200 0.359450 -0.898153 19 8 0 -2.754376 0.562379 -0.348744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455988 0.000000 3 C 2.474072 2.883768 0.000000 4 H 1.091116 2.184782 3.475299 0.000000 5 H 2.184336 1.088460 3.970816 2.462150 0.000000 6 C 2.873529 2.473924 1.488114 3.963194 3.474681 7 C 3.679610 4.226518 1.343506 4.576447 5.312846 8 H 4.050911 4.886403 2.137824 4.769638 5.945248 9 H 4.603448 4.926157 2.139915 5.562737 6.009176 10 C 4.214023 3.675660 2.486435 5.302262 4.572597 11 H 4.916557 4.602213 2.772142 6.000674 5.560713 12 H 4.870203 4.040503 3.486619 5.930956 4.759502 13 C 2.433876 1.348547 2.529723 3.393521 2.135556 14 H 3.438174 2.131775 3.500397 4.306779 2.495359 15 C 1.350355 2.440568 1.474479 2.136753 3.396973 16 H 2.131556 3.442881 2.190376 2.491162 4.307036 17 O 3.271084 2.934500 3.207161 3.999575 3.509424 18 S 2.938494 3.258300 3.020413 3.485384 3.917506 19 O 3.231096 3.845623 4.025130 3.326623 4.272433 6 7 8 9 10 6 C 0.000000 7 C 2.488645 0.000000 8 H 3.488725 1.079528 0.000000 9 H 2.772892 1.080175 1.799844 0.000000 10 C 1.343142 2.945881 4.025104 2.704172 0.000000 11 H 2.141209 2.705478 3.727523 2.088109 1.080153 12 H 2.135943 4.026317 5.105591 3.728248 1.080581 13 C 1.475751 3.784596 4.667385 4.223773 2.442473 14 H 2.189899 4.661165 5.615742 4.927000 2.640580 15 C 2.524141 2.443781 2.706581 3.453376 3.778171 16 H 3.498948 2.642612 2.445585 3.722732 4.659813 17 O 2.884545 4.115935 4.777788 4.576954 3.643070 18 S 3.365065 3.766017 4.129495 4.448386 4.331865 19 O 4.566491 4.745153 4.862120 5.566537 5.655320 11 12 13 14 15 11 H 0.000000 12 H 1.801555 0.000000 13 C 3.453592 2.699836 0.000000 14 H 3.720421 2.438424 1.091155 0.000000 15 C 4.219995 4.659553 2.829133 3.918417 0.000000 16 H 4.928873 5.613270 3.920300 5.009195 1.091254 17 O 4.316306 4.026959 2.684853 3.093379 3.343274 18 S 4.829081 4.973698 3.401932 4.119972 2.761718 19 O 6.165701 6.304855 4.396830 5.147056 3.279940 16 17 18 19 16 H 0.000000 17 O 4.112872 0.000000 18 S 3.211581 1.414875 0.000000 19 O 3.416159 2.603772 1.414162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292002 0.8453297 0.8092505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1745539085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -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) = -0.810876583739E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.16D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379586 -0.000157208 0.000427954 2 6 0.000734255 -0.000169025 0.000729605 3 6 0.000677658 -0.000169422 0.000800239 4 1 0.000007206 -0.000013226 -0.000001985 5 1 0.000057427 -0.000012397 0.000055405 6 6 0.000887031 -0.000184145 0.000906866 7 6 -0.000045379 -0.000142923 -0.000048727 8 1 -0.000022908 -0.000012312 -0.000029356 9 1 -0.000041959 -0.000008297 -0.000040311 10 6 0.000043267 0.000082975 -0.000109026 11 1 -0.000073525 0.000002554 -0.000075315 12 1 0.000009055 0.000013144 -0.000017516 13 6 0.001520058 -0.000308184 0.001689374 14 1 0.000195415 -0.000007471 0.000248010 15 6 0.000920628 -0.000202960 0.001122256 16 1 0.000101216 -0.000021386 0.000118932 17 8 -0.002123504 0.000570336 -0.003110828 18 16 -0.002726793 -0.000035230 -0.002726140 19 8 -0.000498733 0.000775176 0.000060564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110828 RMS 0.000858990 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 39 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 5.15491 # 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 -0.507818 -0.363121 1.788984 2 6 0 -0.014218 -1.623722 1.252310 3 6 0 1.178538 0.884255 0.477633 4 1 0 -1.334373 -0.409235 2.499690 5 1 0 -0.513488 -2.536688 1.571795 6 6 0 1.705589 -0.406129 -0.043372 7 6 0 1.714411 2.074131 0.158091 8 1 0 1.345950 3.014638 0.538962 9 1 0 2.563433 2.190691 -0.499450 10 6 0 2.782544 -0.481657 -0.842506 11 1 0 3.349352 0.377655 -1.169693 12 1 0 3.168803 -1.413829 -1.229154 13 6 0 1.002014 -1.636723 0.366313 14 1 0 1.349106 -2.566107 -0.087987 15 6 0 0.025968 0.812339 1.394244 16 1 0 -0.348392 1.762177 1.779489 17 8 0 -0.813164 -0.756469 -1.468432 18 16 0 -1.475791 0.359419 -0.906817 19 8 0 -2.757697 0.567255 -0.348258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456288 0.000000 3 C 2.473739 2.883183 0.000000 4 H 1.091065 2.184890 3.475134 0.000000 5 H 2.184398 1.088507 3.970264 2.461889 0.000000 6 C 2.873769 2.473674 1.488059 3.963401 3.474529 7 C 3.679444 4.226061 1.343529 4.576601 5.312414 8 H 4.050712 4.886032 2.137830 4.769853 5.944869 9 H 4.603419 4.925718 2.139953 5.563034 6.008794 10 C 4.214887 3.676201 2.486226 5.303257 4.573383 11 H 4.917344 4.602740 2.771779 6.001737 5.561536 12 H 4.871415 4.041454 3.486469 5.932292 4.760819 13 C 2.434265 1.348290 2.529601 3.393630 2.135385 14 H 3.438653 2.131464 3.500574 4.306881 2.494995 15 C 1.349983 2.440524 1.474369 2.136535 3.396840 16 H 2.131290 3.442950 2.190226 2.491160 4.307045 17 O 3.295257 2.965279 3.232030 4.017241 3.535812 18 S 2.954044 3.275802 3.039345 3.495014 3.931537 19 O 3.239654 3.858611 4.034419 3.330194 4.284570 6 7 8 9 10 6 C 0.000000 7 C 2.488444 0.000000 8 H 3.488567 1.079527 0.000000 9 H 2.772612 1.080178 1.799847 0.000000 10 C 1.343187 2.945192 4.024467 2.703173 0.000000 11 H 2.141231 2.704454 3.726499 2.086622 1.080157 12 H 2.136009 4.025614 5.104933 3.727131 1.080572 13 C 1.475541 3.784349 4.667253 4.223348 2.442480 14 H 2.189652 4.661095 5.615851 4.926562 2.639882 15 C 2.524387 2.443569 2.706285 3.453209 3.778385 16 H 3.499030 2.642234 2.445069 3.722352 4.659658 17 O 2.915073 4.128741 4.786715 4.585421 3.660112 18 S 3.384196 3.775136 4.135539 4.453631 4.341079 19 O 4.578358 4.746243 4.859708 5.565324 5.660281 11 12 13 14 15 11 H 0.000000 12 H 1.801541 0.000000 13 C 3.453553 2.700032 0.000000 14 H 3.719786 2.437479 1.091154 0.000000 15 C 4.219905 4.659984 2.829701 3.919388 0.000000 16 H 4.928274 5.613342 3.920865 5.010290 1.091215 17 O 4.324583 4.042949 2.726904 3.139399 3.370492 18 S 4.832332 4.982024 3.427092 4.148401 2.784834 19 O 6.164962 6.310632 4.416283 5.172188 3.293201 16 17 18 19 16 H 0.000000 17 O 4.136252 0.000000 18 S 3.233419 1.414105 0.000000 19 O 3.429271 2.605426 1.413672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4219582 0.8390701 0.8053997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7038447905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -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) = -0.857120982675E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.99D-08 Max=5.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397511 -0.000157469 0.000427793 2 6 0.000737781 -0.000162410 0.000730520 3 6 0.000605167 -0.000149977 0.000702260 4 1 0.000013003 -0.000013327 0.000004205 5 1 0.000062241 -0.000012921 0.000060764 6 6 0.000799682 -0.000161485 0.000805808 7 6 -0.000003769 -0.000129280 0.000009803 8 1 -0.000017691 -0.000011807 -0.000020878 9 1 -0.000030643 -0.000007287 -0.000027796 10 6 0.000072791 0.000055101 -0.000048869 11 1 -0.000061524 -0.000000820 -0.000060923 12 1 0.000011662 0.000009517 -0.000009525 13 6 0.001366655 -0.000265278 0.001500544 14 1 0.000171774 -0.000004349 0.000217257 15 6 0.000793903 -0.000183276 0.000950417 16 1 0.000082458 -0.000018360 0.000097009 17 8 -0.002018158 0.000518783 -0.002864108 18 16 -0.002528941 0.000002414 -0.002534835 19 8 -0.000453900 0.000692230 0.000060554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864108 RMS 0.000790495 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 5.45815 # 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 -0.503986 -0.364433 1.793095 2 6 0 -0.007228 -1.625303 1.259295 3 6 0 1.183855 0.882645 0.483994 4 1 0 -1.332992 -0.410804 2.500848 5 1 0 -0.506258 -2.538362 1.579033 6 6 0 1.712476 -0.407510 -0.035835 7 6 0 1.714654 2.073170 0.158384 8 1 0 1.344205 3.013789 0.537043 9 1 0 2.561105 2.190240 -0.502373 10 6 0 2.783646 -0.481341 -0.842926 11 1 0 3.344652 0.379161 -1.176925 12 1 0 3.170397 -1.413133 -1.229976 13 6 0 1.014460 -1.639003 0.379938 14 1 0 1.368666 -2.569579 -0.066346 15 6 0 0.033072 0.810609 1.402680 16 1 0 -0.340098 1.760316 1.789295 17 8 0 -0.827204 -0.753040 -1.488255 18 16 0 -1.484508 0.359518 -0.915633 19 8 0 -2.761028 0.572020 -0.347720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456538 0.000000 3 C 2.473410 2.882634 0.000000 4 H 1.091015 2.184973 3.474943 0.000000 5 H 2.184443 1.088549 3.969746 2.461652 0.000000 6 C 2.873943 2.473412 1.488007 3.963539 3.474350 7 C 3.679205 4.225587 1.343547 4.576615 5.311960 8 H 4.050416 4.885612 2.137826 4.769880 5.944438 9 H 4.603294 4.925259 2.139986 5.563160 6.008381 10 C 4.215543 3.676542 2.486063 5.304008 4.573914 11 H 4.917924 4.603059 2.771497 6.002534 5.562082 12 H 4.872353 4.042127 3.486351 5.933314 4.761771 13 C 2.434588 1.348074 2.529473 3.393709 2.135242 14 H 3.439042 2.131212 3.500697 4.306941 2.494711 15 C 1.349659 2.440462 1.474271 2.136341 3.396702 16 H 2.131064 3.442982 2.190103 2.491166 4.307024 17 O 3.320052 2.997038 3.257237 4.035577 3.563514 18 S 2.970310 3.294266 3.058231 3.505524 3.946903 19 O 3.248735 3.872227 4.043555 3.334602 4.297772 6 7 8 9 10 6 C 0.000000 7 C 2.488273 0.000000 8 H 3.488424 1.079528 0.000000 9 H 2.772388 1.080178 1.799851 0.000000 10 C 1.343224 2.944638 4.023959 2.702378 0.000000 11 H 2.141247 2.703630 3.725687 2.085420 1.080161 12 H 2.136067 4.025052 5.104407 3.726250 1.080565 13 C 1.475354 3.784123 4.667107 4.222995 2.442457 14 H 2.189447 4.661044 5.615931 4.926247 2.639315 15 C 2.524588 2.443369 2.705994 3.453051 3.778564 16 H 3.499091 2.641922 2.444629 3.722037 4.659549 17 O 2.945996 4.142454 4.796442 4.595160 3.678112 18 S 3.403393 3.784805 4.142105 4.459742 4.350800 19 O 4.590097 4.747770 4.857775 5.564858 5.665528 11 12 13 14 15 11 H 0.000000 12 H 1.801526 0.000000 13 C 3.453492 2.700168 0.000000 14 H 3.719271 2.436727 1.091147 0.000000 15 C 4.219844 4.660335 2.830146 3.920143 0.000000 16 H 4.927823 5.613409 3.921287 5.011115 1.091178 17 O 4.333958 4.059957 2.768899 3.184884 3.397437 18 S 4.836264 4.990916 3.452163 4.176302 2.807331 19 O 6.164747 6.316725 4.435360 5.196459 3.305725 16 17 18 19 16 H 0.000000 17 O 4.158914 0.000000 18 S 3.254005 1.413411 0.000000 19 O 3.440899 2.606967 1.413218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4148398 0.8327883 0.8014012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2323647481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899404301936E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.81D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408666 -0.000156159 0.000426300 2 6 0.000731731 -0.000155387 0.000724708 3 6 0.000538556 -0.000133370 0.000614353 4 1 0.000017678 -0.000013368 0.000009676 5 1 0.000065454 -0.000013013 0.000064552 6 6 0.000717846 -0.000141389 0.000713642 7 6 0.000034736 -0.000116299 0.000058600 8 1 -0.000012593 -0.000011107 -0.000013478 9 1 -0.000020557 -0.000006388 -0.000017233 10 6 0.000100110 0.000034031 0.000001645 11 1 -0.000050466 -0.000003085 -0.000048360 12 1 0.000014227 0.000006740 -0.000002768 13 6 0.001226360 -0.000227861 0.001327889 14 1 0.000150779 -0.000002281 0.000189140 15 6 0.000683018 -0.000164671 0.000801801 16 1 0.000066299 -0.000015618 0.000078029 17 8 -0.001911796 0.000470061 -0.002627226 18 16 -0.002348265 0.000032824 -0.002361561 19 8 -0.000411783 0.000616338 0.000060292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627226 RMS 0.000727665 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 5.76138 # 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 -0.499697 -0.365840 1.797552 2 6 0 0.000336 -1.626946 1.266807 3 6 0 1.189033 0.881104 0.490072 4 1 0 -1.330868 -0.412477 2.502666 5 1 0 -0.497999 -2.540170 1.587283 6 6 0 1.719247 -0.408824 -0.028555 7 6 0 1.715283 2.072204 0.159174 8 1 0 1.342915 3.012884 0.535798 9 1 0 2.559566 2.189772 -0.504261 10 6 0 2.785073 -0.481171 -0.842874 11 1 0 3.340601 0.380385 -1.183260 12 1 0 3.172412 -1.412647 -1.230081 13 6 0 1.026629 -1.641155 0.393120 14 1 0 1.387392 -2.572733 -0.045734 15 6 0 0.039737 0.808891 1.410463 16 1 0 -0.332827 1.758487 1.797835 17 8 0 -0.841698 -0.749688 -1.508112 18 16 0 -1.493358 0.359742 -0.924619 19 8 0 -2.764360 0.576664 -0.347128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456747 0.000000 3 C 2.473091 2.882123 0.000000 4 H 1.090966 2.185037 3.474736 0.000000 5 H 2.184475 1.088587 3.969265 2.461438 0.000000 6 C 2.874061 2.473144 1.487957 3.963622 3.474155 7 C 3.678923 4.225115 1.343559 4.576530 5.311507 8 H 4.050063 4.885172 2.137815 4.769778 5.943988 9 H 4.603106 4.924802 2.140017 5.563164 6.007963 10 C 4.216024 3.676726 2.485937 5.304557 4.574243 11 H 4.918331 4.603214 2.771283 6.003108 5.562410 12 H 4.873063 4.042578 3.486260 5.934077 4.762432 13 C 2.434858 1.347891 2.529341 3.393764 2.135122 14 H 3.439358 2.131010 3.500775 4.306970 2.494494 15 C 1.349377 2.440387 1.474183 2.136166 3.396562 16 H 2.130870 3.442984 2.190000 2.491176 4.306979 17 O 3.345403 3.029650 3.282695 4.054546 3.592413 18 S 2.987314 3.313668 3.077075 3.516960 3.963570 19 O 3.258323 3.886415 4.052518 3.339855 4.311960 6 7 8 9 10 6 C 0.000000 7 C 2.488123 0.000000 8 H 3.488295 1.079528 0.000000 9 H 2.772207 1.080177 1.799854 0.000000 10 C 1.343255 2.944194 4.023553 2.701749 0.000000 11 H 2.141257 2.702969 3.725045 2.084451 1.080164 12 H 2.136120 4.024604 5.103989 3.725562 1.080558 13 C 1.475185 3.783915 4.666955 4.222700 2.442410 14 H 2.189275 4.661002 5.615984 4.926022 2.638859 15 C 2.524749 2.443182 2.705715 3.452903 3.778711 16 H 3.499135 2.641663 2.444250 3.721773 4.659476 17 O 2.977199 4.157050 4.806978 4.606163 3.697040 18 S 3.422639 3.795064 4.149267 4.466755 4.361053 19 O 4.601675 4.749756 4.856380 5.565160 5.671066 11 12 13 14 15 11 H 0.000000 12 H 1.801511 0.000000 13 C 3.453414 2.700255 0.000000 14 H 3.718858 2.436139 1.091137 0.000000 15 C 4.219801 4.660617 2.830489 3.920723 0.000000 16 H 4.927491 5.613471 3.921596 5.011723 1.091143 17 O 4.344447 4.077976 2.810702 3.229689 3.424058 18 S 4.840918 5.000407 3.477119 4.203638 2.829262 19 O 6.165079 6.323150 4.454020 5.219827 3.317532 16 17 18 19 16 H 0.000000 17 O 4.180811 0.000000 18 S 3.273389 1.412784 0.000000 19 O 3.451076 2.608395 1.412798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4078582 0.8264954 0.7972531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7607867639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -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) = -0.938084111692E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.61D-08 Max=5.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413555 -0.000153030 0.000422554 2 6 0.000716803 -0.000147678 0.000711487 3 6 0.000478561 -0.000119030 0.000536845 4 1 0.000021309 -0.000013291 0.000014333 5 1 0.000067164 -0.000012685 0.000066703 6 6 0.000642395 -0.000123610 0.000630602 7 6 0.000068715 -0.000104081 0.000097980 8 1 -0.000007843 -0.000010273 -0.000007175 9 1 -0.000011907 -0.000005585 -0.000008552 10 6 0.000123911 0.000018672 0.000042562 11 1 -0.000040492 -0.000004453 -0.000037579 12 1 0.000016504 0.000004694 0.000002708 13 6 0.001098387 -0.000195388 0.001171302 14 1 0.000132204 -0.000001016 0.000163730 15 6 0.000587503 -0.000147615 0.000675551 16 1 0.000052763 -0.000013323 0.000061993 17 8 -0.001803746 0.000423387 -0.002399798 18 16 -0.002183723 0.000056960 -0.002204725 19 8 -0.000372063 0.000547347 0.000059477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399798 RMS 0.000669974 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.06462 # 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 -0.494973 -0.367331 1.802355 2 6 0 0.008417 -1.628640 1.274797 3 6 0 1.194073 0.879629 0.495874 4 1 0 -1.328027 -0.414249 2.505151 5 1 0 -0.488807 -2.542093 1.596461 6 6 0 1.725890 -0.410071 -0.021544 7 6 0 1.716311 2.071237 0.160445 8 1 0 1.342119 3.011932 0.535221 9 1 0 2.558814 2.189286 -0.505161 10 6 0 2.786834 -0.481118 -0.842367 11 1 0 3.337216 0.381373 -1.188701 12 1 0 3.174863 -1.412327 -1.229505 13 6 0 1.038501 -1.643184 0.405829 14 1 0 1.405274 -2.575590 -0.026198 15 6 0 0.045996 0.807190 1.417641 16 1 0 -0.326509 1.756699 1.805189 17 8 0 -0.856590 -0.746434 -1.527911 18 16 0 -1.502351 0.360083 -0.933797 19 8 0 -2.767686 0.581179 -0.346481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456921 0.000000 3 C 2.472787 2.881652 0.000000 4 H 1.090918 2.185085 3.474521 0.000000 5 H 2.184496 1.088621 3.968824 2.461245 0.000000 6 C 2.874137 2.472878 1.487910 3.963661 3.473952 7 C 3.678622 4.224663 1.343568 4.576383 5.311074 8 H 4.049686 4.884736 2.137798 4.769593 5.943545 9 H 4.602883 4.924361 2.140045 5.563084 6.007559 10 C 4.216368 3.676791 2.485842 5.304943 4.574421 11 H 4.918602 4.603247 2.771122 6.003503 5.562575 12 H 4.873591 4.042859 3.486192 5.934630 4.762871 13 C 2.435083 1.347735 2.529209 3.393801 2.135021 14 H 3.439615 2.130848 3.500815 4.306977 2.494331 15 C 1.349130 2.440304 1.474103 2.136008 3.396423 16 H 2.130702 3.442965 2.189914 2.491184 4.306915 17 O 3.371225 3.062955 3.308323 4.074087 3.622341 18 S 3.005074 3.333965 3.095898 3.529354 3.981470 19 O 3.268393 3.901101 4.061301 3.345938 4.327025 6 7 8 9 10 6 C 0.000000 7 C 2.487991 0.000000 8 H 3.488176 1.079530 0.000000 9 H 2.772057 1.080175 1.799858 0.000000 10 C 1.343280 2.943835 4.023226 2.701251 0.000000 11 H 2.141264 2.702437 3.724535 2.083671 1.080166 12 H 2.136168 4.024246 5.103654 3.725024 1.080552 13 C 1.475032 3.783724 4.666801 4.222450 2.442347 14 H 2.189130 4.660964 5.616012 4.925861 2.638495 15 C 2.524880 2.443012 2.705455 3.452768 3.778831 16 H 3.499169 2.641445 2.443921 3.721550 4.659429 17 O 3.008568 4.172485 4.818314 4.618382 3.716840 18 S 3.441929 3.805942 4.157081 4.474681 4.371851 19 O 4.613067 4.752208 4.855559 5.566219 5.676889 11 12 13 14 15 11 H 0.000000 12 H 1.801495 0.000000 13 C 3.453325 2.700307 0.000000 14 H 3.718528 2.435688 1.091124 0.000000 15 C 4.219771 4.660842 2.830753 3.921162 0.000000 16 H 4.927249 5.613528 3.921819 5.012163 1.091110 17 O 4.356033 4.096959 2.852172 3.273680 3.450316 18 S 4.846322 5.010510 3.501943 4.230389 2.850709 19 O 6.165962 6.329905 4.472228 5.242267 3.328666 16 17 18 19 16 H 0.000000 17 O 4.201930 0.000000 18 S 3.291684 1.412217 0.000000 19 O 3.459896 2.609717 1.412408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4010241 0.8202031 0.7929555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2898211458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -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) = -0.973481377878E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.41D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412833 -0.000147995 0.000416012 2 6 0.000694069 -0.000139186 0.000690783 3 6 0.000425533 -0.000106446 0.000469638 4 1 0.000023985 -0.000013062 0.000018110 5 1 0.000067496 -0.000011986 0.000067254 6 6 0.000573841 -0.000107917 0.000556590 7 6 0.000097214 -0.000092708 0.000128535 8 1 -0.000003612 -0.000009364 -0.000001943 9 1 -0.000004772 -0.000004871 -0.000001604 10 6 0.000143315 0.000007976 0.000074361 11 1 -0.000031696 -0.000005133 -0.000028502 12 1 0.000018316 0.000003249 0.000006940 13 6 0.000982065 -0.000167329 0.001030510 14 1 0.000115820 -0.000000323 0.000141046 15 6 0.000506667 -0.000132356 0.000570435 16 1 0.000041755 -0.000011531 0.000048802 17 8 -0.001694254 0.000378229 -0.002182242 18 16 -0.002034048 0.000075855 -0.002062597 19 8 -0.000334528 0.000484898 0.000057872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182242 RMS 0.000616952 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.36785 # 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 -0.489842 -0.368896 1.807497 2 6 0 0.016947 -1.630374 1.283204 3 6 0 1.198987 0.878217 0.501424 4 1 0 -1.324504 -0.416114 2.508288 5 1 0 -0.478803 -2.544106 1.606452 6 6 0 1.732399 -0.411251 -0.014800 7 6 0 1.717738 2.070274 0.162173 8 1 0 1.341836 3.010948 0.535292 9 1 0 2.558816 2.188784 -0.505145 10 6 0 2.788924 -0.481154 -0.841435 11 1 0 3.334495 0.382168 -1.193275 12 1 0 3.177746 -1.412135 -1.228309 13 6 0 1.050064 -1.645095 0.418052 14 1 0 1.422314 -2.578173 -0.007758 15 6 0 0.051901 0.805510 1.424286 16 1 0 -0.321037 1.754955 1.811483 17 8 0 -0.871822 -0.743306 -1.547554 18 16 0 -1.511497 0.360535 -0.943190 19 8 0 -2.770997 0.585559 -0.345780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457068 0.000000 3 C 2.472502 2.881220 0.000000 4 H 1.090870 2.185121 3.474306 0.000000 5 H 2.184508 1.088652 3.968421 2.461070 0.000000 6 C 2.874181 2.472620 1.487866 3.963667 3.473750 7 C 3.678322 4.224239 1.343574 4.576201 5.310672 8 H 4.049309 4.884320 2.137778 4.769365 5.943125 9 H 4.602647 4.923948 2.140071 5.562953 6.007181 10 C 4.216605 3.676772 2.485772 5.305202 4.574490 11 H 4.918769 4.603194 2.771004 6.003757 5.562624 12 H 4.873979 4.043016 3.486141 5.935021 4.763148 13 C 2.435272 1.347603 2.529078 3.393826 2.134935 14 H 3.439825 2.130718 3.500825 4.306971 2.494210 15 C 1.348913 2.440217 1.474031 2.135864 3.396286 16 H 2.130553 3.442930 2.189840 2.491189 4.306838 17 O 3.397419 3.096771 3.334051 4.094121 3.653094 18 S 3.023595 3.355099 3.114744 3.542718 4.000508 19 O 3.278911 3.916195 4.069911 3.352819 4.342829 6 7 8 9 10 6 C 0.000000 7 C 2.487871 0.000000 8 H 3.488064 1.079531 0.000000 9 H 2.771929 1.080172 1.799862 0.000000 10 C 1.343301 2.943544 4.022961 2.700854 0.000000 11 H 2.141268 2.702008 3.724126 2.083042 1.080168 12 H 2.136212 4.023958 5.103383 3.724602 1.080546 13 C 1.474894 3.783547 4.666649 4.222234 2.442274 14 H 2.189007 4.660923 5.616017 4.925739 2.638205 15 C 2.524985 2.442861 2.705218 3.452647 3.778927 16 H 3.499194 2.641260 2.443631 3.721361 4.659401 17 O 3.039994 4.188701 4.830419 4.631743 3.737431 18 S 3.461275 3.817459 4.165586 4.483506 4.383197 19 O 4.624257 4.755116 4.855327 5.568001 5.682981 11 12 13 14 15 11 H 0.000000 12 H 1.801478 0.000000 13 C 3.453230 2.700335 0.000000 14 H 3.718266 2.435350 1.091109 0.000000 15 C 4.219747 4.661021 2.830954 3.921491 0.000000 16 H 4.927071 5.613581 3.921978 5.012475 1.091078 17 O 4.368673 4.116826 2.893177 3.316741 3.476194 18 S 4.852489 5.021220 3.526631 4.256558 2.871786 19 O 6.167385 6.336969 4.489962 5.263774 3.339201 16 17 18 19 16 H 0.000000 17 O 4.222298 0.000000 18 S 3.309052 1.411702 0.000000 19 O 3.467503 2.610939 1.412046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3943449 0.8139234 0.7885104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8201382801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -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) = -0.100588352861E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407267 -0.000141183 0.000406553 2 6 0.000664841 -0.000129940 0.000663137 3 6 0.000379501 -0.000095223 0.000412323 4 1 0.000025819 -0.000012669 0.000021012 5 1 0.000066602 -0.000011000 0.000066334 6 6 0.000512398 -0.000094071 0.000491319 7 6 0.000119786 -0.000082227 0.000151068 8 1 0.000000008 -0.000008431 0.000002295 9 1 0.000000844 -0.000004239 0.000003749 10 6 0.000157846 0.000000979 0.000097810 11 1 -0.000024120 -0.000005310 -0.000020994 12 1 0.000019577 0.000002278 0.000010016 13 6 0.000876733 -0.000143162 0.000904948 14 1 0.000101409 -0.000000008 0.000121035 15 6 0.000439533 -0.000118893 0.000484759 16 1 0.000033105 -0.000010219 0.000038298 17 8 -0.001584196 0.000334293 -0.001975535 18 16 -0.001897919 0.000090485 -0.001933450 19 8 -0.000299036 0.000428538 0.000055324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975535 RMS 0.000568203 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.67109 # 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 -0.484337 -0.370522 1.812964 2 6 0 0.025852 -1.632132 1.291953 3 6 0 1.203797 0.876866 0.506757 4 1 0 -1.320347 -0.418058 2.512052 5 1 0 -0.468122 -2.546179 1.617115 6 6 0 1.738779 -0.412368 -0.008310 7 6 0 1.719548 2.069320 0.164327 8 1 0 1.342066 3.009944 0.535981 9 1 0 2.559513 2.188274 -0.504307 10 6 0 2.791330 -0.481253 -0.840115 11 1 0 3.332417 0.382809 -1.197028 12 1 0 3.181032 -1.412034 -1.226567 13 6 0 1.061310 -1.646893 0.429783 14 1 0 1.438532 -2.580503 0.009594 15 6 0 0.057516 0.803854 1.430487 16 1 0 -0.316275 1.753255 1.816883 17 8 0 -0.887334 -0.740333 -1.566952 18 16 0 -1.520809 0.361090 -0.952824 19 8 0 -2.774283 0.589801 -0.345031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457191 0.000000 3 C 2.472236 2.880826 0.000000 4 H 1.090823 2.185147 3.474095 0.000000 5 H 2.184514 1.088679 3.968053 2.460914 0.000000 6 C 2.874202 2.472374 1.487825 3.963649 3.473554 7 C 3.678036 4.223849 1.343579 4.576005 5.310304 8 H 4.048949 4.883931 2.137754 4.769119 5.942738 9 H 4.602413 4.923565 2.140095 5.562796 6.006834 10 C 4.216762 3.676698 2.485721 5.305365 4.574486 11 H 4.918859 4.603085 2.770920 6.003905 5.562596 12 H 4.874262 4.043087 3.486106 5.935291 4.763312 13 C 2.435434 1.347490 2.528949 3.393842 2.134862 14 H 3.439998 2.130614 3.500810 4.306956 2.494120 15 C 1.348722 2.440127 1.473964 2.135733 3.396151 16 H 2.130420 3.442884 2.189773 2.491189 4.306750 17 O 3.423887 3.130903 3.359826 4.114563 3.684441 18 S 3.042880 3.376999 3.133669 3.557053 4.020566 19 O 3.289835 3.931597 4.078366 3.360451 4.359216 6 7 8 9 10 6 C 0.000000 7 C 2.487760 0.000000 8 H 3.487957 1.079533 0.000000 9 H 2.771814 1.080168 1.799865 0.000000 10 C 1.343319 2.943305 4.022743 2.700534 0.000000 11 H 2.141270 2.701658 3.723795 2.082534 1.080170 12 H 2.136253 4.023724 5.103162 3.724267 1.080540 13 C 1.474769 3.783382 4.666500 4.222042 2.442197 14 H 2.188900 4.660877 5.616002 4.925640 2.637976 15 C 2.525070 2.442728 2.705004 3.452541 3.779004 16 H 3.499214 2.641101 2.443373 3.721198 4.659385 17 O 3.071383 4.205629 4.843255 4.646149 3.758721 18 S 3.480698 3.829620 4.174807 4.493194 4.395086 19 O 4.635240 4.758460 4.855677 5.570445 5.689315 11 12 13 14 15 11 H 0.000000 12 H 1.801459 0.000000 13 C 3.453134 2.700348 0.000000 14 H 3.718059 2.435102 1.091093 0.000000 15 C 4.219727 4.661164 2.831107 3.921736 0.000000 16 H 4.926940 5.613627 3.922090 5.012694 1.091047 17 O 4.382304 4.137469 2.933601 3.358776 3.501698 18 S 4.859414 5.032516 3.551188 4.282163 2.892632 19 O 6.169321 6.344307 4.507206 5.284354 3.349233 16 17 18 19 16 H 0.000000 17 O 4.241984 0.000000 18 S 3.325704 1.411232 0.000000 19 O 3.474090 2.612073 1.411708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3878241 0.8076670 0.7839212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3523112181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103554920683E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397738 -0.000132870 0.000394454 2 6 0.000630528 -0.000120090 0.000629556 3 6 0.000340184 -0.000085050 0.000364211 4 1 0.000026927 -0.000012122 0.000023090 5 1 0.000064650 -0.000009833 0.000064143 6 6 0.000457938 -0.000081835 0.000434278 7 6 0.000136466 -0.000072641 0.000166541 8 1 0.000002981 -0.000007518 0.000005628 9 1 0.000005030 -0.000003674 0.000007684 10 6 0.000167457 -0.000003164 0.000113933 11 1 -0.000017742 -0.000005139 -0.000014895 12 1 0.000020253 0.000001664 0.000012057 13 6 0.000781725 -0.000122380 0.000793782 14 1 0.000088750 0.000000076 0.000103554 15 6 0.000384901 -0.000107067 0.000416544 16 1 0.000026568 -0.000009293 0.000030250 17 8 -0.001474867 0.000291521 -0.001780918 18 16 -0.001774030 0.000101619 -0.001815660 19 8 -0.000265456 0.000377795 0.000051767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815660 RMS 0.000523411 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.97434 # 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 -0.478488 -0.372192 1.818739 2 6 0 0.035051 -1.633896 1.300964 3 6 0 1.208533 0.875572 0.511918 4 1 0 -1.315604 -0.420067 2.516406 5 1 0 -0.456911 -2.548283 1.628294 6 6 0 1.745040 -0.413420 -0.002057 7 6 0 1.721719 2.068383 0.166873 8 1 0 1.342792 3.008930 0.537250 9 1 0 2.560826 2.187765 -0.502753 10 6 0 2.794027 -0.481391 -0.838450 11 1 0 3.330950 0.383335 -1.200017 12 1 0 3.184678 -1.411990 -1.224365 13 6 0 1.072239 -1.648581 0.441026 14 1 0 1.453953 -2.582603 0.025883 15 6 0 0.062917 0.802223 1.436349 16 1 0 -0.312060 1.751594 1.821584 17 8 0 -0.903066 -0.737547 -1.586027 18 16 0 -1.530297 0.361741 -0.962727 19 8 0 -2.777535 0.593903 -0.344239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457295 0.000000 3 C 2.471991 2.880466 0.000000 4 H 1.090776 2.185165 3.473892 0.000000 5 H 2.184516 1.088704 3.967718 2.460772 0.000000 6 C 2.874208 2.472142 1.487787 3.963614 3.473366 7 C 3.677769 4.223492 1.343582 4.575808 5.309971 8 H 4.048613 4.883573 2.137729 4.768873 5.942384 9 H 4.602189 4.923213 2.140118 5.562627 6.006518 10 C 4.216863 3.676589 2.485686 5.305458 4.574436 11 H 4.918895 4.602942 2.770861 6.003975 5.562519 12 H 4.874469 4.043103 3.486082 5.935471 4.763401 13 C 2.435573 1.347393 2.528824 3.393853 2.134799 14 H 3.440143 2.130531 3.500777 4.306938 2.494053 15 C 1.348552 2.440037 1.473903 2.135611 3.396020 16 H 2.130299 3.442829 2.189713 2.491182 4.306656 17 O 3.450533 3.165157 3.385613 4.135328 3.716137 18 S 3.062926 3.399585 3.152744 3.572350 4.041508 19 O 3.301126 3.947204 4.086695 3.368779 4.376016 6 7 8 9 10 6 C 0.000000 7 C 2.487655 0.000000 8 H 3.487855 1.079534 0.000000 9 H 2.771709 1.080163 1.799868 0.000000 10 C 1.343335 2.943105 4.022559 2.700272 0.000000 11 H 2.141271 2.701370 3.723522 2.082123 1.080171 12 H 2.136291 4.023529 5.102976 3.723997 1.080533 13 C 1.474654 3.783227 4.666355 4.221867 2.442119 14 H 2.188805 4.660821 5.615968 4.925550 2.637795 15 C 2.525140 2.442612 2.704814 3.452448 3.779065 16 H 3.499230 2.640962 2.443142 3.721057 4.659376 17 O 3.102657 4.223197 4.856776 4.661489 3.780606 18 S 3.500228 3.842425 4.184756 4.503691 4.407505 19 O 4.646016 4.762207 4.856591 5.573474 5.695858 11 12 13 14 15 11 H 0.000000 12 H 1.801438 0.000000 13 C 3.453039 2.700352 0.000000 14 H 3.717894 2.434926 1.091076 0.000000 15 C 4.219707 4.661279 2.831225 3.921918 0.000000 16 H 4.926837 5.613666 3.922169 5.012845 1.091018 17 O 4.396848 4.158764 2.973341 3.399710 3.526864 18 S 4.867083 5.044360 3.575628 4.307234 2.913404 19 O 6.171732 6.351866 4.523951 5.304024 3.358878 16 17 18 19 16 H 0.000000 17 O 4.261094 0.000000 18 S 3.341883 1.410800 0.000000 19 O 3.479886 2.613126 1.411391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3814610 0.8014434 0.7791931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8867848622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -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) = -0.106271361217E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385124 -0.000123464 0.000380254 2 6 0.000592557 -0.000109847 0.000591387 3 6 0.000307053 -0.000075705 0.000324418 4 1 0.000027434 -0.000011443 0.000024446 5 1 0.000061831 -0.000008594 0.000060937 6 6 0.000410078 -0.000070981 0.000384805 7 6 0.000147660 -0.000063912 0.000176002 8 1 0.000005330 -0.000006646 0.000008174 9 1 0.000007943 -0.000003166 0.000010384 10 6 0.000172437 -0.000005168 0.000123866 11 1 -0.000012495 -0.000004741 -0.000010027 12 1 0.000020381 0.000001304 0.000013223 13 6 0.000696269 -0.000104489 0.000695899 14 1 0.000077658 0.000000025 0.000088411 15 6 0.000341425 -0.000096602 0.000363618 16 1 0.000021855 -0.000008627 0.000024382 17 8 -0.001367716 0.000250074 -0.001599600 18 16 -0.001661169 0.000109791 -0.001707777 19 8 -0.000233654 0.000332190 0.000047199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707777 RMS 0.000482321 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 7.27758 # 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 -0.472326 -0.373889 1.824804 2 6 0 0.044464 -1.635647 1.310153 3 6 0 1.213228 0.874336 0.516958 4 1 0 -1.310324 -0.422123 2.521314 5 1 0 -0.445319 -2.550389 1.639823 6 6 0 1.751193 -0.414408 0.003987 7 6 0 1.724220 2.067470 0.169771 8 1 0 1.343987 3.007920 0.539058 9 1 0 2.562664 2.187268 -0.500603 10 6 0 2.796985 -0.481547 -0.836488 11 1 0 3.330050 0.383778 -1.202307 12 1 0 3.188625 -1.411973 -1.221795 13 6 0 1.082851 -1.650163 0.451793 14 1 0 1.468606 -2.584493 0.041145 15 6 0 0.068192 0.800620 1.441986 16 1 0 -0.308217 1.749966 1.825801 17 8 0 -0.918965 -0.734982 -1.604712 18 16 0 -1.539975 0.362479 -0.972924 19 8 0 -2.780741 0.597861 -0.343414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457385 0.000000 3 C 2.471765 2.880136 0.000000 4 H 1.090730 2.185178 3.473696 0.000000 5 H 2.184514 1.088725 3.967411 2.460646 0.000000 6 C 2.874204 2.471926 1.487752 3.963569 3.473188 7 C 3.677524 4.223166 1.343585 4.575618 5.309668 8 H 4.048305 4.883243 2.137702 4.768637 5.942062 9 H 4.601978 4.922890 2.140139 5.562457 6.006228 10 C 4.216925 3.676464 2.485663 5.305502 4.574359 11 H 4.918895 4.602783 2.770822 6.003990 5.562414 12 H 4.874623 4.043085 3.486067 5.935588 4.763444 13 C 2.435695 1.347309 2.528703 3.393860 2.134743 14 H 3.440266 2.130463 3.500730 4.306917 2.494002 15 C 1.348399 2.439947 1.473846 2.135498 3.395894 16 H 2.130187 3.442769 2.189656 2.491170 4.306558 17 O 3.477277 3.199349 3.411398 4.156336 3.747940 18 S 3.083730 3.422776 3.172046 3.588598 4.063191 19 O 3.312740 3.962906 4.094932 3.377744 4.393051 6 7 8 9 10 6 C 0.000000 7 C 2.487555 0.000000 8 H 3.487757 1.079535 0.000000 9 H 2.771609 1.080158 1.799871 0.000000 10 C 1.343349 2.942935 4.022401 2.700055 0.000000 11 H 2.141270 2.701131 3.723295 2.081790 1.080171 12 H 2.136326 4.023365 5.102818 3.723773 1.080526 13 C 1.474550 3.783078 4.666213 4.221703 2.442045 14 H 2.188721 4.660755 5.615917 4.925459 2.637652 15 C 2.525199 2.442513 2.704645 3.452367 3.779115 16 H 3.499242 2.640841 2.442935 3.720933 4.659368 17 O 3.133756 4.241338 4.870936 4.677643 3.802983 18 S 3.519900 3.855867 4.195436 4.514929 4.420432 19 O 4.656587 4.766317 4.858037 5.576997 5.702567 11 12 13 14 15 11 H 0.000000 12 H 1.801417 0.000000 13 C 3.452950 2.700354 0.000000 14 H 3.717765 2.434806 1.091060 0.000000 15 C 4.219688 4.661374 2.831316 3.922054 0.000000 16 H 4.926753 5.613698 3.922225 5.012947 1.090988 17 O 4.412220 4.180579 3.012314 3.439481 3.551749 18 S 4.875471 5.056706 3.599967 4.331806 2.934273 19 O 6.174568 6.359584 4.540188 5.322801 3.368261 16 17 18 19 16 H 0.000000 17 O 4.279767 0.000000 18 S 3.357858 1.410401 0.000000 19 O 3.485142 2.614106 1.411094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3752507 0.7952599 0.7743327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4238784711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -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) = -0.108759354962E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370330 -0.000113392 0.000364682 2 6 0.000552287 -0.000099465 0.000550144 3 6 0.000279420 -0.000067052 0.000291933 4 1 0.000027472 -0.000010665 0.000025219 5 1 0.000058337 -0.000007382 0.000056992 6 6 0.000368221 -0.000061282 0.000342136 7 6 0.000154050 -0.000055956 0.000180528 8 1 0.000007107 -0.000005827 0.000010051 9 1 0.000009782 -0.000002705 0.000012042 10 6 0.000173330 -0.000005613 0.000128802 11 1 -0.000008253 -0.000004211 -0.000006190 12 1 0.000020018 0.000001120 0.000013664 13 6 0.000619584 -0.000089047 0.000609989 14 1 0.000067909 -0.000000083 0.000075365 15 6 0.000307620 -0.000087196 0.000323686 16 1 0.000018664 -0.000008089 0.000020398 17 8 -0.001264132 0.000210207 -0.001432574 18 16 -0.001558195 0.000115342 -0.001608590 19 8 -0.000203549 0.000291296 0.000041724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608590 RMS 0.000444728 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 47 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 7.58083 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465878 -0.375596 1.831143 2 6 0 0.054011 -1.637368 1.319437 3 6 0 1.217920 0.873157 0.521933 4 1 0 -1.304553 -0.424206 2.526739 5 1 0 -0.433498 -2.552468 1.651539 6 6 0 1.757252 -0.415331 0.009849 7 6 0 1.727016 2.066589 0.172983 8 1 0 1.345619 3.006924 0.541364 9 1 0 2.564927 2.186794 -0.497975 10 6 0 2.800170 -0.481701 -0.834272 11 1 0 3.329671 0.384166 -1.203962 12 1 0 3.192807 -1.411960 -1.218948 13 6 0 1.093146 -1.651639 0.462092 14 1 0 1.482515 -2.586187 0.055415 15 6 0 0.073426 0.799049 1.447517 16 1 0 -0.304562 1.748368 1.829759 17 8 0 -0.934982 -0.732672 -1.622959 18 16 0 -1.549850 0.363293 -0.983438 19 8 0 -2.783888 0.601673 -0.342566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457462 0.000000 3 C 2.471556 2.879832 0.000000 4 H 1.090685 2.185186 3.473509 0.000000 5 H 2.184509 1.088744 3.967127 2.460531 0.000000 6 C 2.874195 2.471726 1.487720 3.963517 3.473022 7 C 3.677301 4.222867 1.343587 4.575438 5.309391 8 H 4.048023 4.882940 2.137673 4.768415 5.941767 9 H 4.601783 4.922592 2.140160 5.562292 6.005961 10 C 4.216961 3.676332 2.485648 5.305511 4.574269 11 H 4.918871 4.602618 2.770797 6.003968 5.562296 12 H 4.874739 4.043050 3.486058 5.935662 4.763459 13 C 2.435804 1.347236 2.528585 3.393865 2.134694 14 H 3.440372 2.130407 3.500673 4.306896 2.493963 15 C 1.348261 2.439859 1.473792 2.135392 3.395772 16 H 2.130082 3.442705 2.189602 2.491153 4.306458 17 O 3.504051 3.233307 3.437183 4.177526 3.779613 18 S 3.105288 3.446484 3.191653 3.605783 4.085463 19 O 3.324640 3.978596 4.103112 3.387295 4.410147 6 7 8 9 10 6 C 0.000000 7 C 2.487459 0.000000 8 H 3.487661 1.079536 0.000000 9 H 2.771513 1.080152 1.799874 0.000000 10 C 1.343362 2.942789 4.022263 2.699871 0.000000 11 H 2.141269 2.700931 3.723101 2.081519 1.080170 12 H 2.136359 4.023222 5.102679 3.723583 1.080518 13 C 1.474455 3.782935 4.666073 4.221545 2.441976 14 H 2.188646 4.660679 5.615851 4.925364 2.637540 15 C 2.525249 2.442428 2.704496 3.452296 3.779155 16 H 3.499250 2.640735 2.442749 3.720824 4.659360 17 O 3.164631 4.259988 4.885695 4.694490 3.825751 18 S 3.539746 3.869932 4.206845 4.526833 4.433840 19 O 4.666953 4.770747 4.859979 5.580912 5.709394 11 12 13 14 15 11 H 0.000000 12 H 1.801394 0.000000 13 C 3.452866 2.700356 0.000000 14 H 3.717662 2.434730 1.091043 0.000000 15 C 4.219668 4.661452 2.831389 3.922156 0.000000 16 H 4.926679 5.613723 3.922264 5.013014 1.090959 17 O 4.428335 4.202773 3.050449 3.478038 3.576434 18 S 4.884546 5.069496 3.624215 4.355903 2.955411 19 O 6.177776 6.367390 4.555906 5.340696 3.377514 16 17 18 19 16 H 0.000000 17 O 4.298168 0.000000 18 S 3.373908 1.410031 0.000000 19 O 3.490124 2.615021 1.410813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3691848 0.7891224 0.7693488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9638055179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111039158259E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354224 -0.000103058 0.000348559 2 6 0.000510971 -0.000089178 0.000507344 3 6 0.000256500 -0.000058987 0.000265698 4 1 0.000027166 -0.000009821 0.000025556 5 1 0.000054359 -0.000006273 0.000052574 6 6 0.000331647 -0.000052553 0.000305436 7 6 0.000156467 -0.000048682 0.000181181 8 1 0.000008398 -0.000005066 0.000011383 9 1 0.000010751 -0.000002281 0.000012849 10 6 0.000170849 -0.000004968 0.000129900 11 1 -0.000004876 -0.000003605 -0.000003200 12 1 0.000019260 0.000001044 0.000013545 13 6 0.000550762 -0.000075637 0.000534642 14 1 0.000059328 -0.000000222 0.000064137 15 6 0.000281978 -0.000078557 0.000294504 16 1 0.000016690 -0.000007566 0.000017976 17 8 -0.001165364 0.000172274 -0.001280451 18 16 -0.001464108 0.000118427 -0.001517105 19 8 -0.000175003 0.000254710 0.000035470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517105 RMS 0.000410455 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 7.88407 # 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 -0.459166 -0.377293 1.837747 2 6 0 0.063613 -1.639041 1.328738 3 6 0 1.222642 0.872038 0.526897 4 1 0 -1.298327 -0.426296 2.532658 5 1 0 -0.421592 -2.554494 1.663283 6 6 0 1.763229 -0.416186 0.015555 7 6 0 1.730073 2.065749 0.176473 8 1 0 1.347656 3.005954 0.544128 9 1 0 2.567514 2.186357 -0.494989 10 6 0 2.803545 -0.481838 -0.831845 11 1 0 3.329767 0.384524 -1.205038 12 1 0 3.197155 -1.411927 -1.215912 13 6 0 1.103115 -1.653010 0.471932 14 1 0 1.495691 -2.587699 0.068723 15 6 0 0.078710 0.797516 1.453062 16 1 0 -0.300914 1.746799 1.833685 17 8 0 -0.951074 -0.730650 -1.640730 18 16 0 -1.559928 0.364169 -0.994290 19 8 0 -2.786961 0.605337 -0.341705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457530 0.000000 3 C 2.471363 2.879551 0.000000 4 H 1.090639 2.185190 3.473331 0.000000 5 H 2.184503 1.088761 3.966863 2.460428 0.000000 6 C 2.874184 2.471541 1.487692 3.963462 3.472868 7 C 3.677098 4.222590 1.343588 4.575271 5.309135 8 H 4.047767 4.882659 2.137644 4.768209 5.941493 9 H 4.601603 4.922313 2.140179 5.562133 6.005711 10 C 4.216981 3.676202 2.485642 5.305498 4.574174 11 H 4.918832 4.602455 2.770784 6.003919 5.562174 12 H 4.874831 4.043007 3.486055 5.935705 4.763460 13 C 2.435903 1.347173 2.528473 3.393868 2.134648 14 H 3.440465 2.130361 3.500608 4.306875 2.493932 15 C 1.348136 2.439773 1.473742 2.135292 3.395654 16 H 2.129983 3.442638 2.189548 2.491132 4.306358 17 O 3.530812 3.266879 3.462984 4.198854 3.810939 18 S 3.127599 3.470619 3.211641 3.623897 4.108175 19 O 3.336795 3.994169 4.111267 3.397390 4.427130 6 7 8 9 10 6 C 0.000000 7 C 2.487367 0.000000 8 H 3.487569 1.079537 0.000000 9 H 2.771419 1.080145 1.799877 0.000000 10 C 1.343374 2.942659 4.022140 2.699713 0.000000 11 H 2.141267 2.700761 3.722935 2.081298 1.080169 12 H 2.136388 4.023095 5.102554 3.723416 1.080510 13 C 1.474368 3.782795 4.665936 4.221390 2.441913 14 H 2.188577 4.660592 5.615771 4.925260 2.637452 15 C 2.525293 2.442355 2.704364 3.452235 3.779189 16 H 3.499255 2.640642 2.442583 3.720727 4.659349 17 O 3.195248 4.279092 4.901018 4.711912 3.848813 18 S 3.559792 3.884607 4.218982 4.539323 4.447698 19 O 4.677112 4.775449 4.862378 5.585117 5.716288 11 12 13 14 15 11 H 0.000000 12 H 1.801371 0.000000 13 C 3.452789 2.700359 0.000000 14 H 3.717581 2.434688 1.091026 0.000000 15 C 4.219648 4.661519 2.831448 3.922233 0.000000 16 H 4.926609 5.613740 3.922291 5.013058 1.090929 17 O 4.445114 4.225211 3.087681 3.515325 3.601013 18 S 4.894277 5.082664 3.648372 4.379535 2.976988 19 O 6.181300 6.375205 4.571086 5.357708 3.386767 16 17 18 19 16 H 0.000000 17 O 4.316482 0.000000 18 S 3.390314 1.409687 0.000000 19 O 3.495095 2.615877 1.410546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3632517 0.7830354 0.7642525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5067149898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -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) = -0.113129894629E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337592 -0.000092787 0.000332657 2 6 0.000469688 -0.000079186 0.000464362 3 6 0.000237490 -0.000051440 0.000244648 4 1 0.000026635 -0.000008944 0.000025606 5 1 0.000050081 -0.000005316 0.000047923 6 6 0.000299597 -0.000044623 0.000273851 7 6 0.000155785 -0.000041995 0.000178949 8 1 0.000009300 -0.000004362 0.000012293 9 1 0.000011046 -0.000001886 0.000012996 10 6 0.000165772 -0.000003589 0.000128229 11 1 -0.000002208 -0.000002961 -0.000000883 12 1 0.000018205 0.000001029 0.000013020 13 6 0.000488908 -0.000063933 0.000468467 14 1 0.000051739 -0.000000375 0.000054457 15 6 0.000263034 -0.000070459 0.000273964 16 1 0.000015653 -0.000006982 0.000016804 17 8 -0.001072416 0.000136622 -0.001143423 18 16 -0.001378015 0.000119124 -0.001432516 19 8 -0.000147887 0.000222063 0.000028595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432516 RMS 0.000379337 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 8.18732 # 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 -0.452205 -0.378963 1.844613 2 6 0 0.073197 -1.640646 1.337981 3 6 0 1.227428 0.870985 0.531902 4 1 0 -1.291670 -0.428372 2.539057 5 1 0 -0.409739 -2.556443 1.674908 6 6 0 1.769129 -0.416968 0.021129 7 6 0 1.733358 2.064960 0.180206 8 1 0 1.350068 3.005023 0.547319 9 1 0 2.570328 2.185968 -0.491759 10 6 0 2.807074 -0.481942 -0.829243 11 1 0 3.330296 0.384873 -1.205584 12 1 0 3.201596 -1.411857 -1.212769 13 6 0 1.112744 -1.654271 0.481312 14 1 0 1.508129 -2.589036 0.081080 15 6 0 0.084126 0.796029 1.458736 16 1 0 -0.297098 1.745260 1.837795 17 8 0 -0.967202 -0.728949 -1.658005 18 16 0 -1.570211 0.365091 -1.005496 19 8 0 -2.789941 0.608852 -0.340842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457590 0.000000 3 C 2.471183 2.879288 0.000000 4 H 1.090594 2.185190 3.473162 0.000000 5 H 2.184496 1.088775 3.966616 2.460334 0.000000 6 C 2.874171 2.471370 1.487666 3.963405 3.472723 7 C 3.676914 4.222333 1.343589 4.575115 5.308895 8 H 4.047532 4.882395 2.137614 4.768018 5.941236 9 H 4.601436 4.922051 2.140197 5.561982 6.005474 10 C 4.216990 3.676076 2.485640 5.305470 4.574081 11 H 4.918786 4.602297 2.770779 6.003855 5.562053 12 H 4.874906 4.042962 3.486055 5.935729 4.763454 13 C 2.435994 1.347117 2.528365 3.393870 2.134606 14 H 3.440549 2.130321 3.500540 4.306854 2.493906 15 C 1.348020 2.439690 1.473695 2.135197 3.395542 16 H 2.129889 3.442571 2.189496 2.491108 4.306260 17 O 3.557534 3.299932 3.488823 4.220303 3.841720 18 S 3.150663 3.495090 3.232074 3.642942 4.131177 19 O 3.349179 4.009520 4.119423 3.408000 4.443839 6 7 8 9 10 6 C 0.000000 7 C 2.487277 0.000000 8 H 3.487478 1.079537 0.000000 9 H 2.771326 1.080138 1.799880 0.000000 10 C 1.343385 2.942543 4.022028 2.699572 0.000000 11 H 2.141265 2.700615 3.722789 2.081116 1.080167 12 H 2.136415 4.022979 5.102440 3.723265 1.080501 13 C 1.474289 3.782659 4.665801 4.221239 2.441856 14 H 2.188515 4.660497 5.615679 4.925148 2.637384 15 C 2.525333 2.442292 2.704245 3.452182 3.779219 16 H 3.499256 2.640560 2.442434 3.720641 4.659334 17 O 3.225574 4.298601 4.916883 4.729799 3.872081 18 S 3.580051 3.899873 4.231844 4.552316 4.461967 19 O 4.687051 4.780374 4.865196 5.589504 5.723193 11 12 13 14 15 11 H 0.000000 12 H 1.801347 0.000000 13 C 3.452718 2.700366 0.000000 14 H 3.717517 2.434672 1.091008 0.000000 15 C 4.219629 4.661578 2.831498 3.922293 0.000000 16 H 4.926540 5.613749 3.922310 5.013084 1.090897 17 O 4.462485 4.247760 3.123952 3.551281 3.625593 18 S 4.904630 5.096140 3.672420 4.402691 2.999163 19 O 6.185082 6.382948 4.585697 5.373817 3.396142 16 17 18 19 16 H 0.000000 17 O 4.334901 0.000000 18 S 3.407343 1.409366 0.000000 19 O 3.500307 2.616679 1.410293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574378 0.7770022 0.7590576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527352944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000474 -0.000092 0.000462 Rot= 1.000000 0.000035 -0.000011 -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) = -0.115049714074E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321110 -0.000082818 0.000317616 2 6 0.000429342 -0.000069636 0.000422364 3 6 0.000221626 -0.000044366 0.000227795 4 1 0.000025987 -0.000008061 0.000025492 5 1 0.000045667 -0.000004529 0.000043241 6 6 0.000271335 -0.000037354 0.000246591 7 6 0.000152834 -0.000035822 0.000174714 8 1 0.000009904 -0.000003714 0.000012885 9 1 0.000010839 -0.000001517 0.000012655 10 6 0.000158860 -0.000001751 0.000124709 11 1 -0.000000100 -0.000002298 0.000000917 12 1 0.000016950 0.000001045 0.000012220 13 6 0.000433149 -0.000053648 0.000410156 14 1 0.000044986 -0.000000535 0.000046067 15 6 0.000249411 -0.000062747 0.000260152 16 1 0.000015308 -0.000006305 0.000016586 17 8 -0.000986010 0.000103557 -0.001021263 18 16 -0.001299140 0.000117490 -0.001354165 19 8 -0.000122058 0.000193009 0.000021268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354165 RMS 0.000351205 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 8.49057 # 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 -0.445007 -0.380586 1.851747 2 6 0 0.082693 -1.642169 1.347101 3 6 0 1.232303 0.870004 0.536994 4 1 0 -1.284597 -0.430412 2.545940 5 1 0 -0.398067 -2.558294 1.686284 6 6 0 1.774951 -0.417670 0.026587 7 6 0 1.736837 2.064233 0.184152 8 1 0 1.352828 3.004141 0.550909 9 1 0 2.573277 2.185640 -0.488388 10 6 0 2.810721 -0.481999 -0.826498 11 1 0 3.331224 0.385231 -1.205634 12 1 0 3.206062 -1.411734 -1.209589 13 6 0 1.122010 -1.655419 0.490225 14 1 0 1.519805 -2.590203 0.092483 15 6 0 0.089753 0.794597 1.464647 16 1 0 -0.292954 1.743758 1.842292 17 8 0 -0.983332 -0.727598 -1.674776 18 16 0 -1.580693 0.366037 -1.017063 19 8 0 -2.792804 0.612215 -0.339989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457644 0.000000 3 C 2.471016 2.879043 0.000000 4 H 1.090549 2.185189 3.473000 0.000000 5 H 2.184489 1.088788 3.966383 2.460249 0.000000 6 C 2.874160 2.471213 1.487644 3.963348 3.472588 7 C 3.676745 4.222091 1.343590 4.574970 5.308669 8 H 4.047316 4.882147 2.137584 4.767841 5.940993 9 H 4.601281 4.921804 2.140215 5.561840 6.005247 10 C 4.216994 3.675957 2.485643 5.305433 4.573991 11 H 4.918737 4.602147 2.770781 6.003781 5.561937 12 H 4.874971 4.042920 3.486058 5.935740 4.763447 13 C 2.436079 1.347068 2.528263 3.393871 2.134566 14 H 3.440625 2.130288 3.500469 4.306834 2.493883 15 C 1.347913 2.439610 1.473651 2.135106 3.395434 16 H 2.129800 3.442503 2.189443 2.491083 4.306163 17 O 3.584212 3.332354 3.514725 4.241877 3.871783 18 S 3.174477 3.519803 3.253002 3.662922 4.154323 19 O 3.361773 4.024549 4.127595 3.419115 4.460121 6 7 8 9 10 6 C 0.000000 7 C 2.487191 0.000000 8 H 3.487390 1.079538 0.000000 9 H 2.771236 1.080131 1.799883 0.000000 10 C 1.343396 2.942437 4.021924 2.699444 0.000000 11 H 2.141262 2.700486 3.722659 2.080962 1.080164 12 H 2.136440 4.022870 5.102332 3.723124 1.080491 13 C 1.474217 3.782526 4.665668 4.221089 2.441806 14 H 2.188457 4.660395 5.615579 4.925028 2.637331 15 C 2.525371 2.442238 2.704138 3.452135 3.779247 16 H 3.499255 2.640489 2.442300 3.720565 4.659317 17 O 3.255582 4.318478 4.933274 4.748046 3.895475 18 S 3.600521 3.915711 4.245430 4.565734 4.476606 19 O 4.696746 4.785470 4.868396 5.593972 5.730051 11 12 13 14 15 11 H 0.000000 12 H 1.801323 0.000000 13 C 3.452654 2.700374 0.000000 14 H 3.717466 2.434675 1.090991 0.000000 15 C 4.219611 4.661633 2.831543 3.922341 0.000000 16 H 4.926471 5.613753 3.922323 5.013098 1.090865 17 O 4.480387 4.270299 3.159200 3.585833 3.650282 18 S 4.915573 5.109850 3.696323 4.425330 3.022075 19 O 6.189070 6.390537 4.599694 5.388981 3.405746 16 17 18 19 16 H 0.000000 17 O 4.353618 0.000000 18 S 3.425245 1.409066 0.000000 19 O 3.505994 2.617431 1.410051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3517283 0.7710263 0.7537804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6020231960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000482 -0.000086 0.000470 Rot= 1.000000 0.000029 -0.000011 -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) = -0.116815829876E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305292 -0.000073316 0.000303873 2 6 0.000390622 -0.000060618 0.000382241 3 6 0.000208242 -0.000037734 0.000214265 4 1 0.000025305 -0.000007194 0.000025316 5 1 0.000041258 -0.000003908 0.000038683 6 6 0.000246213 -0.000030660 0.000222937 7 6 0.000148328 -0.000030101 0.000169200 8 1 0.000010289 -0.000003117 0.000013245 9 1 0.000010278 -0.000001173 0.000011992 10 6 0.000150791 0.000000355 0.000120092 11 1 0.000001583 -0.000001638 0.000002332 12 1 0.000015575 0.000001079 0.000011261 13 6 0.000382701 -0.000044547 0.000358547 14 1 0.000038931 -0.000000691 0.000038752 15 6 0.000239881 -0.000055351 0.000251408 16 1 0.000015464 -0.000005533 0.000017057 17 8 -0.000906571 0.000073283 -0.000913410 18 16 -0.001226720 0.000113619 -0.001281480 19 8 -0.000097463 0.000167243 0.000013688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281480 RMS 0.000325872 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 8.79381 # 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 -0.437578 -0.382144 1.859159 2 6 0 0.092033 -1.643591 1.356041 3 6 0 1.237288 0.869103 0.542210 4 1 0 -1.277109 -0.432395 2.553322 5 1 0 -0.386691 -2.560026 1.697296 6 6 0 1.780689 -0.418285 0.031942 7 6 0 1.740481 2.063578 0.188285 8 1 0 1.355916 3.003323 0.554878 9 1 0 2.576279 2.185385 -0.484969 10 6 0 2.814454 -0.481998 -0.823633 11 1 0 3.332526 0.385613 -1.205209 12 1 0 3.210490 -1.411546 -1.206431 13 6 0 1.130878 -1.656447 0.498655 14 1 0 1.530679 -2.591203 0.102910 15 6 0 0.095655 0.793234 1.470889 16 1 0 -0.288339 1.742304 1.847357 17 8 0 -0.999433 -0.726623 -1.691046 18 16 0 -1.591365 0.366984 -1.028992 19 8 0 -2.795524 0.615424 -0.339158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457692 0.000000 3 C 2.470859 2.878812 0.000000 4 H 1.090505 2.185185 3.472846 0.000000 5 H 2.184482 1.088800 3.966164 2.460171 0.000000 6 C 2.874150 2.471067 1.487624 3.963293 3.472463 7 C 3.676590 4.221864 1.343591 4.574837 5.308454 8 H 4.047117 4.881913 2.137552 4.767678 5.940762 9 H 4.601137 4.921569 2.140231 5.561706 6.005030 10 C 4.216996 3.675847 2.485650 5.305392 4.573906 11 H 4.918687 4.602007 2.770787 6.003702 5.561826 12 H 4.875030 4.042880 3.486063 5.935742 4.763439 13 C 2.436160 1.347025 2.528166 3.393872 2.134529 14 H 3.440696 2.130260 3.500397 4.306814 2.493862 15 C 1.347814 2.439533 1.473610 2.135019 3.395330 16 H 2.129716 3.442435 2.189389 2.491057 4.306069 17 O 3.610859 3.364055 3.540719 4.263606 3.900985 18 S 3.199036 3.544661 3.274458 3.683848 4.177472 19 O 3.374559 4.039163 4.135787 3.430736 4.475835 6 7 8 9 10 6 C 0.000000 7 C 2.487107 0.000000 8 H 3.487305 1.079538 0.000000 9 H 2.771147 1.080123 1.799886 0.000000 10 C 1.343405 2.942338 4.021827 2.699324 0.000000 11 H 2.141260 2.700370 3.722539 2.080825 1.080161 12 H 2.136461 4.022766 5.102228 3.722989 1.080481 13 C 1.474151 3.782397 4.665540 4.220944 2.441762 14 H 2.188404 4.660288 5.615473 4.924903 2.637292 15 C 2.525408 2.442192 2.704039 3.452094 3.779275 16 H 3.499251 2.640426 2.442181 3.720497 4.659296 17 O 3.285246 4.338690 4.950185 4.766563 3.918926 18 S 3.621184 3.932097 4.259741 4.579497 4.491568 19 O 4.706166 4.790688 4.871942 5.598420 5.736803 11 12 13 14 15 11 H 0.000000 12 H 1.801299 0.000000 13 C 3.452595 2.700385 0.000000 14 H 3.717427 2.434693 1.090973 0.000000 15 C 4.219596 4.661684 2.831583 3.922381 0.000000 16 H 4.926402 5.613751 3.922332 5.013103 1.090832 17 O 4.498774 4.292717 3.193366 3.618896 3.675189 18 S 4.927078 5.123716 3.720025 4.447385 3.045838 19 O 6.193211 6.397889 4.613021 5.403140 3.415671 16 17 18 19 16 H 0.000000 17 O 4.372819 0.000000 18 S 3.444236 1.408785 0.000000 19 O 3.512361 2.618136 1.409821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461086 0.7651114 0.7484392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1547943071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118444456406E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290495 -0.000064377 0.000291650 2 6 0.000354010 -0.000052166 0.000344595 3 6 0.000196760 -0.000031522 0.000203304 4 1 0.000024656 -0.000006363 0.000025136 5 1 0.000036965 -0.000003426 0.000034357 6 6 0.000223682 -0.000024464 0.000202280 7 6 0.000142854 -0.000024797 0.000162984 8 1 0.000010527 -0.000002571 0.000013444 9 1 0.000009470 -0.000000857 0.000011137 10 6 0.000142140 0.000002584 0.000114957 11 1 0.000002948 -0.000000991 0.000003463 12 1 0.000014153 0.000001126 0.000010233 13 6 0.000336893 -0.000036452 0.000312682 14 1 0.000033463 -0.000000828 0.000032335 15 6 0.000233387 -0.000048252 0.000246319 16 1 0.000015959 -0.000004703 0.000017984 17 8 -0.000834285 0.000045953 -0.000818991 18 16 -0.001160058 0.000107637 -0.001213874 19 8 -0.000074016 0.000144470 0.000006005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213874 RMS 0.000303129 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.09705 # 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 -0.429922 -0.383618 1.866863 2 6 0 0.101160 -1.644899 1.364751 3 6 0 1.242394 0.868292 0.547581 4 1 0 -1.269203 -0.434299 2.561228 5 1 0 -0.375716 -2.561623 1.707847 6 6 0 1.786331 -0.418805 0.037198 7 6 0 1.744264 2.063006 0.192582 8 1 0 1.359315 3.002580 0.559211 9 1 0 2.579260 2.185212 -0.481580 10 6 0 2.818244 -0.481928 -0.820669 11 1 0 3.334184 0.386033 -1.204320 12 1 0 3.214824 -1.411282 -1.203345 13 6 0 1.139310 -1.657348 0.506579 14 1 0 1.540698 -2.592034 0.112326 15 6 0 0.101890 0.791951 1.477545 16 1 0 -0.283133 1.740909 1.853144 17 8 0 -1.015480 -0.726042 -1.706830 18 16 0 -1.602207 0.367905 -1.041273 19 8 0 -2.798073 0.618479 -0.338356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457736 0.000000 3 C 2.470713 2.878595 0.000000 4 H 1.090461 2.185178 3.472699 0.000000 5 H 2.184475 1.088810 3.965956 2.460099 0.000000 6 C 2.874142 2.470932 1.487608 3.963238 3.472345 7 C 3.676448 4.221650 1.343592 4.574713 5.308251 8 H 4.046932 4.881692 2.137520 4.767528 5.940543 9 H 4.601005 4.921348 2.140248 5.561581 6.004824 10 C 4.216998 3.675746 2.485659 5.305348 4.573828 11 H 4.918640 4.601875 2.770797 6.003621 5.561721 12 H 4.875084 4.042845 3.486069 5.935740 4.763433 13 C 2.436237 1.346986 2.528075 3.393872 2.134494 14 H 3.440762 2.130235 3.500326 4.306795 2.493843 15 C 1.347722 2.439459 1.473570 2.134937 3.395232 16 H 2.129636 3.442369 2.189336 2.491033 4.305980 17 O 3.637502 3.394966 3.566829 4.285535 3.929208 18 S 3.224329 3.569564 3.296452 3.705731 4.200485 19 O 3.387526 4.053271 4.143991 3.442873 4.490859 6 7 8 9 10 6 C 0.000000 7 C 2.487026 0.000000 8 H 3.487222 1.079538 0.000000 9 H 2.771059 1.080114 1.799889 0.000000 10 C 1.343415 2.942243 4.021733 2.699209 0.000000 11 H 2.141256 2.700262 3.722427 2.080699 1.080156 12 H 2.136480 4.022665 5.102126 3.722856 1.080471 13 C 1.474090 3.782274 4.665415 4.220803 2.441724 14 H 2.188356 4.660180 5.615364 4.924775 2.637262 15 C 2.525445 2.442151 2.703949 3.452058 3.779303 16 H 3.499244 2.640370 2.442072 3.720435 4.659273 17 O 3.314540 4.359213 4.967617 4.785268 3.942374 18 S 3.642006 3.949003 4.274772 4.593530 4.506802 19 O 4.715269 4.795974 4.875801 5.602755 5.743390 11 12 13 14 15 11 H 0.000000 12 H 1.801274 0.000000 13 C 3.452542 2.700397 0.000000 14 H 3.717395 2.434720 1.090956 0.000000 15 C 4.219584 4.661734 2.831622 3.922415 0.000000 16 H 4.926333 5.613746 3.922338 5.013103 1.090798 17 O 4.517610 4.314919 3.226396 3.650383 3.700414 18 S 4.939116 5.137661 3.743449 4.468767 3.070538 19 O 6.197458 6.404925 4.625612 5.416220 3.425985 16 17 18 19 16 H 0.000000 17 O 4.392676 0.000000 18 S 3.464498 1.408522 0.000000 19 O 3.519580 2.618796 1.409601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3405651 0.7592622 0.7430542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7113446459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -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) = -0.119950676723E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276899 -0.000056064 0.000280948 2 6 0.000319803 -0.000044266 0.000309783 3 6 0.000186717 -0.000025713 0.000194289 4 1 0.000024082 -0.000005583 0.000024977 5 1 0.000032867 -0.000003044 0.000030327 6 6 0.000203313 -0.000018732 0.000184124 7 6 0.000136860 -0.000019886 0.000156487 8 1 0.000010669 -0.000002080 0.000013531 9 1 0.000008489 -0.000000568 0.000010204 10 6 0.000133347 0.000004838 0.000109703 11 1 0.000004075 -0.000000374 0.000004391 12 1 0.000012737 0.000001188 0.000009204 13 6 0.000295182 -0.000029217 0.000271775 14 1 0.000028487 -0.000000917 0.000026681 15 6 0.000229029 -0.000041482 0.000243702 16 1 0.000016676 -0.000003870 0.000019164 17 8 -0.000769102 0.000021629 -0.000736923 18 16 -0.001098416 0.000099720 -0.001150735 19 8 -0.000051713 0.000124422 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150735 RMS 0.000282741 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.40029 # 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 -0.422042 -0.384992 1.874874 2 6 0 0.110018 -1.646078 1.373191 3 6 0 1.247628 0.867579 0.553127 4 1 0 -1.260870 -0.436105 2.569686 5 1 0 -0.365227 -2.563069 1.717860 6 6 0 1.791860 -0.419223 0.042356 7 6 0 1.748161 2.062526 0.197023 8 1 0 1.363012 3.001923 0.563896 9 1 0 2.582158 2.185131 -0.478287 10 6 0 2.822065 -0.481780 -0.817617 11 1 0 3.336185 0.386500 -1.202969 12 1 0 3.219016 -1.410934 -1.200366 13 6 0 1.147263 -1.658115 0.513972 14 1 0 1.549800 -2.592695 0.120690 15 6 0 0.108498 0.790761 1.484677 16 1 0 -0.277240 1.739587 1.859777 17 8 0 -1.031453 -0.725871 -1.722153 18 16 0 -1.613196 0.368771 -1.053886 19 8 0 -2.800418 0.621382 -0.337594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457777 0.000000 3 C 2.470576 2.878391 0.000000 4 H 1.090416 2.185170 3.472559 0.000000 5 H 2.184468 1.088819 3.965760 2.460032 0.000000 6 C 2.874136 2.470807 1.487594 3.963186 3.472235 7 C 3.676318 4.221449 1.343593 4.574599 5.308059 8 H 4.046761 4.881482 2.137488 4.767388 5.940335 9 H 4.600883 4.921139 2.140264 5.561465 6.004627 10 C 4.217002 3.675653 2.485671 5.305305 4.573755 11 H 4.918597 4.601753 2.770809 6.003543 5.561624 12 H 4.875137 4.042815 3.486076 5.935736 4.763429 13 C 2.436312 1.346952 2.527990 3.393873 2.134459 14 H 3.440825 2.130214 3.500258 4.306777 2.493825 15 C 1.347636 2.439389 1.473534 2.134857 3.395139 16 H 2.129561 3.442305 2.189282 2.491011 4.305895 17 O 3.664176 3.425040 3.593076 4.307723 3.956368 18 S 3.250329 3.594411 3.318977 3.728570 4.223232 19 O 3.400658 4.066793 4.152188 3.455541 4.505083 6 7 8 9 10 6 C 0.000000 7 C 2.486948 0.000000 8 H 3.487142 1.079538 0.000000 9 H 2.770974 1.080105 1.799892 0.000000 10 C 1.343423 2.942152 4.021641 2.699095 0.000000 11 H 2.141253 2.700160 3.722319 2.080575 1.080151 12 H 2.136497 4.022565 5.102026 3.722723 1.080460 13 C 1.474035 3.782156 4.665296 4.220668 2.441690 14 H 2.188312 4.660071 5.615253 4.924648 2.637240 15 C 2.525482 2.442117 2.703864 3.452027 3.779333 16 H 3.499237 2.640321 2.441972 3.720378 4.659249 17 O 3.343445 4.380029 4.985573 4.804094 3.965774 18 S 3.662934 3.966396 4.290515 4.607762 4.522255 19 O 4.724007 4.801279 4.879939 5.606891 5.749756 11 12 13 14 15 11 H 0.000000 12 H 1.801251 0.000000 13 C 3.452494 2.700410 0.000000 14 H 3.717371 2.434754 1.090939 0.000000 15 C 4.219577 4.661785 2.831659 3.922447 0.000000 16 H 4.926267 5.613739 3.922343 5.013099 1.090763 17 O 4.536870 4.336826 3.258242 3.680213 3.726047 18 S 4.951657 5.151609 3.766508 4.489371 3.096225 19 O 6.201769 6.411573 4.637398 5.428141 3.436736 16 17 18 19 16 H 0.000000 17 O 4.413337 0.000000 18 S 3.486165 1.408278 0.000000 19 O 3.527783 2.619414 1.409391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3350869 0.7534848 0.7376456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2720517662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000491 -0.000060 0.000486 Rot= 1.000000 0.000010 -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) = -0.121348270954E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264530 -0.000048416 0.000271578 2 6 0.000288124 -0.000036876 0.000277916 3 6 0.000177738 -0.000020305 0.000186709 4 1 0.000023608 -0.000004870 0.000024832 5 1 0.000029019 -0.000002718 0.000026628 6 6 0.000184776 -0.000013440 0.000168067 7 6 0.000130659 -0.000015352 0.000149991 8 1 0.000010753 -0.000001647 0.000013534 9 1 0.000007395 -0.000000309 0.000009281 10 6 0.000124735 0.000007050 0.000104593 11 1 0.000005015 0.000000194 0.000005170 12 1 0.000011366 0.000001273 0.000008222 13 6 0.000257149 -0.000022721 0.000235222 14 1 0.000023933 -0.000000923 0.000021698 15 6 0.000226062 -0.000035087 0.000242574 16 1 0.000017529 -0.000003100 0.000020432 17 8 -0.000710771 0.000000295 -0.000665991 18 16 -0.001041096 0.000090111 -0.001091316 19 8 -0.000030524 0.000106843 -0.000009141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091316 RMS 0.000264442 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 9.70352 # 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 -0.413944 -0.386251 1.883201 2 6 0 0.118564 -1.647117 1.381328 3 6 0 1.252987 0.866974 0.558859 4 1 0 -1.252103 -0.437797 2.578718 5 1 0 -0.355298 -2.564353 1.727276 6 6 0 1.797258 -0.419531 0.047411 7 6 0 1.752151 2.062149 0.201592 8 1 0 1.366993 3.001363 0.568923 9 1 0 2.584925 2.185151 -0.475140 10 6 0 2.825895 -0.481546 -0.814487 11 1 0 3.338524 0.387025 -1.201155 12 1 0 3.223029 -1.410493 -1.197519 13 6 0 1.154697 -1.658740 0.520810 14 1 0 1.557931 -2.593183 0.127964 15 6 0 0.115507 0.789677 1.492328 16 1 0 -0.270589 1.738350 1.867344 17 8 0 -1.047339 -0.726117 -1.737050 18 16 0 -1.624301 0.369552 -1.066802 19 8 0 -2.802529 0.624136 -0.336880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457815 0.000000 3 C 2.470448 2.878199 0.000000 4 H 1.090373 2.185161 3.472425 0.000000 5 H 2.184462 1.088828 3.965575 2.459970 0.000000 6 C 2.874134 2.470692 1.487583 3.963137 3.472133 7 C 3.676199 4.221261 1.343595 4.574495 5.307878 8 H 4.046603 4.881285 2.137455 4.767259 5.940139 9 H 4.600771 4.920944 2.140280 5.561357 6.004442 10 C 4.217008 3.675568 2.485684 5.305264 4.573689 11 H 4.918558 4.601640 2.770823 6.003468 5.561533 12 H 4.875190 4.042789 3.486084 5.935732 4.763428 13 C 2.436384 1.346921 2.527912 3.393873 2.134427 14 H 3.440885 2.130197 3.500193 4.306759 2.493807 15 C 1.347556 2.439323 1.473500 2.134782 3.395051 16 H 2.129491 3.442244 2.189227 2.490991 4.305815 17 O 3.690923 3.454251 3.619480 4.330233 3.982409 18 S 3.276998 3.619098 3.342004 3.752354 4.245590 19 O 3.413939 4.079658 4.160352 3.468751 4.518422 6 7 8 9 10 6 C 0.000000 7 C 2.486874 0.000000 8 H 3.487064 1.079538 0.000000 9 H 2.770892 1.080096 1.799896 0.000000 10 C 1.343432 2.942062 4.021551 2.698980 0.000000 11 H 2.141249 2.700059 3.722213 2.080448 1.080146 12 H 2.136511 4.022466 5.101927 3.722588 1.080449 13 C 1.473985 3.782045 4.665184 4.220541 2.441661 14 H 2.188271 4.659963 5.615144 4.924523 2.637225 15 C 2.525521 2.442087 2.703784 3.452000 3.779366 16 H 3.499228 2.640276 2.441879 3.720326 4.659225 17 O 3.371948 4.401125 5.004060 4.822991 3.989095 18 S 3.683909 3.984236 4.306955 4.622126 4.537871 19 O 4.732332 4.806552 4.884322 5.610753 5.755849 11 12 13 14 15 11 H 0.000000 12 H 1.801228 0.000000 13 C 3.452451 2.700422 0.000000 14 H 3.717352 2.434792 1.090921 0.000000 15 C 4.219575 4.661836 2.831697 3.922476 0.000000 16 H 4.926202 5.613730 3.922348 5.013094 1.090728 17 O 4.556540 4.358383 3.288872 3.708321 3.752163 18 S 4.964674 5.165486 3.789104 4.509086 3.122913 19 O 6.206104 6.417769 4.648310 5.438826 3.447948 16 17 18 19 16 H 0.000000 17 O 4.434929 0.000000 18 S 3.509324 1.408051 0.000000 19 O 3.537061 2.619991 1.409191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296665 0.7477862 0.7322331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8373564979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000491 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122649538469E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253282 -0.000041457 0.000263218 2 6 0.000258977 -0.000029940 0.000248957 3 6 0.000169526 -0.000015297 0.000180139 4 1 0.000023235 -0.000004235 0.000024670 5 1 0.000025451 -0.000002403 0.000023265 6 6 0.000167827 -0.000008587 0.000153792 7 6 0.000124469 -0.000011185 0.000143664 8 1 0.000010801 -0.000001275 0.000013469 9 1 0.000006228 -0.000000082 0.000008433 10 6 0.000116512 0.000009173 0.000099763 11 1 0.000005804 0.000000691 0.000005844 12 1 0.000010066 0.000001388 0.000007315 13 6 0.000222477 -0.000016869 0.000202534 14 1 0.000019747 -0.000000803 0.000017321 15 6 0.000223853 -0.000029121 0.000242116 16 1 0.000018450 -0.000002453 0.000021651 17 8 -0.000658881 -0.000018133 -0.000604919 18 16 -0.000987282 0.000079074 -0.001034809 19 8 -0.000010543 0.000091515 -0.000016423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034809 RMS 0.000247943 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.00676 # 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 -0.405633 -0.387384 1.891847 2 6 0 0.126759 -1.648006 1.389137 3 6 0 1.258468 0.866484 0.564780 4 1 0 -1.242900 -0.439359 2.588340 5 1 0 -0.345984 -2.565463 1.736052 6 6 0 1.802507 -0.419722 0.052361 7 6 0 1.756216 2.061881 0.206275 8 1 0 1.371246 3.000907 0.574282 9 1 0 2.587523 2.185277 -0.472170 10 6 0 2.829719 -0.481221 -0.811284 11 1 0 3.341194 0.387612 -1.198873 12 1 0 3.226834 -1.409955 -1.194821 13 6 0 1.161576 -1.659218 0.527074 14 1 0 1.565041 -2.593496 0.134120 15 6 0 0.122931 0.788708 1.500523 16 1 0 -0.263138 1.737210 1.875899 17 8 0 -1.063134 -0.726779 -1.751563 18 16 0 -1.635488 0.370218 -1.079978 19 8 0 -2.804378 0.626747 -0.336220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457850 0.000000 3 C 2.470329 2.878018 0.000000 4 H 1.090330 2.185150 3.472299 0.000000 5 H 2.184458 1.088836 3.965401 2.459913 0.000000 6 C 2.874133 2.470584 1.487575 3.963090 3.472036 7 C 3.676091 4.221084 1.343597 4.574399 5.307708 8 H 4.046455 4.881100 2.137422 4.767139 5.939955 9 H 4.600668 4.920761 2.140297 5.561257 6.004269 10 C 4.217017 3.675491 2.485698 5.305226 4.573629 11 H 4.918525 4.601536 2.770838 6.003398 5.561450 12 H 4.875243 4.042768 3.486092 5.935730 4.763428 13 C 2.436454 1.346894 2.527841 3.393873 2.134395 14 H 3.440944 2.130182 3.500131 4.306743 2.493790 15 C 1.347482 2.439261 1.473468 2.134710 3.394969 16 H 2.129427 3.442186 2.189173 2.490975 4.305742 17 O 3.717786 3.482599 3.646062 4.353123 4.007308 18 S 3.304277 3.643524 3.365485 3.777049 4.267442 19 O 3.427349 4.091811 4.168452 3.482506 4.530807 6 7 8 9 10 6 C 0.000000 7 C 2.486802 0.000000 8 H 3.486989 1.079538 0.000000 9 H 2.770813 1.080086 1.799901 0.000000 10 C 1.343439 2.941973 4.021462 2.698864 0.000000 11 H 2.141246 2.699959 3.722108 2.080317 1.080140 12 H 2.136523 4.022367 5.101827 3.722451 1.080439 13 C 1.473939 3.781941 4.665078 4.220421 2.441636 14 H 2.188234 4.659859 5.615038 4.924402 2.637216 15 C 2.525560 2.442061 2.703708 3.451976 3.779401 16 H 3.499219 2.640235 2.441792 3.720277 4.659201 17 O 3.400048 4.422497 5.023087 4.841922 4.012322 18 S 3.704863 4.002477 4.324067 4.636560 4.553594 19 O 4.740199 4.811748 4.888915 5.614276 5.761626 11 12 13 14 15 11 H 0.000000 12 H 1.801206 0.000000 13 C 3.452411 2.700435 0.000000 14 H 3.717338 2.434833 1.090905 0.000000 15 C 4.219578 4.661889 2.831735 3.922505 0.000000 16 H 4.926139 5.613722 3.922353 5.013088 1.090694 17 O 4.576619 4.379557 3.318277 3.734666 3.778824 18 S 4.978132 5.179226 3.811140 4.527805 3.150580 19 O 6.210428 6.423463 4.658294 5.448211 3.459623 16 17 18 19 16 H 0.000000 17 O 4.457546 0.000000 18 S 3.534009 1.407841 0.000000 19 O 3.547464 2.620526 1.409002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3243006 0.7421737 0.7268348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4077257317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -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) = -0.123865144178E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242956 -0.000035212 0.000255459 2 6 0.000232256 -0.000023395 0.000222738 3 6 0.000161844 -0.000010692 0.000174236 4 1 0.000022955 -0.000003687 0.000024448 5 1 0.000022177 -0.000002063 0.000020230 6 6 0.000152281 -0.000004174 0.000141026 7 6 0.000118417 -0.000007371 0.000137586 8 1 0.000010827 -0.000000968 0.000013342 9 1 0.000005023 0.000000114 0.000007707 10 6 0.000108805 0.000011173 0.000095272 11 1 0.000006457 0.000001096 0.000006441 12 1 0.000008852 0.000001540 0.000006499 13 6 0.000190927 -0.000011577 0.000173325 14 1 0.000015892 -0.000000520 0.000013509 15 6 0.000221876 -0.000023627 0.000241639 16 1 0.000019386 -0.000001977 0.000022711 17 8 -0.000612913 -0.000033782 -0.000552416 18 16 -0.000936146 0.000066888 -0.000980329 19 8 0.000008129 0.000078233 -0.000023422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980329 RMS 0.000232937 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 56 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.30999 # 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 -0.397123 -0.388381 1.900808 2 6 0 0.134575 -1.648737 1.396601 3 6 0 1.264061 0.866114 0.570889 4 1 0 -1.233265 -0.440781 2.598552 5 1 0 -0.337324 -2.566391 1.744164 6 6 0 1.807594 -0.419792 0.057200 7 6 0 1.760339 2.061727 0.211063 8 1 0 1.375759 3.000563 0.579963 9 1 0 2.589927 2.185517 -0.469397 10 6 0 2.833526 -0.480799 -0.808012 11 1 0 3.344192 0.388267 -1.196125 12 1 0 3.230417 -1.409316 -1.192275 13 6 0 1.167875 -1.659542 0.532753 14 1 0 1.571100 -2.593632 0.139146 15 6 0 0.130769 0.787861 1.509264 16 1 0 -0.254868 1.736175 1.885460 17 8 0 -1.078845 -0.727851 -1.765742 18 16 0 -1.646719 0.370740 -1.093364 19 8 0 -2.805939 0.629227 -0.335622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457883 0.000000 3 C 2.470218 2.877849 0.000000 4 H 1.090287 2.185138 3.472179 0.000000 5 H 2.184454 1.088843 3.965237 2.459859 0.000000 6 C 2.874135 2.470484 1.487568 3.963046 3.471946 7 C 3.675991 4.220918 1.343598 4.574310 5.307548 8 H 4.046318 4.880924 2.137389 4.767028 5.939781 9 H 4.600575 4.920589 2.140313 5.561164 6.004105 10 C 4.217029 3.675422 2.485712 5.305192 4.573575 11 H 4.918497 4.601440 2.770852 6.003333 5.561373 12 H 4.875297 4.042751 3.486100 5.935730 4.763431 13 C 2.436523 1.346870 2.527775 3.393873 2.134365 14 H 3.441000 2.130169 3.500074 4.306728 2.493774 15 C 1.347413 2.439204 1.473439 2.134642 3.394893 16 H 2.129368 3.442132 2.189120 2.490963 4.305675 17 O 3.744806 3.510104 3.672843 4.376450 4.031069 18 S 3.332090 3.667590 3.389362 3.802598 4.288685 19 O 3.440863 4.103211 4.176455 3.496798 4.542196 6 7 8 9 10 6 C 0.000000 7 C 2.486733 0.000000 8 H 3.486917 1.079538 0.000000 9 H 2.770737 1.080077 1.799906 0.000000 10 C 1.343447 2.941885 4.021373 2.698748 0.000000 11 H 2.141242 2.699859 3.722003 2.080182 1.080134 12 H 2.136533 4.022267 5.101728 3.722312 1.080428 13 C 1.473897 3.781844 4.664979 4.220310 2.441614 14 H 2.188201 4.659758 5.614935 4.924286 2.637212 15 C 2.525600 2.442040 2.703637 3.451956 3.779439 16 H 3.499210 2.640198 2.441709 3.720230 4.659177 17 O 3.427761 4.444150 5.042667 4.860876 4.035459 18 S 3.725723 4.021071 4.341816 4.651013 4.569369 19 O 4.747571 4.816826 4.893683 5.617411 5.767051 11 12 13 14 15 11 H 0.000000 12 H 1.801185 0.000000 13 C 3.452376 2.700447 0.000000 14 H 3.717328 2.434876 1.090889 0.000000 15 C 4.219584 4.661944 2.831774 3.922533 0.000000 16 H 4.926078 5.613713 3.922360 5.013082 1.090659 17 O 4.597113 4.400341 3.346472 3.759248 3.806076 18 S 4.992000 5.192768 3.832524 4.545431 3.179171 19 O 6.214712 6.428617 4.667305 5.456253 3.471747 16 17 18 19 16 H 0.000000 17 O 4.481254 0.000000 18 S 3.560204 1.407648 0.000000 19 O 3.559003 2.621022 1.408823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3189902 0.7366548 0.7214660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9836069441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000486 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -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) = -0.125004022852E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233288 -0.000029681 0.000247868 2 6 0.000207807 -0.000017196 0.000199021 3 6 0.000154502 -0.000006490 0.000168697 4 1 0.000022740 -0.000003231 0.000024118 5 1 0.000019194 -0.000001670 0.000017502 6 6 0.000138003 -0.000000205 0.000129545 7 6 0.000112579 -0.000003898 0.000131781 8 1 0.000010837 -0.000000726 0.000013155 9 1 0.000003810 0.000000283 0.000007125 10 6 0.000101668 0.000013028 0.000091114 11 1 0.000006980 0.000001392 0.000006977 12 1 0.000007737 0.000001730 0.000005782 13 6 0.000162316 -0.000006778 0.000147278 14 1 0.000012343 -0.000000050 0.000010228 15 6 0.000219690 -0.000018638 0.000240589 16 1 0.000020286 -0.000001705 0.000023529 17 8 -0.000572281 -0.000046816 -0.000507233 18 16 -0.000886859 0.000053843 -0.000926974 19 8 0.000025361 0.000066807 -0.000030102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926974 RMS 0.000219118 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.61322 # 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 -0.388428 -0.389237 1.910067 2 6 0 0.141995 -1.649304 1.403709 3 6 0 1.269755 0.865869 0.577175 4 1 0 -1.223213 -0.442057 2.609336 5 1 0 -0.329340 -2.567132 1.751602 6 6 0 1.812507 -0.419736 0.061924 7 6 0 1.764510 2.061693 0.215948 8 1 0 1.380518 3.000335 0.585953 9 1 0 2.592127 2.185873 -0.466823 10 6 0 2.837308 -0.480279 -0.804670 11 1 0 3.347514 0.388993 -1.192911 12 1 0 3.233771 -1.408575 -1.189881 13 6 0 1.173580 -1.659710 0.537843 14 1 0 1.576097 -2.593586 0.143050 15 6 0 0.139010 0.787140 1.518536 16 1 0 -0.245785 1.735249 1.896012 17 8 0 -1.094493 -0.729322 -1.779645 18 16 0 -1.657954 0.371091 -1.106905 19 8 0 -2.807194 0.631589 -0.335093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457915 0.000000 3 C 2.470114 2.877689 0.000000 4 H 1.090245 2.185126 3.472066 0.000000 5 H 2.184452 1.088850 3.965083 2.459809 0.000000 6 C 2.874139 2.470391 1.487564 3.963005 3.471862 7 C 3.675900 4.220761 1.343600 4.574228 5.307397 8 H 4.046189 4.880758 2.137356 4.766923 5.939616 9 H 4.600489 4.920428 2.140329 5.561078 6.003951 10 C 4.217044 3.675359 2.485726 5.305161 4.573526 11 H 4.918473 4.601352 2.770866 6.003272 5.561302 12 H 4.875352 4.042739 3.486107 5.935732 4.763437 13 C 2.436590 1.346848 2.527716 3.393874 2.134337 14 H 3.441056 2.130159 3.500021 4.306714 2.493758 15 C 1.347350 2.439150 1.473412 2.134578 3.394822 16 H 2.129316 3.442082 2.189066 2.490956 4.305615 17 O 3.772024 3.536808 3.699852 4.400255 4.053728 18 S 3.360345 3.691205 3.413563 3.828924 4.309226 19 O 3.454455 4.113832 4.184332 3.511606 4.552568 6 7 8 9 10 6 C 0.000000 7 C 2.486668 0.000000 8 H 3.486848 1.079539 0.000000 9 H 2.770664 1.080067 1.799912 0.000000 10 C 1.343454 2.941798 4.021287 2.698633 0.000000 11 H 2.141238 2.699761 3.721900 2.080046 1.080127 12 H 2.136541 4.022168 5.101629 3.722173 1.080418 13 C 1.473859 3.781753 4.664886 4.220206 2.441595 14 H 2.188171 4.659661 5.614835 4.924174 2.637213 15 C 2.525641 2.442022 2.703568 3.451939 3.779477 16 H 3.499201 2.640164 2.441630 3.720187 4.659153 17 O 3.455122 4.466100 5.062813 4.879859 4.058528 18 S 3.746421 4.039967 4.360161 4.665440 4.585145 19 O 4.754424 4.821755 4.898593 5.620126 5.772101 11 12 13 14 15 11 H 0.000000 12 H 1.801165 0.000000 13 C 3.452344 2.700460 0.000000 14 H 3.717323 2.434921 1.090874 0.000000 15 C 4.219593 4.661999 2.831814 3.922562 0.000000 16 H 4.926017 5.613704 3.922367 5.013077 1.090626 17 O 4.618042 4.420755 3.373504 3.782101 3.833951 18 S 5.006240 5.206061 3.853172 4.561884 3.208600 19 O 6.218934 6.433210 4.675322 5.462931 3.484287 16 17 18 19 16 H 0.000000 17 O 4.506092 0.000000 18 S 3.587848 1.407472 0.000000 19 O 3.571653 2.621479 1.408653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3137402 0.7312353 0.7161392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5653822401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -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) = -0.126073367609E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223994 -0.000024854 0.000240035 2 6 0.000185434 -0.000011312 0.000177536 3 6 0.000147347 -0.000002695 0.000163278 4 1 0.000022555 -0.000002867 0.000023638 5 1 0.000016494 -0.000001211 0.000015054 6 6 0.000124885 0.000003322 0.000119157 7 6 0.000106991 -0.000000750 0.000126234 8 1 0.000010829 -0.000000548 0.000012907 9 1 0.000002619 0.000000426 0.000006695 10 6 0.000095106 0.000014718 0.000087246 11 1 0.000007374 0.000001570 0.000007457 12 1 0.000006727 0.000001955 0.000005166 13 6 0.000136497 -0.000002412 0.000124120 14 1 0.000009087 0.000000615 0.000007447 15 6 0.000216939 -0.000014166 0.000238527 16 1 0.000021108 -0.000001645 0.000024047 17 8 -0.000536366 -0.000057440 -0.000468205 18 16 -0.000838612 0.000040237 -0.000873907 19 8 0.000040991 0.000057055 -0.000036431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873907 RMS 0.000206194 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 58 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 10.91645 # 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 -0.379567 -0.389949 1.919601 2 6 0 0.149008 -1.649703 1.410456 3 6 0 1.275539 0.865751 0.583628 4 1 0 -1.212768 -0.443186 2.620662 5 1 0 -0.322040 -2.567681 1.758366 6 6 0 1.817244 -0.419554 0.066534 7 6 0 1.768723 2.061780 0.220926 8 1 0 1.385511 3.000225 0.592242 9 1 0 2.594123 2.186350 -0.464436 10 6 0 2.841065 -0.479659 -0.801258 11 1 0 3.351157 0.389790 -1.189236 12 1 0 3.236901 -1.407728 -1.187627 13 6 0 1.178691 -1.659717 0.542354 14 1 0 1.580040 -2.593357 0.145856 15 6 0 0.147633 0.786548 1.528309 16 1 0 -0.235915 1.734434 1.907515 17 8 0 -1.110110 -0.731175 -1.793336 18 16 0 -1.669154 0.371248 -1.120536 19 8 0 -2.808130 0.633850 -0.334641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457944 0.000000 3 C 2.470017 2.877539 0.000000 4 H 1.090204 2.185113 3.471959 0.000000 5 H 2.184450 1.088858 3.964937 2.459762 0.000000 6 C 2.874145 2.470304 1.487561 3.962966 3.471783 7 C 3.675816 4.220612 1.343602 4.574153 5.307252 8 H 4.046068 4.880599 2.137323 4.766825 5.939458 9 H 4.600411 4.920275 2.140346 5.560998 6.003804 10 C 4.217059 3.675302 2.485740 5.305131 4.573482 11 H 4.918451 4.601270 2.770879 6.003214 5.561238 12 H 4.875406 4.042730 3.486114 5.935736 4.763447 13 C 2.436655 1.346829 2.527661 3.393875 2.134309 14 H 3.441110 2.130152 3.499971 4.306701 2.493743 15 C 1.347291 2.439100 1.473387 2.134519 3.394756 16 H 2.129269 3.442037 2.189014 2.490954 4.305561 17 O 3.799478 3.562773 3.727124 4.424574 4.075340 18 S 3.388936 3.714280 3.438012 3.855924 4.328983 19 O 3.468096 4.123668 4.192058 3.526897 4.561920 6 7 8 9 10 6 C 0.000000 7 C 2.486606 0.000000 8 H 3.486782 1.079540 0.000000 9 H 2.770596 1.080058 1.799918 0.000000 10 C 1.343460 2.941715 4.021202 2.698523 0.000000 11 H 2.141234 2.699667 3.721800 2.079918 1.080121 12 H 2.136548 4.022072 5.101533 3.722038 1.080408 13 C 1.473824 3.781665 4.664796 4.220107 2.441581 14 H 2.188145 4.659564 5.614736 4.924065 2.637220 15 C 2.525681 2.442007 2.703504 3.451926 3.779515 16 H 3.499191 2.640135 2.441556 3.720147 4.659127 17 O 3.482187 4.488377 5.083548 4.898905 4.081576 18 S 3.766892 4.059115 4.379054 4.679807 4.600875 19 O 4.760744 4.826512 4.903618 5.622405 5.776766 11 12 13 14 15 11 H 0.000000 12 H 1.801147 0.000000 13 C 3.452316 2.700474 0.000000 14 H 3.717323 2.434971 1.090860 0.000000 15 C 4.219601 4.662053 2.831854 3.922591 0.000000 16 H 4.925953 5.613693 3.922376 5.013074 1.090594 17 O 4.639440 4.440847 3.399448 3.803301 3.862477 18 S 5.020815 5.219065 3.873014 4.577105 3.238760 19 O 6.223078 6.437237 4.682340 5.468251 3.497203 16 17 18 19 16 H 0.000000 17 O 4.532080 0.000000 18 S 3.616842 1.407312 0.000000 19 O 3.585364 2.621899 1.408494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085591 0.7259193 0.7108636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1533322152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000477 -0.000002 0.000501 Rot= 1.000000 -0.000022 -0.000022 -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) = -0.127078719459E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.67D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214801 -0.000020703 0.000231616 2 6 0.000164940 -0.000005731 0.000157999 3 6 0.000140270 0.000000692 0.000157778 4 1 0.000022368 -0.000002590 0.000022978 5 1 0.000014059 -0.000000681 0.000012860 6 6 0.000112839 0.000006415 0.000109686 7 6 0.000101663 0.000002090 0.000120910 8 1 0.000010798 -0.000000427 0.000012598 9 1 0.000001483 0.000000548 0.000006413 10 6 0.000089099 0.000016231 0.000083619 11 1 0.000007641 0.000001623 0.000007886 12 1 0.000005823 0.000002211 0.000004644 13 6 0.000113332 0.000001563 0.000103603 14 1 0.000006123 0.000001465 0.000005137 15 6 0.000213340 -0.000010207 0.000235132 16 1 0.000021809 -0.000001788 0.000024234 17 8 -0.000504576 -0.000065820 -0.000434242 18 16 -0.000790696 0.000026313 -0.000820457 19 8 0.000054882 0.000048796 -0.000042396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820457 RMS 0.000193907 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 11.21967 # 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 -0.370563 -0.390516 1.929376 2 6 0 0.155612 -1.649933 1.416839 3 6 0 1.281405 0.865762 0.590232 4 1 0 -1.201959 -0.444168 2.632482 5 1 0 -0.315422 -2.568035 1.764465 6 6 0 1.821805 -0.419242 0.071031 7 6 0 1.772974 2.061991 0.225998 8 1 0 1.390729 3.000236 0.598818 9 1 0 2.595928 2.186949 -0.462214 10 6 0 2.844800 -0.478936 -0.797771 11 1 0 3.355116 0.390659 -1.185107 12 1 0 3.239820 -1.406776 -1.185499 13 6 0 1.183215 -1.659559 0.546299 14 1 0 1.582955 -2.592940 0.147606 15 6 0 0.156611 0.786082 1.538542 16 1 0 -0.225297 1.733730 1.919909 17 8 0 -1.125745 -0.733396 -1.806882 18 16 0 -1.680278 0.371186 -1.134193 19 8 0 -2.808740 0.636029 -0.334276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457973 0.000000 3 C 2.469927 2.877396 0.000000 4 H 1.090163 2.185099 3.471858 0.000000 5 H 2.184450 1.088865 3.964800 2.459718 0.000000 6 C 2.874152 2.470223 1.487560 3.962928 3.471709 7 C 3.675737 4.220468 1.343604 4.574082 5.307110 8 H 4.045953 4.880445 2.137290 4.766733 5.939303 9 H 4.600337 4.920127 2.140362 5.560924 6.003660 10 C 4.217073 3.675250 2.485753 5.305102 4.573443 11 H 4.918427 4.601192 2.770890 6.003154 5.561177 12 H 4.875459 4.042726 3.486121 5.935739 4.763460 13 C 2.436719 1.346811 2.527611 3.393876 2.134284 14 H 3.441163 2.130146 3.499923 4.306690 2.493729 15 C 1.347237 2.439054 1.473365 2.134463 3.394695 16 H 2.129228 3.441997 2.188963 2.490957 4.305515 17 O 3.827204 3.588076 3.754708 4.449428 4.095979 18 S 3.417748 3.736734 3.462631 3.883482 4.347881 19 O 3.481756 4.132724 4.199617 3.542630 4.570271 6 7 8 9 10 6 C 0.000000 7 C 2.486547 0.000000 8 H 3.486720 1.079541 0.000000 9 H 2.770532 1.080048 1.799925 0.000000 10 C 1.343466 2.941637 4.021122 2.698422 0.000000 11 H 2.141230 2.699582 3.721706 2.079807 1.080115 12 H 2.136553 4.021978 5.101439 3.721908 1.080398 13 C 1.473793 3.781580 4.664709 4.220010 2.441569 14 H 2.188121 4.659467 5.614638 4.923955 2.637233 15 C 2.525721 2.441996 2.703443 3.451916 3.779549 16 H 3.499180 2.640109 2.441487 3.720111 4.659095 17 O 3.509031 4.511027 5.104903 4.918068 4.104666 18 S 3.787073 4.078467 4.398444 4.694091 4.616516 19 O 4.766530 4.831085 4.908735 5.624247 5.781046 11 12 13 14 15 11 H 0.000000 12 H 1.801130 0.000000 13 C 3.452292 2.700491 0.000000 14 H 3.717330 2.435027 1.090847 0.000000 15 C 4.219605 4.662103 2.831894 3.922620 0.000000 16 H 4.925883 5.613677 3.922387 5.013073 1.090564 17 O 4.661354 4.460685 3.424403 3.822955 3.891672 18 S 5.035689 5.231744 3.891988 4.591050 3.269528 19 O 6.227137 6.440707 4.688373 5.472242 3.510452 16 17 18 19 16 H 0.000000 17 O 4.559219 0.000000 18 S 3.647058 1.407167 0.000000 19 O 3.600066 2.622282 1.408344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034579 0.7207088 0.7056458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7476201756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000027 -0.000023 -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) = -0.128024155216E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.81D-09 Max=7.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205471 -0.000017178 0.000222353 2 6 0.000146136 -0.000000460 0.000140157 3 6 0.000133202 0.000003676 0.000152059 4 1 0.000022138 -0.000002392 0.000022120 5 1 0.000011871 -0.000000088 0.000010894 6 6 0.000101789 0.000009082 0.000100989 7 6 0.000096589 0.000004640 0.000115764 8 1 0.000010741 -0.000000358 0.000012229 9 1 0.000000431 0.000000653 0.000006261 10 6 0.000083600 0.000017557 0.000080164 11 1 0.000007784 0.000001558 0.000008262 12 1 0.000005025 0.000002490 0.000004208 13 6 0.000092689 0.000005187 0.000085494 14 1 0.000003451 0.000002472 0.000003262 15 6 0.000208711 -0.000006746 0.000230224 16 1 0.000022353 -0.000002111 0.000024079 17 8 -0.000476351 -0.000072149 -0.000404366 18 16 -0.000742518 0.000012316 -0.000766187 19 8 0.000066888 0.000041849 -0.000047964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766187 RMS 0.000182045 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 11.52290 # 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 -0.361440 -0.390941 1.939355 2 6 0 0.161808 -1.649991 1.422859 3 6 0 1.287344 0.865901 0.596975 4 1 0 -1.190826 -0.445007 2.644738 5 1 0 -0.309476 -2.568190 1.769912 6 6 0 1.826196 -0.418799 0.075419 7 6 0 1.777267 2.062328 0.231167 8 1 0 1.396162 3.000368 0.605672 9 1 0 2.597563 2.187675 -0.460124 10 6 0 2.848522 -0.478112 -0.794205 11 1 0 3.359390 0.391600 -1.180535 12 1 0 3.242546 -1.405717 -1.183479 13 6 0 1.187169 -1.659235 0.549700 14 1 0 1.584882 -2.592329 0.148353 15 6 0 0.165913 0.785742 1.549189 16 1 0 -0.213979 1.733131 1.933120 17 8 0 -1.141456 -0.735968 -1.820351 18 16 0 -1.691285 0.370887 -1.147809 19 8 0 -2.809025 0.638147 -0.334010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458000 0.000000 3 C 2.469843 2.877261 0.000000 4 H 1.090124 2.185085 3.471764 0.000000 5 H 2.184451 1.088872 3.964669 2.459677 0.000000 6 C 2.874158 2.470146 1.487560 3.962892 3.471640 7 C 3.675663 4.220326 1.343606 4.574016 5.306970 8 H 4.045844 4.880294 2.137257 4.766645 5.939149 9 H 4.600268 4.919981 2.140378 5.560853 6.003515 10 C 4.217084 3.675202 2.485765 5.305069 4.573409 11 H 4.918400 4.601118 2.770898 6.003090 5.561121 12 H 4.875507 4.042724 3.486126 5.935739 4.763477 13 C 2.436781 1.346796 2.527564 3.393877 2.134259 14 H 3.441216 2.130142 3.499878 4.306680 2.493717 15 C 1.347188 2.439011 1.473344 2.134412 3.394640 16 H 2.129194 3.441962 2.188914 2.490967 4.305476 17 O 3.855238 3.612803 3.782661 4.474832 4.115728 18 S 3.446658 3.758489 3.487340 3.911465 4.365853 19 O 3.495409 4.141016 4.207000 3.558754 4.577645 6 7 8 9 10 6 C 0.000000 7 C 2.486491 0.000000 8 H 3.486660 1.079543 0.000000 9 H 2.770473 1.080038 1.799932 0.000000 10 C 1.343471 2.941566 4.021048 2.698335 0.000000 11 H 2.141226 2.699509 3.721622 2.079725 1.080109 12 H 2.136558 4.021890 5.101351 3.721789 1.080389 13 C 1.473764 3.781495 4.664623 4.219914 2.441562 14 H 2.188101 4.659367 5.614536 4.923841 2.637255 15 C 2.525758 2.441989 2.703387 3.451909 3.779578 16 H 3.499167 2.640090 2.441426 3.720080 4.659057 17 O 3.535746 4.534108 5.126919 4.937426 4.127880 18 S 3.806910 4.097975 4.418279 4.708274 4.632028 19 O 4.771796 4.835472 4.913928 5.625668 5.784951 11 12 13 14 15 11 H 0.000000 12 H 1.801114 0.000000 13 C 3.452271 2.700510 0.000000 14 H 3.717345 2.435092 1.090834 0.000000 15 C 4.219601 4.662149 2.831935 3.922649 0.000000 16 H 4.925801 5.613655 3.922399 5.013073 1.090535 17 O 4.683843 4.480362 3.448486 3.841197 3.921558 18 S 5.050823 5.244071 3.910042 4.603690 3.300771 19 O 6.231110 6.443639 4.693450 5.474949 3.523986 16 17 18 19 16 H 0.000000 17 O 4.587506 0.000000 18 S 3.678351 1.407037 0.000000 19 O 3.615679 2.622630 1.408204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2984499 0.7156032 0.7004900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3482960755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000467 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -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) = -0.128912556088E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195830 -0.000014225 0.000212097 2 6 0.000128838 0.000004491 0.000123774 3 6 0.000126103 0.000006259 0.000146023 4 1 0.000021835 -0.000002260 0.000021065 5 1 0.000009912 0.000000558 0.000009132 6 6 0.000091670 0.000011344 0.000092946 7 6 0.000091758 0.000006922 0.000110754 8 1 0.000010652 -0.000000334 0.000011804 9 1 -0.000000510 0.000000744 0.000006219 10 6 0.000078557 0.000018693 0.000076825 11 1 0.000007809 0.000001383 0.000008583 12 1 0.000004326 0.000002781 0.000003847 13 6 0.000074442 0.000008485 0.000069576 14 1 0.000001074 0.000003602 0.000001784 15 6 0.000202947 -0.000003755 0.000223721 16 1 0.000022718 -0.000002585 0.000023595 17 8 -0.000451203 -0.000076553 -0.000377682 18 16 -0.000693657 -0.000001582 -0.000710968 19 8 0.000076901 0.000036032 -0.000053097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710968 RMS 0.000170459 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 11.82613 # 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 -0.352224 -0.391225 1.949494 2 6 0 0.167600 -1.649876 1.428515 3 6 0 1.293351 0.866170 0.603842 4 1 0 -1.179411 -0.445707 2.657364 5 1 0 -0.304188 -2.568145 1.774720 6 6 0 1.830427 -0.418223 0.079702 7 6 0 1.781608 2.062790 0.236441 8 1 0 1.401807 3.000621 0.612798 9 1 0 2.599058 2.188530 -0.458128 10 6 0 2.852241 -0.477185 -0.790554 11 1 0 3.363977 0.392611 -1.175528 12 1 0 3.245103 -1.404550 -1.181545 13 6 0 1.190577 -1.658738 0.552580 14 1 0 1.585870 -2.591519 0.148156 15 6 0 0.175508 0.785525 1.560196 16 1 0 -0.202014 1.732635 1.947068 17 8 0 -1.157315 -0.738880 -1.833813 18 16 0 -1.702134 0.370332 -1.161317 19 8 0 -2.808992 0.640224 -0.333854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458026 0.000000 3 C 2.469764 2.877131 0.000000 4 H 1.090086 2.185071 3.471675 0.000000 5 H 2.184453 1.088880 3.964543 2.459638 0.000000 6 C 2.874164 2.470073 1.487561 3.962855 3.471575 7 C 3.675592 4.220184 1.343607 4.573954 5.306826 8 H 4.045738 4.880142 2.137224 4.766562 5.938992 9 H 4.600200 4.919834 2.140395 5.560785 6.003366 10 C 4.217090 3.675155 2.485775 5.305030 4.573378 11 H 4.918365 4.601046 2.770904 6.003017 5.561068 12 H 4.875550 4.042724 3.486131 5.935733 4.763498 13 C 2.436841 1.346782 2.527519 3.393878 2.134237 14 H 3.441267 2.130141 3.499832 4.306671 2.493707 15 C 1.347143 2.438971 1.473326 2.134365 3.394588 16 H 2.129166 3.441931 2.188866 2.490983 4.305444 17 O 3.883612 3.637045 3.811051 4.500790 4.134675 18 S 3.475538 3.779468 3.512062 3.939731 4.382831 19 O 3.509027 4.148566 4.214207 3.575215 4.584077 6 7 8 9 10 6 C 0.000000 7 C 2.486438 0.000000 8 H 3.486603 1.079546 0.000000 9 H 2.770418 1.080028 1.799940 0.000000 10 C 1.343475 2.941504 4.020981 2.698267 0.000000 11 H 2.141222 2.699453 3.721551 2.079685 1.080104 12 H 2.136561 4.021810 5.101269 3.721684 1.080380 13 C 1.473737 3.781407 4.664534 4.219814 2.441558 14 H 2.188084 4.659260 5.614428 4.923718 2.637286 15 C 2.525793 2.441985 2.703336 3.451906 3.779598 16 H 3.499152 2.640077 2.441374 3.720056 4.659008 17 O 3.562437 4.557694 5.149648 4.957073 4.151314 18 S 3.826348 4.117597 4.438508 4.722349 4.647374 19 O 4.776562 4.839683 4.919192 5.626695 5.788500 11 12 13 14 15 11 H 0.000000 12 H 1.801099 0.000000 13 C 3.452255 2.700533 0.000000 14 H 3.717370 2.435170 1.090823 0.000000 15 C 4.219586 4.662187 2.831975 3.922678 0.000000 16 H 4.925705 5.613623 3.922412 5.013075 1.090509 17 O 4.706983 4.499983 3.471830 3.858176 3.952154 18 S 5.066180 5.256022 3.927130 4.615002 3.332351 19 O 6.235004 6.446064 4.697610 5.476432 3.537764 16 17 18 19 16 H 0.000000 17 O 4.616930 0.000000 18 S 3.710564 1.406922 0.000000 19 O 3.632120 2.622946 1.408073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935493 0.7106001 0.6953989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9553209161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000462 0.000035 0.000504 Rot= 1.000000 -0.000038 -0.000025 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) = -0.129745924380E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185777 -0.000011773 0.000200798 2 6 0.000112897 0.000009104 0.000108676 3 6 0.000118969 0.000008459 0.000139639 4 1 0.000021427 -0.000002186 0.000019818 5 1 0.000008164 0.000001243 0.000007549 6 6 0.000082419 0.000013225 0.000085463 7 6 0.000087168 0.000008943 0.000105847 8 1 0.000010525 -0.000000346 0.000011325 9 1 -0.000001328 0.000000826 0.000006262 10 6 0.000073912 0.000019638 0.000073550 11 1 0.000007720 0.000001110 0.000008846 12 1 0.000003723 0.000003076 0.000003552 13 6 0.000058452 0.000011480 0.000055637 14 1 -0.000001009 0.000004815 0.000000661 15 6 0.000196042 -0.000001214 0.000215685 16 1 0.000022888 -0.000003178 0.000022801 17 8 -0.000428676 -0.000079203 -0.000353437 18 16 -0.000643901 -0.000015185 -0.000654943 19 8 0.000084830 0.000031168 -0.000057729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654943 RMS 0.000159060 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 12.12935 # 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 -0.342945 -0.391369 1.959744 2 6 0 0.172995 -1.649584 1.433804 3 6 0 1.299422 0.866569 0.610822 4 1 0 -1.167762 -0.446273 2.670285 5 1 0 -0.299544 -2.567893 1.778900 6 6 0 1.834511 -0.417512 0.083887 7 6 0 1.786008 2.063381 0.241828 8 1 0 1.407661 3.000997 0.620192 9 1 0 2.600447 2.189519 -0.456182 10 6 0 2.855971 -0.476153 -0.786811 11 1 0 3.368879 0.393692 -1.170095 12 1 0 3.247517 -1.403273 -1.179677 13 6 0 1.193464 -1.658066 0.554964 14 1 0 1.585972 -2.590501 0.147075 15 6 0 0.185361 0.785428 1.571513 16 1 0 -0.189458 1.732235 1.961671 17 8 0 -1.173398 -0.742123 -1.847332 18 16 0 -1.712783 0.369502 -1.174650 19 8 0 -2.808651 0.642281 -0.333823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458051 0.000000 3 C 2.469690 2.877006 0.000000 4 H 1.090049 2.185057 3.471591 0.000000 5 H 2.184456 1.088888 3.964421 2.459602 0.000000 6 C 2.874167 2.470003 1.487562 3.962818 3.471513 7 C 3.675523 4.220039 1.343608 4.573896 5.306677 8 H 4.045636 4.879986 2.137191 4.766483 5.938829 9 H 4.600134 4.919683 2.140411 5.560719 6.003208 10 C 4.217086 3.675110 2.485784 5.304982 4.573349 11 H 4.918318 4.600972 2.770907 6.002931 5.561015 12 H 4.875585 4.042726 3.486135 5.935717 4.763523 13 C 2.436899 1.346769 2.527474 3.393879 2.134216 14 H 3.441318 2.130141 3.499786 4.306664 2.493699 15 C 1.347101 2.438934 1.473310 2.134322 3.394541 16 H 2.129144 3.441905 2.188820 2.491006 4.305418 17 O 3.912354 3.660889 3.839954 4.527297 4.152904 18 S 3.504256 3.799592 3.536717 3.968131 4.398749 19 O 3.522583 4.155402 4.221247 3.591953 4.589600 6 7 8 9 10 6 C 0.000000 7 C 2.486388 0.000000 8 H 3.486549 1.079550 0.000000 9 H 2.770368 1.080019 1.799949 0.000000 10 C 1.343479 2.941455 4.020924 2.698225 0.000000 11 H 2.141217 2.699420 3.721497 2.079700 1.080099 12 H 2.136564 4.021738 5.101195 3.721599 1.080372 13 C 1.473713 3.781313 4.664440 4.219706 2.441558 14 H 2.188069 4.659142 5.614310 4.923582 2.637329 15 C 2.525824 2.441986 2.703290 3.451906 3.779608 16 H 3.499133 2.640072 2.441334 3.720039 4.658945 17 O 3.589219 4.581869 5.173150 4.977120 4.175076 18 S 3.845335 4.137291 4.459080 4.736308 4.662517 19 O 4.780857 4.843737 4.924527 5.627366 5.791721 11 12 13 14 15 11 H 0.000000 12 H 1.801085 0.000000 13 C 3.452242 2.700561 0.000000 14 H 3.717406 2.435264 1.090812 0.000000 15 C 4.219556 4.662215 2.832014 3.922707 0.000000 16 H 4.925588 5.613579 3.922427 5.013078 1.090484 17 O 4.730857 4.519665 3.494568 3.874052 3.983483 18 S 5.081722 5.267573 3.943205 4.624971 3.364128 19 O 6.238832 6.448017 4.700900 5.476755 3.551747 16 17 18 19 16 H 0.000000 17 O 4.647481 0.000000 18 S 3.743537 1.406821 0.000000 19 O 3.649310 2.623230 1.407951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2887719 0.7056958 0.6903746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5686021157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000042 -0.000025 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) = -0.130525711619E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175291 -0.000009754 0.000188514 2 6 0.000098185 0.000013364 0.000094715 3 6 0.000111823 0.000010287 0.000132915 4 1 0.000020898 -0.000002156 0.000018406 5 1 0.000006608 0.000001955 0.000006123 6 6 0.000073985 0.000014743 0.000078465 7 6 0.000082803 0.000010720 0.000101018 8 1 0.000010366 -0.000000390 0.000010804 9 1 -0.000002008 0.000000903 0.000006364 10 6 0.000069614 0.000020393 0.000070303 11 1 0.000007525 0.000000751 0.000009048 12 1 0.000003207 0.000003368 0.000003311 13 6 0.000044580 0.000014187 0.000043478 14 1 -0.000002800 0.000006072 -0.000000150 15 6 0.000188050 0.000000908 0.000206247 16 1 0.000022860 -0.000003861 0.000021733 17 8 -0.000408420 -0.000080134 -0.000330903 18 16 -0.000593207 -0.000028439 -0.000598608 19 8 0.000090639 0.000027084 -0.000061783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598608 RMS 0.000147822 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 63 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 12.43258 # 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 -0.333631 -0.391377 1.970057 2 6 0 0.177995 -1.649113 1.438719 3 6 0 1.305557 0.867099 0.617901 4 1 0 -1.155933 -0.446712 2.683420 5 1 0 -0.295535 -2.567432 1.782455 6 6 0 1.838462 -0.416663 0.087981 7 6 0 1.790481 2.064102 0.247343 8 1 0 1.413728 3.001496 0.627853 9 1 0 2.601769 2.190644 -0.454240 10 6 0 2.859726 -0.475016 -0.782971 11 1 0 3.374098 0.394844 -1.164244 12 1 0 3.249815 -1.401884 -1.177853 13 6 0 1.195856 -1.657211 0.556873 14 1 0 1.585245 -2.589266 0.145171 15 6 0 0.195442 0.785448 1.583086 16 1 0 -0.176365 1.731925 1.976846 17 8 0 -1.189789 -0.745691 -1.860968 18 16 0 -1.723186 0.368380 -1.187743 19 8 0 -2.808017 0.644335 -0.333932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458075 0.000000 3 C 2.469621 2.876884 0.000000 4 H 1.090013 2.185043 3.471512 0.000000 5 H 2.184459 1.088896 3.964301 2.459568 0.000000 6 C 2.874168 2.469935 1.487564 3.962778 3.471454 7 C 3.675456 4.219888 1.343608 4.573840 5.306518 8 H 4.045536 4.879826 2.137159 4.766408 5.938656 9 H 4.600068 4.919523 2.140426 5.560655 6.003038 10 C 4.217072 3.675063 2.485791 5.304921 4.573323 11 H 4.918256 4.600896 2.770908 6.002825 5.560963 12 H 4.875609 4.042729 3.486138 5.935689 4.763553 13 C 2.436956 1.346758 2.527429 3.393880 2.134197 14 H 3.441368 2.130143 3.499737 4.306658 2.493694 15 C 1.347064 2.438899 1.473296 2.134284 3.394497 16 H 2.129129 3.441884 2.188777 2.491036 4.305399 17 O 3.941485 3.684418 3.869450 4.554339 4.170487 18 S 3.532676 3.818779 3.561230 3.996506 4.413531 19 O 3.536050 4.161546 4.228133 3.608903 4.594247 6 7 8 9 10 6 C 0.000000 7 C 2.486341 0.000000 8 H 3.486498 1.079555 0.000000 9 H 2.770323 1.080009 1.799958 0.000000 10 C 1.343481 2.941420 4.020879 2.698213 0.000000 11 H 2.141211 2.699415 3.721464 2.079783 1.080094 12 H 2.136566 4.021678 5.101132 3.721537 1.080364 13 C 1.473691 3.781211 4.664338 4.219589 2.441563 14 H 2.188057 4.659012 5.614180 4.923429 2.637385 15 C 2.525851 2.441990 2.703250 3.451910 3.779603 16 H 3.499110 2.640077 2.441308 3.720031 4.658865 17 O 3.616209 4.606726 5.197494 4.997686 4.199276 18 S 3.863820 4.157018 4.479946 4.750149 4.677418 19 O 4.784715 4.847660 4.929946 5.627729 5.794644 11 12 13 14 15 11 H 0.000000 12 H 1.801072 0.000000 13 C 3.452233 2.700596 0.000000 14 H 3.717455 2.435377 1.090802 0.000000 15 C 4.219508 4.662231 2.832052 3.922734 0.000000 16 H 4.925446 5.613519 3.922442 5.013082 1.090462 17 O 4.755556 4.539529 3.516835 3.888981 4.015565 18 S 5.097407 5.278700 3.958221 4.633578 3.395964 19 O 6.242613 6.449539 4.703365 5.475990 3.565900 16 17 18 19 16 H 0.000000 17 O 4.679148 0.000000 18 S 3.777107 1.406734 0.000000 19 O 3.667171 2.623485 1.407836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841340 0.7008859 0.6854187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1880417465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 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) = -0.131253123417E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164406 -0.000008107 0.000175360 2 6 0.000084598 0.000017269 0.000081796 3 6 0.000104711 0.000011752 0.000125904 4 1 0.000020244 -0.000002162 0.000016862 5 1 0.000005230 0.000002686 0.000004841 6 6 0.000066311 0.000015922 0.000071900 7 6 0.000078669 0.000012266 0.000096265 8 1 0.000010170 -0.000000459 0.000010243 9 1 -0.000002545 0.000000976 0.000006500 10 6 0.000065615 0.000020967 0.000067057 11 1 0.000007233 0.000000316 0.000009192 12 1 0.000002770 0.000003653 0.000003114 13 6 0.000032679 0.000016623 0.000032899 14 1 -0.000004307 0.000007340 -0.000000692 15 6 0.000179097 0.000002636 0.000195627 16 1 0.000022643 -0.000004610 0.000020437 17 8 -0.000390131 -0.000079345 -0.000309446 18 16 -0.000541747 -0.000041348 -0.000542688 19 8 0.000094355 0.000023626 -0.000065171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542688 RMS 0.000136772 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73580 # 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 -0.324317 -0.391247 1.980379 2 6 0 0.182601 -1.648457 1.443249 3 6 0 1.311755 0.867763 0.625072 4 1 0 -1.143978 -0.447027 2.696687 5 1 0 -0.292153 -2.566753 1.785382 6 6 0 1.842296 -0.415671 0.091988 7 6 0 1.795045 2.064955 0.252997 8 1 0 1.420013 3.002119 0.635783 9 1 0 2.603069 2.191912 -0.452253 10 6 0 2.863523 -0.473770 -0.779026 11 1 0 3.379639 0.396064 -1.157980 12 1 0 3.252026 -1.400378 -1.176056 13 6 0 1.197779 -1.656167 0.558328 14 1 0 1.583744 -2.587803 0.142498 15 6 0 0.205719 0.785583 1.594864 16 1 0 -0.162788 1.731701 1.992515 17 8 0 -1.206574 -0.749584 -1.874772 18 16 0 -1.733297 0.366952 -1.200531 19 8 0 -2.807111 0.646401 -0.334197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458098 0.000000 3 C 2.469554 2.876763 0.000000 4 H 1.089978 2.185029 3.471439 0.000000 5 H 2.184464 1.088905 3.964183 2.459537 0.000000 6 C 2.874166 2.469869 1.487567 3.962735 3.471398 7 C 3.675388 4.219729 1.343607 4.573787 5.306348 8 H 4.045437 4.879657 2.137127 4.766338 5.938470 9 H 4.600000 4.919353 2.140442 5.560592 6.002851 10 C 4.217043 3.675015 2.485796 5.304843 4.573298 11 H 4.918175 4.600817 2.770905 6.002697 5.560910 12 H 4.875619 4.042731 3.486140 5.935644 4.763586 13 C 2.437012 1.346748 2.527383 3.393881 2.134180 14 H 3.441418 2.130147 3.499685 4.306654 2.493692 15 C 1.347030 2.438867 1.473284 2.134250 3.394456 16 H 2.129119 3.441868 2.188736 2.491074 4.305386 17 O 3.971016 3.707701 3.899617 4.581888 4.187482 18 S 3.560657 3.836940 3.585524 4.024694 4.427098 19 O 3.549400 4.167021 4.234886 3.625997 4.598042 6 7 8 9 10 6 C 0.000000 7 C 2.486296 0.000000 8 H 3.486449 1.079560 0.000000 9 H 2.770283 1.079999 1.799967 0.000000 10 C 1.343483 2.941402 4.020848 2.698236 0.000000 11 H 2.141205 2.699443 3.721457 2.079947 1.080090 12 H 2.136568 4.021632 5.101080 3.721503 1.080356 13 C 1.473670 3.781098 4.664227 4.219458 2.441573 14 H 2.188049 4.658865 5.614033 4.923254 2.637457 15 C 2.525872 2.441999 2.703216 3.451918 3.779583 16 H 3.499081 2.640093 2.441299 3.720033 4.658766 17 O 3.643522 4.632359 5.222750 5.018898 4.224029 18 S 3.881748 4.176740 4.501057 4.763871 4.692039 19 O 4.788174 4.851488 4.935468 5.627840 5.797304 11 12 13 14 15 11 H 0.000000 12 H 1.801060 0.000000 13 C 3.452228 2.700638 0.000000 14 H 3.717519 2.435514 1.090793 0.000000 15 C 4.219436 4.662232 2.832090 3.922761 0.000000 16 H 4.925274 5.613440 3.922459 5.013088 1.090442 17 O 4.781177 4.559699 3.538755 3.903115 4.048417 18 S 5.113195 5.289376 3.972128 4.640804 3.427720 19 O 6.246371 6.450672 4.705057 5.474205 3.580194 16 17 18 19 16 H 0.000000 17 O 4.711918 0.000000 18 S 3.811113 1.406659 0.000000 19 O 3.685635 2.623711 1.407729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796531 0.6961661 0.6805333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8135748502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 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) = -0.131929374487E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.74D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153226 -0.000006764 0.000161541 2 6 0.000072051 0.000020808 0.000069847 3 6 0.000097682 0.000012870 0.000118673 4 1 0.000019465 -0.000002194 0.000015225 5 1 0.000004019 0.000003429 0.000003686 6 6 0.000059359 0.000016779 0.000065736 7 6 0.000074768 0.000013600 0.000091593 8 1 0.000009947 -0.000000552 0.000009657 9 1 -0.000002938 0.000001046 0.000006653 10 6 0.000061875 0.000021368 0.000063801 11 1 0.000006851 -0.000000183 0.000009283 12 1 0.000002403 0.000003925 0.000002951 13 6 0.000022603 0.000018803 0.000023720 14 1 -0.000005544 0.000008588 -0.000001009 15 6 0.000169344 0.000003989 0.000184083 16 1 0.000022251 -0.000005405 0.000018959 17 8 -0.000373537 -0.000076796 -0.000288513 18 16 -0.000489867 -0.000053990 -0.000488094 19 8 0.000096045 0.000020679 -0.000067791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489867 RMS 0.000125981 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03903 # 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 -0.315038 -0.390982 1.990653 2 6 0 0.186811 -1.647612 1.447378 3 6 0 1.318019 0.868562 0.632323 4 1 0 -1.131960 -0.447221 2.709996 5 1 0 -0.289396 -2.565850 1.787672 6 6 0 1.846027 -0.414534 0.095915 7 6 0 1.799720 2.065944 0.258808 8 1 0 1.426525 3.002869 0.643988 9 1 0 2.604392 2.193327 -0.450173 10 6 0 2.867376 -0.472413 -0.774972 11 1 0 3.385506 0.397355 -1.151310 12 1 0 3.254174 -1.398752 -1.174269 13 6 0 1.199257 -1.654926 0.559344 14 1 0 1.581521 -2.586101 0.139108 15 6 0 0.216159 0.785832 1.606796 16 1 0 -0.148780 1.731557 2.008600 17 8 0 -1.223834 -0.753801 -1.888781 18 16 0 -1.743067 0.365200 -1.212951 19 8 0 -2.805952 0.648493 -0.334633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458121 0.000000 3 C 2.469491 2.876644 0.000000 4 H 1.089944 2.185017 3.471370 0.000000 5 H 2.184470 1.088915 3.964064 2.459509 0.000000 6 C 2.874159 2.469804 1.487569 3.962688 3.471345 7 C 3.675320 4.219559 1.343605 4.573737 5.306162 8 H 4.045340 4.879477 2.137095 4.766273 5.938268 9 H 4.599930 4.919168 2.140457 5.560530 6.002644 10 C 4.216998 3.674964 2.485800 5.304745 4.573274 11 H 4.918072 4.600731 2.770900 6.002541 5.560855 12 H 4.875614 4.042732 3.486142 5.935579 4.763623 13 C 2.437066 1.346739 2.527335 3.393882 2.134166 14 H 3.441468 2.130153 3.499628 4.306652 2.493693 15 C 1.346999 2.438836 1.473274 2.134220 3.394418 16 H 2.129116 3.441856 2.188698 2.491119 4.305379 17 O 4.000945 3.730787 3.930528 4.609901 4.203927 18 S 3.588057 3.853983 3.609523 4.052529 4.439364 19 O 3.562599 4.171844 4.241530 3.643158 4.601003 6 7 8 9 10 6 C 0.000000 7 C 2.486253 0.000000 8 H 3.486403 1.079567 0.000000 9 H 2.770247 1.079990 1.799977 0.000000 10 C 1.343483 2.941403 4.020831 2.698301 0.000000 11 H 2.141198 2.699508 3.721479 2.080204 1.080086 12 H 2.136570 4.021600 5.101042 3.721500 1.080349 13 C 1.473652 3.780973 4.664104 4.219310 2.441588 14 H 2.188043 4.658698 5.613868 4.923053 2.637545 15 C 2.525888 2.442013 2.703191 3.451930 3.779544 16 H 3.499047 2.640121 2.441309 3.720048 4.658643 17 O 3.671262 4.658861 5.248990 5.040880 4.249441 18 S 3.899065 4.196420 4.522370 4.777476 4.706337 19 O 4.791274 4.855261 4.941118 5.627760 5.799740 11 12 13 14 15 11 H 0.000000 12 H 1.801049 0.000000 13 C 3.452228 2.700689 0.000000 14 H 3.717600 2.435678 1.090784 0.000000 15 C 4.219339 4.662217 2.832126 3.922786 0.000000 16 H 4.925069 5.613341 3.922476 5.013095 1.090424 17 O 4.807811 4.580289 3.560437 3.916590 4.082047 18 S 5.129045 5.299570 3.984873 4.646626 3.459258 19 O 6.250135 6.451460 4.706021 5.471467 3.594602 16 17 18 19 16 H 0.000000 17 O 4.745769 0.000000 18 S 3.845396 1.406597 0.000000 19 O 3.704636 2.623910 1.407630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2753477 0.6915329 0.6757210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4452174084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000446 0.000085 0.000501 Rot= 1.000000 -0.000055 -0.000023 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) = -0.132555875012E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.38D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141882 -0.000005666 0.000147272 2 6 0.000060492 0.000023987 0.000058852 3 6 0.000090826 0.000013656 0.000111320 4 1 0.000018573 -0.000002241 0.000013540 5 1 0.000002962 0.000004178 0.000002646 6 6 0.000053071 0.000017331 0.000059936 7 6 0.000071099 0.000014723 0.000087017 8 1 0.000009705 -0.000000665 0.000009061 9 1 -0.000003192 0.000001117 0.000006795 10 6 0.000058363 0.000021608 0.000060541 11 1 0.000006395 -0.000000742 0.000009332 12 1 0.000002091 0.000004184 0.000002810 13 6 0.000014205 0.000020741 0.000015762 14 1 -0.000006529 0.000009799 -0.000001145 15 6 0.000158970 0.000004980 0.000171915 16 1 0.000021709 -0.000006229 0.000017351 17 8 -0.000358391 -0.000072395 -0.000267604 18 16 -0.000438103 -0.000066480 -0.000435833 19 8 0.000095872 0.000018113 -0.000069567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438103 RMS 0.000115551 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34224 # 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 -0.305831 -0.390580 2.000821 2 6 0 0.190617 -1.646570 1.451084 3 6 0 1.324351 0.869499 0.639646 4 1 0 -1.119943 -0.447297 2.723256 5 1 0 -0.287269 -2.564713 1.789307 6 6 0 1.849670 -0.413246 0.099762 7 6 0 1.804528 2.067072 0.264792 8 1 0 1.433278 3.003746 0.652474 9 1 0 2.605789 2.194894 -0.447950 10 6 0 2.871302 -0.470943 -0.770804 11 1 0 3.391708 0.398715 -1.144237 12 1 0 3.256286 -1.397003 -1.172478 13 6 0 1.200313 -1.653480 0.559931 14 1 0 1.578627 -2.584148 0.135044 15 6 0 0.226731 0.786193 1.618831 16 1 0 -0.134394 1.731488 2.025028 17 8 0 -1.241643 -0.758346 -1.903016 18 16 0 -1.752449 0.363111 -1.224943 19 8 0 -2.804565 0.650620 -0.335251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458144 0.000000 3 C 2.469431 2.876524 0.000000 4 H 1.089912 2.185005 3.471305 0.000000 5 H 2.184477 1.088925 3.963944 2.459483 0.000000 6 C 2.874147 2.469740 1.487572 3.962636 3.471294 7 C 3.675250 4.219376 1.343602 4.573689 5.305958 8 H 4.045243 4.879285 2.137063 4.766212 5.938048 9 H 4.599856 4.918966 2.140471 5.560467 6.002413 10 C 4.216934 3.674908 2.485801 5.304625 4.573249 11 H 4.917944 4.600637 2.770892 6.002353 5.560796 12 H 4.875591 4.042732 3.486143 5.935491 4.763664 13 C 2.437119 1.346732 2.527284 3.393883 2.134153 14 H 3.441518 2.130160 3.499565 4.306652 2.493698 15 C 1.346972 2.438807 1.473266 2.134194 3.394382 16 H 2.129119 3.441849 2.188663 2.491171 4.305378 17 O 4.031245 3.753705 3.962239 4.638314 4.219840 18 S 3.614735 3.869812 3.633156 4.079841 4.450238 19 O 3.575611 4.176026 4.248092 3.660305 4.603140 6 7 8 9 10 6 C 0.000000 7 C 2.486212 0.000000 8 H 3.486360 1.079575 0.000000 9 H 2.770216 1.079980 1.799988 0.000000 10 C 1.343483 2.941425 4.020832 2.698410 0.000000 11 H 2.141190 2.699614 3.721533 2.080563 1.080083 12 H 2.136572 4.021586 5.101019 3.721533 1.080343 13 C 1.473635 3.780832 4.663967 4.219143 2.441609 14 H 2.188041 4.658509 5.613681 4.922822 2.637651 15 C 2.525897 2.442031 2.703173 3.451947 3.779484 16 H 3.499006 2.640164 2.441340 3.720076 4.658496 17 O 3.699517 4.686313 5.276274 5.063751 4.275607 18 S 3.915717 4.216026 4.543843 4.790969 4.720271 19 O 4.794054 4.859026 4.946931 5.627558 5.801989 11 12 13 14 15 11 H 0.000000 12 H 1.801038 0.000000 13 C 3.452232 2.700749 0.000000 14 H 3.717700 2.435870 1.090776 0.000000 15 C 4.219214 4.662183 2.832161 3.922811 0.000000 16 H 4.924827 5.613217 3.922494 5.013102 1.090408 17 O 4.835543 4.601405 3.581971 3.929525 4.116447 18 S 5.144913 5.309254 3.996400 4.651018 3.490445 19 O 6.253936 6.451947 4.706301 5.467840 3.609097 16 17 18 19 16 H 0.000000 17 O 4.780670 0.000000 18 S 3.879803 1.406547 0.000000 19 O 3.724112 2.624081 1.407538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2712376 0.6869837 0.6709853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0831014081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000443 0.000098 0.000499 Rot= 1.000000 -0.000059 -0.000022 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) = -0.133134340990E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.34D-08 Max=4.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130550 -0.000004747 0.000132819 2 6 0.000049872 0.000026802 0.000048765 3 6 0.000084186 0.000014129 0.000103942 4 1 0.000017577 -0.000002301 0.000011848 5 1 0.000002055 0.000004935 0.000001713 6 6 0.000047417 0.000017594 0.000054496 7 6 0.000067689 0.000015654 0.000082574 8 1 0.000009444 -0.000000797 0.000008453 9 1 -0.000003307 0.000001187 0.000006921 10 6 0.000055049 0.000021699 0.000057283 11 1 0.000005857 -0.000001351 0.000009337 12 1 0.000001836 0.000004429 0.000002693 13 6 0.000007327 0.000022454 0.000008870 14 1 -0.000007275 0.000010946 -0.000001134 15 6 0.000148189 0.000005619 0.000159414 16 1 0.000021034 -0.000007074 0.000015657 17 8 -0.000344462 -0.000066080 -0.000246345 18 16 -0.000387086 -0.000078974 -0.000386847 19 8 0.000094049 0.000015875 -0.000070458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387086 RMS 0.000105601 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.64546 # 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 -0.296738 -0.390039 2.010819 2 6 0 0.194012 -1.645325 1.454341 3 6 0 1.330754 0.870576 0.647030 4 1 0 -1.107999 -0.447256 2.736370 5 1 0 -0.285778 -2.563333 1.790262 6 6 0 1.853239 -0.411803 0.103532 7 6 0 1.809495 2.068339 0.270967 8 1 0 1.440290 3.004752 0.661251 9 1 0 2.607313 2.196616 -0.445531 10 6 0 2.875314 -0.469356 -0.766520 11 1 0 3.398249 0.400143 -1.136769 12 1 0 3.258383 -1.395125 -1.170672 13 6 0 1.200965 -1.651820 0.560097 14 1 0 1.575111 -2.581930 0.130345 15 6 0 0.237403 0.786666 1.630920 16 1 0 -0.119683 1.731490 2.041723 17 8 0 -1.260060 -0.763220 -1.917480 18 16 0 -1.761398 0.360671 -1.236455 19 8 0 -2.802975 0.652790 -0.336062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458166 0.000000 3 C 2.469373 2.876402 0.000000 4 H 1.089881 2.184994 3.471244 0.000000 5 H 2.184485 1.088936 3.963822 2.459461 0.000000 6 C 2.874130 2.469675 1.487574 3.962577 3.471244 7 C 3.675178 4.219178 1.343598 4.573642 5.305735 8 H 4.045145 4.879079 2.137032 4.766157 5.937806 9 H 4.599778 4.918744 2.140485 5.560404 6.002155 10 C 4.216850 3.674848 2.485801 5.304480 4.573224 11 H 4.917787 4.600535 2.770881 6.002129 5.560734 12 H 4.875548 4.042729 3.486143 5.935378 4.763708 13 C 2.437171 1.346725 2.527229 3.393884 2.134143 14 H 3.441568 2.130170 3.499496 4.306654 2.493707 15 C 1.346947 2.438779 1.473260 2.134172 3.394349 16 H 2.129128 3.441845 2.188631 2.491232 4.305383 17 O 4.061870 3.776455 3.994787 4.667041 4.235208 18 S 3.640547 3.884332 3.656354 4.106460 4.459627 19 O 3.588393 4.179571 4.254599 3.677348 4.604453 6 7 8 9 10 6 C 0.000000 7 C 2.486172 0.000000 8 H 3.486319 1.079585 0.000000 9 H 2.770189 1.079971 1.799999 0.000000 10 C 1.343481 2.941470 4.020852 2.698567 0.000000 11 H 2.141182 2.699766 3.721621 2.081034 1.080080 12 H 2.136574 4.021589 5.101012 3.721602 1.080337 13 C 1.473620 3.780673 4.663815 4.218953 2.441635 14 H 2.188042 4.658296 5.613471 4.922558 2.637777 15 C 2.525899 2.442055 2.703164 3.451968 3.779403 16 H 3.498958 2.640222 2.441396 3.720119 4.658321 17 O 3.728353 4.714786 5.304655 5.087617 4.302603 18 S 3.931651 4.235532 4.565442 4.804362 4.733802 19 O 4.796554 4.862833 4.952944 5.627308 5.804091 11 12 13 14 15 11 H 0.000000 12 H 1.801028 0.000000 13 C 3.452241 2.700819 0.000000 14 H 3.717819 2.436095 1.090769 0.000000 15 C 4.219058 4.662129 2.832195 3.922834 0.000000 16 H 4.924544 5.613067 3.922513 5.013111 1.090395 17 O 4.864440 4.623132 3.603421 3.942016 4.151588 18 S 5.160761 5.318397 4.006658 4.653959 3.521153 19 O 6.257806 6.452177 4.705939 5.463386 3.623650 16 17 18 19 16 H 0.000000 17 O 4.816568 0.000000 18 S 3.914183 1.406508 0.000000 19 O 3.743997 2.624224 1.407453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2673436 0.6825171 0.6663303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7274844523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000063 -0.000020 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) = -0.133666829002E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119386 -0.000003964 0.000118419 2 6 0.000040172 0.000029263 0.000039616 3 6 0.000077850 0.000014292 0.000096637 4 1 0.000016498 -0.000002361 0.000010192 5 1 0.000001287 0.000005697 0.000000874 6 6 0.000042342 0.000017593 0.000049402 7 6 0.000064533 0.000016397 0.000078293 8 1 0.000009179 -0.000000949 0.000007862 9 1 -0.000003295 0.000001261 0.000006999 10 6 0.000051918 0.000021653 0.000054043 11 1 0.000005261 -0.000002010 0.000009316 12 1 0.000001618 0.000004661 0.000002586 13 6 0.000001836 0.000023958 0.000002897 14 1 -0.000007812 0.000012019 -0.000001022 15 6 0.000137181 0.000005919 0.000146854 16 1 0.000020251 -0.000007921 0.000013925 17 8 -0.000331488 -0.000057817 -0.000224445 18 16 -0.000337575 -0.000091570 -0.000341989 19 8 0.000090854 0.000013879 -0.000070458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341989 RMS 0.000096254 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94867 # 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 -0.287803 -0.389358 2.020586 2 6 0 0.196984 -1.643870 1.457119 3 6 0 1.337231 0.871794 0.654467 4 1 0 -1.096198 -0.447100 2.749241 5 1 0 -0.284934 -2.561701 1.790509 6 6 0 1.856747 -0.410200 0.107223 7 6 0 1.814650 2.069749 0.277352 8 1 0 1.447580 3.005885 0.670333 9 1 0 2.609023 2.198497 -0.442865 10 6 0 2.879427 -0.467651 -0.762120 11 1 0 3.405135 0.401639 -1.128911 12 1 0 3.260486 -1.393116 -1.168845 13 6 0 1.201232 -1.649938 0.559845 14 1 0 1.571017 -2.579437 0.125044 15 6 0 0.248140 0.787250 1.643009 16 1 0 -0.104701 1.731556 2.058612 17 8 0 -1.279130 -0.768424 -1.932152 18 16 0 -1.769877 0.357866 -1.247440 19 8 0 -2.801206 0.655011 -0.337073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458189 0.000000 3 C 2.469316 2.876279 0.000000 4 H 1.089851 2.184985 3.471187 0.000000 5 H 2.184494 1.088948 3.963697 2.459441 0.000000 6 C 2.874106 2.469610 1.487576 3.962512 3.471196 7 C 3.675102 4.218964 1.343592 4.573598 5.305489 8 H 4.045048 4.878857 2.137001 4.766106 5.937543 9 H 4.599694 4.918502 2.140499 5.560341 6.001869 10 C 4.216744 3.674781 2.485799 5.304307 4.573198 11 H 4.917601 4.600423 2.770868 6.001868 5.560666 12 H 4.875485 4.042723 3.486143 5.935237 4.763756 13 C 2.437222 1.346718 2.527169 3.393885 2.134135 14 H 3.441619 2.130182 3.499420 4.306658 2.493721 15 C 1.346924 2.438753 1.473256 2.134154 3.394318 16 H 2.129142 3.441846 2.188602 2.491300 4.305393 17 O 4.092744 3.799010 4.028183 4.695971 4.249997 18 S 3.665362 3.897452 3.679062 4.132223 4.467444 19 O 3.600896 4.182478 4.261080 3.694188 4.604939 6 7 8 9 10 6 C 0.000000 7 C 2.486134 0.000000 8 H 3.486281 1.079595 0.000000 9 H 2.770166 1.079962 1.800010 0.000000 10 C 1.343478 2.941539 4.020891 2.698775 0.000000 11 H 2.141172 2.699965 3.721747 2.081623 1.080079 12 H 2.136576 4.021612 5.101022 3.721712 1.080332 13 C 1.473607 3.780497 4.663645 4.218739 2.441666 14 H 2.188047 4.658056 5.613235 4.922259 2.637923 15 C 2.525894 2.442084 2.703164 3.451994 3.779298 16 H 3.498902 2.640297 2.441477 3.720177 4.658117 17 O 3.757805 4.744324 5.334162 5.112566 4.330477 18 S 3.946826 4.254923 4.587144 4.817679 4.746898 19 O 4.798812 4.866736 4.959199 5.627088 5.806085 11 12 13 14 15 11 H 0.000000 12 H 1.801018 0.000000 13 C 3.452254 2.700899 0.000000 14 H 3.717958 2.436352 1.090762 0.000000 15 C 4.218869 4.662054 2.832228 3.922856 0.000000 16 H 4.924218 5.612890 3.922533 5.013120 1.090383 17 O 4.894547 4.645535 3.624819 3.954133 4.187415 18 S 5.176555 5.326976 4.015600 4.655431 3.551261 19 O 6.261779 6.452192 4.704972 5.458163 3.638230 16 17 18 19 16 H 0.000000 17 O 4.853388 0.000000 18 S 3.948394 1.406482 0.000000 19 O 3.764225 2.624340 1.407375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636874 0.6781331 0.6617602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3787581068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000067 -0.000018 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) = -0.134155705130E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108551 -0.000003251 0.000104295 2 6 0.000031358 0.000031369 0.000031365 3 6 0.000071860 0.000014184 0.000089488 4 1 0.000015352 -0.000002416 0.000008609 5 1 0.000000660 0.000006464 0.000000128 6 6 0.000037822 0.000017331 0.000044640 7 6 0.000061651 0.000016953 0.000074218 8 1 0.000008910 -0.000001119 0.000007282 9 1 -0.000003159 0.000001336 0.000007032 10 6 0.000048936 0.000021484 0.000050839 11 1 0.000004602 -0.000002711 0.000009269 12 1 0.000001441 0.000004880 0.000002488 13 6 -0.000002412 0.000025270 -0.000002270 14 1 -0.000008149 0.000013004 -0.000000831 15 6 0.000126133 0.000005875 0.000134500 16 1 0.000019384 -0.000008761 0.000012200 17 8 -0.000319198 -0.000047650 -0.000201744 18 16 -0.000290384 -0.000104336 -0.000301859 19 8 0.000086642 0.000012095 -0.000069648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319198 RMS 0.000087626 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 14.25188 # 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 -0.279069 -0.388536 2.030055 2 6 0 0.199522 -1.642199 1.459388 3 6 0 1.343787 0.873153 0.661946 4 1 0 -1.084619 -0.446828 2.761768 5 1 0 -0.284748 -2.559806 1.790015 6 6 0 1.860207 -0.408436 0.110832 7 6 0 1.820023 2.071300 0.283970 8 1 0 1.455175 3.007145 0.679735 9 1 0 2.610982 2.200538 -0.439896 10 6 0 2.883651 -0.465827 -0.757608 11 1 0 3.412369 0.403200 -1.120674 12 1 0 3.262614 -1.390974 -1.166995 13 6 0 1.201132 -1.647828 0.559176 14 1 0 1.566394 -2.576658 0.119172 15 6 0 0.258907 0.787942 1.655047 16 1 0 -0.089504 1.731680 2.075620 17 8 0 -1.298872 -0.773953 -1.946988 18 16 0 -1.777859 0.354685 -1.257863 19 8 0 -2.799282 0.657289 -0.338282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458211 0.000000 3 C 2.469260 2.876152 0.000000 4 H 1.089822 2.184977 3.471132 0.000000 5 H 2.184505 1.088960 3.963569 2.459425 0.000000 6 C 2.874076 2.469544 1.487578 3.962440 3.471149 7 C 3.675023 4.218732 1.343585 4.573554 5.305221 8 H 4.044950 4.878619 2.136971 4.766062 5.937255 9 H 4.599604 4.918236 2.140511 5.560276 6.001553 10 C 4.216614 3.674707 2.485796 5.304106 4.573171 11 H 4.917383 4.600300 2.770853 6.001567 5.560593 12 H 4.875400 4.042713 3.486143 5.935067 4.763807 13 C 2.437272 1.346713 2.527105 3.393887 2.134130 14 H 3.441669 2.130196 3.499337 4.306665 2.493738 15 C 1.346904 2.438728 1.473253 2.134140 3.394288 16 H 2.129162 3.441851 2.188577 2.491375 4.305408 17 O 4.123762 3.821313 4.062407 4.724966 4.264142 18 S 3.689058 3.909096 3.701237 4.156975 4.473611 19 O 3.613065 4.184744 4.267561 3.710722 4.604587 6 7 8 9 10 6 C 0.000000 7 C 2.486098 0.000000 8 H 3.486244 1.079607 0.000000 9 H 2.770147 1.079954 1.800022 0.000000 10 C 1.343473 2.941632 4.020949 2.699035 0.000000 11 H 2.141161 2.700213 3.721911 2.082332 1.080077 12 H 2.136578 4.021654 5.101049 3.721862 1.080328 13 C 1.473595 3.780301 4.663458 4.218500 2.441704 14 H 2.188055 4.657789 5.612973 4.921923 2.638090 15 C 2.525882 2.442118 2.703174 3.452024 3.779169 16 H 3.498838 2.640388 2.441585 3.720252 4.657883 17 O 3.787877 4.774950 5.364807 5.138666 4.359251 18 S 3.961213 4.274199 4.608941 4.830960 4.759535 19 O 4.800866 4.870791 4.965741 5.626980 5.808008 11 12 13 14 15 11 H 0.000000 12 H 1.801008 0.000000 13 C 3.452272 2.700990 0.000000 14 H 3.718117 2.436644 1.090755 0.000000 15 C 4.218646 4.661957 2.832259 3.922878 0.000000 16 H 4.923848 5.612684 3.922553 5.013130 1.090374 17 O 4.925879 4.668646 3.646168 3.965919 4.223843 18 S 5.192268 5.334974 4.023193 4.655430 3.580666 19 O 6.265885 6.452033 4.703436 5.452230 3.652800 16 17 18 19 16 H 0.000000 17 O 4.891028 0.000000 18 S 3.982307 1.406466 0.000000 19 O 3.784724 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602907 0.6738322 0.6572791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0374212127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO-innerdiene\ENDO-IRC.chk" B after Tr= 0.000435 0.000138 0.000485 Rot= 1.000000 -0.000072 -0.000015 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) = -0.134603563214E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=9.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098188 -0.000002565 0.000090649 2 6 0.000023422 0.000033128 0.000024026 3 6 0.000066275 0.000013817 0.000082572 4 1 0.000014157 -0.000002458 0.000007129 5 1 0.000000166 0.000007235 -0.000000537 6 6 0.000033797 0.000016837 0.000040209 7 6 0.000059033 0.000017327 0.000070377 8 1 0.000008643 -0.000001308 0.000006729 9 1 -0.000002904 0.000001415 0.000007007 10 6 0.000046097 0.000021203 0.000047689 11 1 0.000003896 -0.000003448 0.000009206 12 1 0.000001288 0.000005086 0.000002394 13 6 -0.000005545 0.000026407 -0.000006744 14 1 -0.000008312 0.000013887 -0.000000597 15 6 0.000115178 0.000005499 0.000122539 16 1 0.000018447 -0.000009581 0.000010516 17 8 -0.000307266 -0.000035819 -0.000178260 18 16 -0.000246336 -0.000117133 -0.000266743 19 8 0.000081774 0.000010472 -0.000068160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307266 RMS 0.000079815 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55508 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001453 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55508 2 -0.01986 -14.25188 3 -0.01981 -13.94867 4 -0.01975 -13.64546 5 -0.01970 -13.34224 6 -0.01963 -13.03903 7 -0.01957 -12.73580 8 -0.01949 -12.43258 9 -0.01942 -12.12935 10 -0.01933 -11.82613 11 -0.01924 -11.52290 12 -0.01915 -11.21967 13 -0.01905 -10.91645 14 -0.01894 -10.61322 15 -0.01883 -10.30999 16 -0.01871 -10.00676 17 -0.01858 -9.70352 18 -0.01844 -9.40029 19 -0.01829 -9.09705 20 -0.01812 -8.79381 21 -0.01795 -8.49057 22 -0.01775 -8.18732 23 -0.01754 -7.88407 24 -0.01732 -7.58083 25 -0.01707 -7.27758 26 -0.01680 -6.97434 27 -0.01650 -6.67109 28 -0.01618 -6.36785 29 -0.01582 -6.06462 30 -0.01543 -5.76138 31 -0.01501 -5.45815 32 -0.01455 -5.15491 33 -0.01404 -4.85168 34 -0.01349 -4.54844 35 -0.01288 -4.24520 36 -0.01222 -3.94196 37 -0.01150 -3.63871 38 -0.01070 -3.33546 39 -0.00984 -3.03221 40 -0.00891 -2.72896 41 -0.00790 -2.42571 42 -0.00683 -2.12246 43 -0.00569 -1.81922 44 -0.00450 -1.51598 45 -0.00330 -1.21275 46 -0.00213 -0.90953 47 -0.00109 -0.60633 48 -0.00031 -0.30331 49 0.00000 0.00000 50 -0.00040 0.30331 51 -0.00175 0.60645 52 -0.00420 0.90967 53 -0.00769 1.21290 54 -0.01200 1.51614 55 -0.01676 1.81937 56 -0.02153 2.12259 57 -0.02594 2.42574 58 -0.02967 2.72874 59 -0.03263 3.03153 60 -0.03488 3.33427 61 -0.03652 3.63687 62 -0.03769 3.93920 63 -0.03852 4.24171 64 -0.03913 4.54440 65 -0.03957 4.84697 66 -0.03988 5.14943 67 -0.04011 5.45197 68 -0.04028 5.75471 69 -0.04040 6.05764 70 -0.04048 6.36051 71 -0.04052 6.66151 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279069 -0.388536 2.030055 2 6 0 0.199522 -1.642199 1.459388 3 6 0 1.343787 0.873153 0.661946 4 1 0 -1.084619 -0.446828 2.761768 5 1 0 -0.284748 -2.559806 1.790015 6 6 0 1.860207 -0.408436 0.110832 7 6 0 1.820023 2.071300 0.283970 8 1 0 1.455175 3.007145 0.679735 9 1 0 2.610982 2.200538 -0.439896 10 6 0 2.883651 -0.465827 -0.757608 11 1 0 3.412369 0.403200 -1.120674 12 1 0 3.262614 -1.390974 -1.166995 13 6 0 1.201132 -1.647828 0.559176 14 1 0 1.566394 -2.576658 0.119172 15 6 0 0.258907 0.787942 1.655047 16 1 0 -0.089504 1.731680 2.075620 17 8 0 -1.298872 -0.773953 -1.946988 18 16 0 -1.777859 0.354685 -1.257863 19 8 0 -2.799282 0.657289 -0.338282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458211 0.000000 3 C 2.469260 2.876152 0.000000 4 H 1.089822 2.184977 3.471132 0.000000 5 H 2.184505 1.088960 3.963569 2.459425 0.000000 6 C 2.874076 2.469544 1.487578 3.962440 3.471149 7 C 3.675023 4.218732 1.343585 4.573554 5.305221 8 H 4.044950 4.878619 2.136971 4.766062 5.937255 9 H 4.599604 4.918236 2.140511 5.560276 6.001553 10 C 4.216614 3.674707 2.485796 5.304106 4.573171 11 H 4.917383 4.600300 2.770853 6.001567 5.560593 12 H 4.875400 4.042713 3.486143 5.935067 4.763807 13 C 2.437272 1.346713 2.527105 3.393887 2.134130 14 H 3.441669 2.130196 3.499337 4.306665 2.493738 15 C 1.346904 2.438728 1.473253 2.134140 3.394288 16 H 2.129162 3.441851 2.188577 2.491375 4.305408 17 O 4.123762 3.821313 4.062407 4.724966 4.264142 18 S 3.689058 3.909096 3.701237 4.156975 4.473611 19 O 3.613065 4.184744 4.267561 3.710722 4.604587 6 7 8 9 10 6 C 0.000000 7 C 2.486098 0.000000 8 H 3.486244 1.079607 0.000000 9 H 2.770147 1.079954 1.800022 0.000000 10 C 1.343473 2.941632 4.020949 2.699035 0.000000 11 H 2.141161 2.700213 3.721911 2.082332 1.080077 12 H 2.136578 4.021654 5.101049 3.721862 1.080328 13 C 1.473595 3.780301 4.663458 4.218500 2.441704 14 H 2.188055 4.657789 5.612973 4.921923 2.638090 15 C 2.525882 2.442118 2.703174 3.452024 3.779169 16 H 3.498838 2.640388 2.441585 3.720252 4.657883 17 O 3.787877 4.774950 5.364807 5.138666 4.359251 18 S 3.961213 4.274199 4.608941 4.830960 4.759535 19 O 4.800866 4.870791 4.965741 5.626980 5.808008 11 12 13 14 15 11 H 0.000000 12 H 1.801008 0.000000 13 C 3.452272 2.700990 0.000000 14 H 3.718117 2.436644 1.090755 0.000000 15 C 4.218646 4.661957 2.832259 3.922878 0.000000 16 H 4.923848 5.612684 3.922553 5.013130 1.090374 17 O 4.925879 4.668646 3.646168 3.965919 4.223843 18 S 5.192268 5.334974 4.023193 4.655430 3.580666 19 O 6.265885 6.452033 4.703436 5.452230 3.652800 16 17 18 19 16 H 0.000000 17 O 4.891028 0.000000 18 S 3.982307 1.406466 0.000000 19 O 3.784724 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602907 0.6738322 0.6572791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49318 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40070 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03805 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22220 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939069 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849237 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848655 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.954160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.374956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840906 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.349397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841781 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 4.150293 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846346 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.195155 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844236 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568624 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855457 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 H 0.000000 5 H 0.000000 6 C 0.000000 7 C 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 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576791 Mulliken charges: 1 1 C -0.122190 2 C -0.157353 3 C 0.060931 4 H 0.150763 5 H 0.151345 6 C 0.045840 7 C -0.374956 8 H 0.157622 9 H 0.159094 10 C -0.349397 11 H 0.156983 12 H 0.158219 13 C -0.150293 14 H 0.153654 15 C -0.195155 16 H 0.155764 17 O -0.568624 18 S 1.144543 19 O -0.576791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028573 2 C -0.006008 3 C 0.060931 6 C 0.045840 7 C -0.058240 10 C -0.034196 13 C 0.003361 15 C -0.039390 17 O -0.568624 18 S 1.144543 19 O -0.576791 APT charges: 1 1 C -0.122190 2 C -0.157353 3 C 0.060931 4 H 0.150763 5 H 0.151345 6 C 0.045840 7 C -0.374956 8 H 0.157622 9 H 0.159094 10 C -0.349397 11 H 0.156983 12 H 0.158219 13 C -0.150293 14 H 0.153654 15 C -0.195155 16 H 0.155764 17 O -0.568624 18 S 1.144543 19 O -0.576791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028573 2 C -0.006008 3 C 0.060931 6 C 0.045840 7 C -0.058240 10 C -0.034196 13 C 0.003361 15 C -0.039390 17 O -0.568624 18 S 1.144543 19 O -0.576791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0534 Y= 0.8389 Z= -0.3480 Tot= 1.3909 N-N= 3.270374212127D+02 E-N=-5.827068491448D+02 KE=-3.416342257462D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.848 -4.365 93.161 -49.882 11.140 61.103 This type of calculation cannot be archived. Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 6 minutes 1.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 13:45:50 2016.